Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_carbontetrachloride.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-100048.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= 100050. 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=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74190116 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08892 -24.81956 -24.80762 -19.23090 -14.50825 Alpha occ. eigenvalues -- -14.44326 -14.41332 -14.40409 -14.40281 -10.34296 Alpha occ. eigenvalues -- -10.33863 -10.32763 -10.31889 -10.31449 -10.29694 Alpha occ. eigenvalues -- -10.29552 -10.29191 -10.28814 -10.28399 -10.28158 Alpha occ. eigenvalues -- -10.27480 -10.27139 -10.26742 -10.26566 -10.26438 Alpha occ. eigenvalues -- -10.26118 -10.26077 -10.25992 -10.25505 -10.25405 Alpha occ. eigenvalues -- -10.22929 -8.05750 -5.99443 -5.99087 -5.98822 Alpha occ. eigenvalues -- -1.27588 -1.26913 -1.13343 -1.07174 -1.01274 Alpha occ. eigenvalues -- -0.95000 -0.93706 -0.91032 -0.90739 -0.88606 Alpha occ. eigenvalues -- -0.85607 -0.83938 -0.82671 -0.80053 -0.79316 Alpha occ. eigenvalues -- -0.79213 -0.77381 -0.75581 -0.69897 -0.68176 Alpha occ. eigenvalues -- -0.66465 -0.66389 -0.66250 -0.64987 -0.63119 Alpha occ. eigenvalues -- -0.62462 -0.61244 -0.59036 -0.58033 -0.57020 Alpha occ. eigenvalues -- -0.56443 -0.55982 -0.54286 -0.53906 -0.52018 Alpha occ. eigenvalues -- -0.51691 -0.50765 -0.49934 -0.49474 -0.48947 Alpha occ. eigenvalues -- -0.48489 -0.47774 -0.46998 -0.46678 -0.46120 Alpha occ. eigenvalues -- -0.45693 -0.45377 -0.45120 -0.44829 -0.44274 Alpha occ. eigenvalues -- -0.43238 -0.42151 -0.41834 -0.40989 -0.40639 Alpha occ. eigenvalues -- -0.39422 -0.39057 -0.38740 -0.38094 -0.37961 Alpha occ. eigenvalues -- -0.37735 -0.37663 -0.37304 -0.36650 -0.36296 Alpha occ. eigenvalues -- -0.34579 -0.34195 -0.32021 -0.31468 -0.30877 Alpha occ. eigenvalues -- -0.30618 -0.29806 -0.29117 -0.28758 -0.28466 Alpha occ. eigenvalues -- -0.27898 -0.26414 -0.24287 Alpha virt. eigenvalues -- -0.06334 -0.03016 -0.01597 -0.01287 -0.00525 Alpha virt. eigenvalues -- -0.00023 0.01172 0.04046 0.04153 0.04742 Alpha virt. eigenvalues -- 0.08204 0.08727 0.10094 0.10915 0.11325 Alpha virt. eigenvalues -- 0.12355 0.12823 0.13081 0.13922 0.14752 Alpha virt. eigenvalues -- 0.14870 0.15253 0.15568 0.15797 0.17009 Alpha virt. eigenvalues -- 0.17336 0.17576 0.17849 0.18652 0.18791 Alpha virt. eigenvalues -- 0.19171 0.19973 0.20392 0.21152 0.21536 Alpha virt. eigenvalues -- 0.21975 0.22288 0.22841 0.23910 0.24623 Alpha virt. eigenvalues -- 0.25319 0.25620 0.26242 0.27219 0.27895 Alpha virt. eigenvalues -- 0.29294 0.30266 0.30517 0.31151 0.32457 Alpha virt. eigenvalues -- 0.33423 0.33806 0.34755 0.35709 0.36995 Alpha virt. eigenvalues -- 0.37854 0.38462 0.39097 0.40480 0.41299 Alpha virt. eigenvalues -- 0.43812 0.44177 0.45232 0.45524 0.48570 Alpha virt. eigenvalues -- 0.49197 0.50447 0.50973 0.51408 0.52233 Alpha virt. eigenvalues -- 0.52492 0.53020 0.53340 0.53998 0.54660 Alpha virt. eigenvalues -- 0.54696 0.55075 0.55371 0.55559 0.56887 Alpha virt. eigenvalues -- 0.57509 0.57901 0.58125 0.58760 0.58967 Alpha virt. eigenvalues -- 0.59225 0.59721 0.59928 0.60411 0.61109 Alpha virt. eigenvalues -- 0.61362 0.61718 0.62442 0.62800 0.63402 Alpha virt. eigenvalues -- 0.64406 0.65254 0.65800 0.66224 0.66370 Alpha virt. eigenvalues -- 0.66803 0.67140 0.67272 0.67439 0.68370 Alpha virt. eigenvalues -- 0.69155 0.70628 0.71716 0.72037 0.73180 Alpha virt. eigenvalues -- 0.73842 0.74219 0.75186 0.75459 0.76224 Alpha virt. eigenvalues -- 0.77384 0.77887 0.78805 0.79063 0.79507 Alpha virt. eigenvalues -- 0.79775 0.80329 0.80506 0.81212 0.81681 Alpha virt. eigenvalues -- 0.82439 0.82937 0.83165 0.83504 0.84071 Alpha virt. eigenvalues -- 0.84472 0.85059 0.85715 0.86383 0.86785 Alpha virt. eigenvalues -- 0.87602 0.88148 0.88505 0.88886 0.89172 Alpha virt. eigenvalues -- 0.89537 0.90249 0.90772 0.91217 0.91907 Alpha virt. eigenvalues -- 0.93124 0.94265 0.94674 0.95547 0.96042 Alpha virt. eigenvalues -- 0.96145 0.96687 0.98174 0.98840 0.99329 Alpha virt. eigenvalues -- 1.00019 1.00465 1.00950 1.02451 1.03118 Alpha virt. eigenvalues -- 1.04418 1.05606 1.05948 1.07987 1.09680 Alpha virt. eigenvalues -- 1.11166 1.12584 1.13395 1.14227 1.14611 Alpha virt. eigenvalues -- 1.15780 1.16206 1.17303 1.17651 1.18531 Alpha virt. eigenvalues -- 1.19290 1.19866 1.21762 1.22483 1.22673 Alpha virt. eigenvalues -- 1.23408 1.23824 1.25686 1.26197 1.28139 Alpha virt. eigenvalues -- 1.28868 1.29086 1.30478 1.31387 1.32058 Alpha virt. eigenvalues -- 1.33200 1.33459 1.34804 1.35618 1.36446 Alpha virt. eigenvalues -- 1.37223 1.37565 1.37823 1.38265 1.38507 Alpha virt. eigenvalues -- 1.38890 1.39446 1.39986 1.40538 1.41951 Alpha virt. eigenvalues -- 1.43517 1.43656 1.44158 1.45056 1.45842 Alpha virt. eigenvalues -- 1.47105 1.48056 1.49123 1.50006 1.50612 Alpha virt. eigenvalues -- 1.52229 1.52249 1.53202 1.54015 1.55437 Alpha virt. eigenvalues -- 1.57478 1.59161 1.60395 1.63299 1.63697 Alpha virt. eigenvalues -- 1.65287 1.66129 1.68428 1.69412 1.71018 Alpha virt. eigenvalues -- 1.72459 1.73978 1.75364 1.76023 1.76129 Alpha virt. eigenvalues -- 1.77045 1.77564 1.78112 1.78924 1.80316 Alpha virt. eigenvalues -- 1.80842 1.81026 1.81588 1.82057 1.82501 Alpha virt. eigenvalues -- 1.82544 1.83655 1.85379 1.86186 1.86804 Alpha virt. eigenvalues -- 1.87766 1.89085 1.89917 1.90560 1.91772 Alpha virt. eigenvalues -- 1.92104 1.92717 1.93306 1.93915 1.94047 Alpha virt. eigenvalues -- 1.94489 1.94742 1.95710 1.96452 1.97257 Alpha virt. eigenvalues -- 1.97495 1.98547 1.98666 1.98925 2.00661 Alpha virt. eigenvalues -- 2.01409 2.01528 2.03492 2.04388 2.05790 Alpha virt. eigenvalues -- 2.06076 2.06854 2.06875 2.07494 2.09090 Alpha virt. eigenvalues -- 2.09317 2.10448 2.11264 2.11850 2.12799 Alpha virt. eigenvalues -- 2.13059 2.13555 2.15134 2.15891 2.17011 Alpha virt. eigenvalues -- 2.18347 2.19205 2.20966 2.22210 2.22964 Alpha virt. eigenvalues -- 2.23657 2.24763 2.25346 2.26265 2.26687 Alpha virt. eigenvalues -- 2.27684 2.28106 2.28585 2.29269 2.30334 Alpha virt. eigenvalues -- 2.30608 2.31591 2.31751 2.32932 2.33795 Alpha virt. eigenvalues -- 2.35500 2.35916 2.36472 2.37738 2.38584 Alpha virt. eigenvalues -- 2.39514 2.40493 2.40696 2.41622 2.42145 Alpha virt. eigenvalues -- 2.42964 2.44631 2.46024 2.46474 2.47522 Alpha virt. eigenvalues -- 2.48499 2.49763 2.49859 2.50845 2.51083 Alpha virt. eigenvalues -- 2.51901 2.53305 2.54800 2.55083 2.56284 Alpha virt. eigenvalues -- 2.57674 2.57922 2.58514 2.59181 2.59428 Alpha virt. eigenvalues -- 2.59540 2.60217 2.61105 2.61993 2.62299 Alpha virt. eigenvalues -- 2.62480 2.64841 2.65642 2.66617 2.67115 Alpha virt. eigenvalues -- 2.68237 2.69462 2.69830 2.70130 2.70695 Alpha virt. eigenvalues -- 2.72755 2.73833 2.76054 2.76751 2.76999 Alpha virt. eigenvalues -- 2.78161 2.79485 2.80434 2.81223 2.83794 Alpha virt. eigenvalues -- 2.84248 2.84964 2.85588 2.87945 2.89801 Alpha virt. eigenvalues -- 2.90615 2.92365 2.92449 2.95001 2.95668 Alpha virt. eigenvalues -- 2.97658 2.99330 3.02661 3.05589 3.06261 Alpha virt. eigenvalues -- 3.06899 3.08226 3.10078 3.11675 3.13975 Alpha virt. eigenvalues -- 3.15130 3.19514 3.20230 3.20950 3.21229 Alpha virt. eigenvalues -- 3.25416 3.26983 3.28405 3.31853 3.33090 Alpha virt. eigenvalues -- 3.37132 3.37760 3.40319 3.41819 3.47096 Alpha virt. eigenvalues -- 3.48173 3.49033 3.49495 3.51445 3.53680 Alpha virt. eigenvalues -- 3.55705 3.57838 3.58597 3.79816 3.81314 Alpha virt. eigenvalues -- 3.85676 3.98292 4.04694 4.08180 4.09520 Alpha virt. eigenvalues -- 4.10446 4.11858 4.16108 4.16616 4.17541 Alpha virt. eigenvalues -- 4.19615 4.21173 4.24534 4.30620 4.34064 Alpha virt. eigenvalues -- 4.38118 4.38812 4.43396 4.44642 4.45179 Alpha virt. eigenvalues -- 4.46040 4.50267 4.55041 4.61515 4.66020 Alpha virt. eigenvalues -- 4.66159 4.78226 4.88580 4.93216 5.34624 Alpha virt. eigenvalues -- 5.72670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.351311 -0.000058 -0.000000 -0.000006 0.000016 -0.082325 2 F -0.000058 9.106689 -0.000001 0.000014 -0.000580 -0.000000 3 F -0.000000 -0.000001 9.077154 0.000000 -0.000000 -0.000000 4 O -0.000006 0.000014 0.000000 8.219973 -0.005551 0.003634 5 N 0.000016 -0.000580 -0.000000 -0.005551 6.781162 0.000009 6 N -0.082325 -0.000000 -0.000000 0.003634 0.000009 6.884640 7 N -0.000002 -0.000003 -0.000000 -0.018201 0.258835 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000017 -0.075164 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001921 0.000766 0.000000 0.227736 -0.038381 -0.003234 11 C -0.066475 -0.006072 -0.000000 -0.065391 0.003904 -0.065334 12 C 0.002408 -0.003635 -0.000000 -0.044261 0.228412 -0.003982 13 C -0.000214 -0.059106 0.000019 -0.056356 -0.009698 0.000042 14 C 0.003313 0.000095 -0.000000 -0.003928 -0.000085 -0.006488 15 C 0.292270 -0.000037 0.000000 -0.003754 0.000335 0.441250 16 C -0.000067 0.270865 0.003400 0.003123 -0.000157 -0.000001 17 C 0.000004 0.003009 0.003266 -0.008263 0.000940 0.000002 18 C -0.091680 -0.000000 -0.000000 0.000314 -0.000005 0.433031 19 C -0.000001 -0.037231 -0.037524 -0.000051 -0.000037 0.000000 20 C -0.000000 -0.000022 -0.041394 0.000942 -0.000000 0.000000 21 C -0.000002 0.000106 0.000000 -0.000231 0.377440 -0.000000 22 C 0.319933 0.000000 0.000000 -0.000010 -0.000001 -0.111683 23 C -0.000000 0.002568 0.289942 -0.000016 0.000014 0.000000 24 C 0.002764 -0.000000 -0.000000 0.000017 -0.000000 -0.068145 25 C 0.000000 -0.000000 0.000000 0.000273 -0.111528 -0.000000 26 C 0.000251 0.000000 0.000000 0.000000 0.000000 0.004809 27 C 0.000153 -0.000000 0.000000 -0.000084 0.000000 -0.008479 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000114 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000819 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000811 0.013277 0.000000 0.003235 -0.000019 0.003859 33 H -0.001697 0.000159 0.000000 -0.000495 -0.037373 0.002218 34 H 0.001585 0.012660 0.000000 0.003548 -0.034253 0.000171 35 H 0.000240 -0.000002 -0.000000 0.007726 -0.000002 0.007261 36 H -0.000185 0.000006 0.000000 -0.000401 -0.000001 0.000258 37 H 0.001110 -0.000000 0.000000 0.000214 0.000001 -0.000341 38 H 0.000013 0.000002 0.000000 0.288497 -0.008847 0.000031 39 H 0.000000 -0.000020 -0.000021 0.021038 0.000046 -0.000000 40 H 0.000000 -0.000463 -0.001561 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000930 0.000004 -0.000001 0.000000 42 H -0.000001 0.000486 0.000000 0.000001 -0.043622 -0.000000 43 H -0.029698 0.000000 -0.000000 -0.000000 0.000000 0.003961 44 H 0.000000 -0.000000 0.000000 0.000005 0.005077 -0.000000 45 H -0.000040 0.000000 0.000000 0.000000 -0.000000 0.000011 46 H 0.000123 -0.000000 -0.000000 0.000375 -0.000000 0.016866 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.001921 -0.066475 0.002408 2 F -0.000003 0.000003 0.000000 0.000766 -0.006072 -0.003635 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018201 -0.000017 -0.000000 0.227736 -0.065391 -0.044261 5 N 0.258835 -0.075164 0.000000 -0.038381 0.003904 0.228412 6 N 0.000003 0.000000 -0.000000 -0.003234 -0.065334 -0.003982 7 N 6.841846 -0.062921 -0.000000 -0.000063 0.000002 -0.058799 8 N -0.062921 6.734245 0.000000 -0.000182 0.000001 0.005318 9 N -0.000000 0.000000 6.715272 -0.000000 0.000000 0.000000 10 C -0.000063 -0.000182 -0.000000 4.955626 0.346786 0.336742 11 C 0.000002 0.000001 0.000000 0.346786 5.169241 -0.054976 12 C -0.058799 0.005318 0.000000 0.336742 -0.054976 5.071179 13 C -0.001084 -0.000412 -0.000000 0.281783 -0.070128 -0.069460 14 C -0.000001 -0.000000 -0.000000 -0.046653 0.355299 0.005334 15 C -0.000023 -0.000000 0.000000 -0.040617 0.320819 -0.008192 16 C -0.000024 -0.000064 0.000000 -0.050683 -0.000201 -0.004855 17 C 0.000744 -0.000084 -0.000000 -0.041491 -0.003311 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H -0.000000 -0.000000 0.000000 0.000176 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000006 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000102 -0.000000 -0.000000 0.000000 0.000000 43 H 0.474409 -0.000000 0.002420 -0.000010 -0.000001 0.000000 44 H -0.000000 0.503236 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002420 -0.000000 0.547130 -0.000135 -0.004325 0.000015 46 H -0.000010 -0.000000 -0.000135 0.512368 0.000014 -0.004073 47 H -0.000001 0.000000 -0.004325 0.000014 0.523389 -0.000137 48 H 0.000000 0.000000 0.000015 -0.004073 -0.000137 0.522671 Mulliken charges: 1 1 S 0.299666 2 F -0.303475 3 F -0.292350 4 O -0.573654 5 N -0.290887 6 N -0.452733 7 N -0.322534 8 N -0.494297 9 N -0.507494 10 C 0.218057 11 C -0.151811 12 C -0.115492 13 C -0.016542 14 C -0.381875 15 C 0.030158 16 C 0.339823 17 C -0.146810 18 C 0.259896 19 C -0.241967 20 C -0.190064 21 C 0.277367 22 C -0.395704 23 C 0.366093 24 C 0.046968 25 C 0.211433 26 C -0.152874 27 C -0.142499 28 C -0.116494 29 C -0.110620 30 C 0.038792 31 C 0.269920 32 H 0.157218 33 H 0.197511 34 H 0.175212 35 H 0.172448 36 H 0.143901 37 H 0.143206 38 H 0.350991 39 H 0.163507 40 H 0.173660 41 H 0.161940 42 H 0.186502 43 H 0.191715 44 H 0.169617 45 H 0.147422 46 H 0.172999 47 H 0.166725 48 H 0.167429 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.299666 2 F -0.303475 3 F -0.292350 4 O -0.222663 5 N -0.290887 6 N -0.452733 7 N -0.322534 8 N -0.494297 9 N -0.507494 10 C 0.218057 11 C 0.005407 12 C 0.257231 13 C -0.016542 14 C 0.077680 15 C 0.030158 16 C 0.339823 17 C 0.016696 18 C 0.259896 19 C -0.068307 20 C -0.028124 21 C 0.463870 22 C -0.203989 23 C 0.366093 24 C 0.046968 25 C 0.381050 26 C -0.005452 27 C 0.030500 28 C 0.050231 29 C 0.056808 30 C 0.038792 31 C 0.269920 Electronic spatial extent (au): = 17290.0809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8212 Y= -2.9473 Z= 4.4377 Tot= 7.1849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -243.9374 YY= -189.8984 ZZ= -167.0289 XY= -4.9929 XZ= 23.7023 YZ= -5.5978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6492 YY= 10.3898 ZZ= 33.2593 XY= -4.9929 XZ= 23.7023 YZ= -5.5978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -560.1433 YYY= 14.2392 ZZZ= -43.4195 XYY= 9.3412 XXY= -134.0522 XXZ= 201.7063 XZZ= -27.3894 YZZ= 15.4451 YYZ= -37.2987 XYZ= 21.8347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24642.4181 YYYY= -2976.0517 ZZZZ= -1942.1192 XXXY= -685.2746 XXXZ= 1502.7934 YYYX= 327.2165 YYYZ= 55.2030 ZZZX= 28.0627 ZZZY= 157.6586 XXYY= -3849.8658 XXZZ= -3336.8206 YYZZ= -812.3827 XXYZ= 93.0192 YYXZ= 52.8161 ZZXY= -44.3302 N-N= 3.099006727249D+03 E-N=-1.039771449848D+04 KE= 1.781248114516D+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 0.000560717 0.000267752 -0.000647279 2 9 -0.000184133 -0.000027898 -0.000794146 3 9 -0.001167205 -0.000154368 -0.000307955 4 8 0.000704619 0.000658679 -0.000912114 5 7 -0.000976209 0.000550884 0.000530776 6 7 0.000406671 0.000204880 -0.000866110 7 7 -0.000428767 0.000715592 0.000153432 8 7 -0.000111735 0.000591298 -0.000557745 9 7 0.000536868 0.000186597 -0.000245698 10 6 -0.000680758 -0.000383764 0.001101528 11 6 -0.000266631 0.000001454 0.000238636 12 6 0.000052599 -0.000621996 0.000396781 13 6 0.000169439 0.000061317 -0.000248549 14 6 -0.000066096 -0.000006381 0.000213996 15 6 -0.000921167 -0.000407521 0.001069033 16 6 0.000199971 -0.000149135 0.000952031 17 6 0.000330730 -0.000000649 0.000127367 18 6 0.000092284 -0.000040534 0.000369789 19 6 -0.000388071 -0.000057563 0.000009038 20 6 -0.000542115 0.000040154 -0.000462487 21 6 0.000736440 -0.002329363 0.001471506 22 6 0.000052313 -0.000103736 0.000068337 23 6 0.001754221 0.000194522 0.000530032 24 6 -0.000289399 -0.000013612 0.000073785 25 6 0.000702977 0.000744688 -0.001658576 26 6 0.000239287 -0.000245919 0.000685035 27 6 0.000127397 0.000044749 -0.000087269 28 6 0.000725106 -0.000011782 0.000386607 29 6 -0.000057980 0.000371762 -0.001149540 30 6 -0.000230755 -0.000086989 0.000130981 31 6 -0.000993770 -0.000310668 0.000370843 32 1 0.000214345 0.000016727 -0.000240025 33 1 -0.000191983 0.000196568 0.000213897 34 1 0.000150870 0.000183785 -0.000125789 35 1 -0.000047762 -0.000270170 -0.000206448 36 1 0.000062010 -0.000029689 -0.000017995 37 1 -0.000067207 0.000044501 -0.000005502 38 1 -0.000381561 -0.000048010 -0.000213581 39 1 -0.000330708 0.000084847 -0.000210208 40 1 0.000021819 -0.000015164 0.000137815 41 1 0.000157486 0.000036973 -0.000131517 42 1 0.000162225 -0.000032332 0.000009971 43 1 0.000019140 -0.000058293 0.000172815 44 1 0.000049506 0.000045710 -0.000162384 45 1 0.000117583 0.000124289 -0.000144466 46 1 0.000414662 0.000183095 -0.000250341 47 1 -0.000194368 -0.000113367 0.000247471 48 1 -0.000242908 -0.000031918 -0.000015776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329363 RMS 0.000504187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001925153 RMS 0.000327196 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=-1.86822772D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04626769 RMS(Int)= 0.00056515 Iteration 2 RMS(Cart)= 0.00106336 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30741 -0.00041 0.00000 -0.00132 -0.00132 3.30608 R2 3.23730 -0.00042 0.00000 -0.00143 -0.00143 3.23587 R3 2.55707 -0.00080 0.00000 -0.00147 -0.00147 2.55559 R4 2.52469 0.00122 0.00000 0.00209 0.00209 2.52678 R5 2.64708 0.00127 0.00000 0.00279 0.00279 2.64987 R6 1.84453 0.00003 0.00000 0.00005 0.00005 1.84458 R7 2.54836 0.00097 0.00000 0.00158 0.00158 2.54994 R8 2.73271 0.00023 0.00000 0.00058 0.00058 2.73329 R9 2.53848 -0.00113 0.00000 -0.00206 -0.00206 2.53642 R10 2.44823 0.00120 0.00000 0.00185 0.00186 2.45009 R11 2.59862 0.00079 0.00000 0.00167 0.00167 2.60029 R12 2.50095 -0.00048 0.00000 -0.00081 -0.00081 2.50014 R13 2.49434 0.00193 0.00000 0.00322 0.00322 2.49756 R14 2.55359 0.00084 0.00000 0.00169 0.00169 2.55528 R15 2.19576 0.00062 0.00000 0.00049 0.00049 2.19625 R16 2.94923 0.00037 0.00000 0.00139 0.00139 2.95062 R17 2.92052 0.00024 0.00000 0.00087 0.00087 2.92138 R18 2.89755 0.00006 0.00000 0.00021 0.00021 2.89775 R19 2.89009 0.00016 0.00000 0.00056 0.00056 2.89065 R20 2.84139 0.00039 0.00000 0.00122 0.00122 2.84261 R21 2.07002 -0.00030 0.00000 -0.00088 -0.00088 2.06914 R22 2.06611 -0.00012 0.00000 -0.00036 -0.00036 2.06575 R23 2.06038 -0.00023 0.00000 -0.00066 -0.00066 2.05972 R24 2.63452 0.00021 0.00000 0.00046 0.00046 2.63499 R25 2.63804 0.00035 0.00000 0.00078 0.00078 2.63882 R26 2.06133 0.00001 0.00000 0.00002 0.00002 2.06135 R27 2.06568 -0.00004 0.00000 -0.00013 -0.00013 2.06555 R28 2.06574 -0.00006 0.00000 -0.00019 -0.00019 2.06556 R29 2.61575 0.00007 0.00000 0.00013 0.00013 2.61588 R30 2.62755 0.00014 0.00000 0.00030 0.00030 2.62785 R31 2.04914 -0.00005 0.00000 -0.00013 -0.00013 2.04900 R32 2.59387 -0.00005 0.00000 -0.00017 -0.00017 2.59370 R33 2.77692 0.00016 0.00000 0.00044 0.00044 2.77736 R34 2.62085 0.00004 0.00000 0.00007 0.00007 2.62092 R35 2.04709 0.00009 0.00000 0.00025 0.00025 2.04734 R36 2.61905 0.00007 0.00000 0.00014 0.00014 2.61919 R37 2.04857 0.00007 0.00000 0.00021 0.00021 2.04878 R38 2.04356 -0.00004 0.00000 -0.00012 -0.00012 2.04343 R39 2.04174 0.00015 0.00000 0.00041 0.00041 2.04215 R40 2.64811 0.00058 0.00000 0.00127 0.00127 2.64938 R41 2.64814 0.00074 0.00000 0.00161 0.00161 2.64976 R42 2.04310 0.00015 0.00000 0.00041 0.00041 2.04351 R43 2.61627 -0.00010 0.00000 -0.00019 -0.00019 2.61608 R44 2.05133 -0.00018 0.00000 -0.00051 -0.00051 2.05083 R45 2.61800 -0.00019 0.00000 -0.00040 -0.00040 2.61760 R46 2.04966 -0.00021 0.00000 -0.00060 -0.00060 2.04905 R47 2.64823 0.00055 0.00000 0.00121 0.00121 2.64943 R48 2.05015 -0.00003 0.00000 -0.00008 -0.00008 2.05008 R49 2.64650 0.00038 0.00000 0.00082 0.00082 2.64733 R50 2.05036 -0.00000 0.00000 -0.00001 -0.00001 2.05035 R51 2.70157 -0.00048 0.00000 -0.00118 -0.00118 2.70040 A1 1.56032 0.00058 0.00000 0.00180 0.00180 1.56213 A2 1.87396 -0.00007 0.00000 -0.00046 -0.00046 1.87350 A3 2.09556 -0.00010 0.00000 -0.00022 -0.00023 2.09534 A4 1.90908 0.00034 0.00000 0.00108 0.00108 1.91016 A5 2.27737 -0.00024 0.00000 -0.00075 -0.00075 2.27662 A6 1.95873 -0.00031 0.00000 -0.00055 -0.00055 1.95819 A7 1.79064 0.00082 0.00000 0.00281 0.00281 1.79345 A8 1.78865 0.00073 0.00000 0.00402 0.00401 1.79267 A9 1.87348 0.00033 0.00000 0.00319 0.00319 1.87666 A10 1.90481 -0.00003 0.00000 0.00020 0.00019 1.90500 A11 1.93303 -0.00025 0.00000 -0.00259 -0.00259 1.93045 A12 1.91957 -0.00014 0.00000 -0.00008 -0.00009 1.91949 A13 1.90513 -0.00009 0.00000 -0.00084 -0.00084 1.90429 A14 1.92710 0.00018 0.00000 0.00021 0.00021 1.92731 A15 1.93693 0.00016 0.00000 0.00230 0.00229 1.93922 A16 1.96540 0.00018 0.00000 0.00319 0.00318 1.96858 A17 1.85632 -0.00009 0.00000 -0.00173 -0.00173 1.85459 A18 1.91796 -0.00007 0.00000 0.00126 0.00125 1.91921 A19 1.90852 -0.00017 0.00000 -0.00400 -0.00400 1.90452 A20 1.87610 -0.00002 0.00000 -0.00149 -0.00149 1.87461 A21 1.94500 -0.00022 0.00000 -0.00090 -0.00090 1.94410 A22 1.89565 -0.00020 0.00000 -0.00280 -0.00280 1.89285 A23 1.87947 0.00011 0.00000 0.00088 0.00088 1.88035 A24 1.88982 0.00031 0.00000 0.00210 0.00210 1.89192 A25 1.94423 0.00011 0.00000 0.00157 0.00157 1.94580 A26 1.90900 -0.00013 0.00000 -0.00101 -0.00101 1.90799 A27 2.15069 -0.00024 0.00000 -0.00102 -0.00102 2.14968 A28 2.10299 0.00024 0.00000 0.00091 0.00091 2.10390 A29 2.02946 0.00001 0.00000 0.00011 0.00011 2.02957 A30 1.91592 0.00052 0.00000 0.00365 0.00365 1.91958 A31 1.93131 -0.00001 0.00000 -0.00026 -0.00026 1.93105 A32 1.92226 -0.00011 0.00000 -0.00094 -0.00094 1.92133 A33 1.90189 -0.00021 0.00000 -0.00085 -0.00085 1.90104 A34 1.89833 -0.00016 0.00000 -0.00063 -0.00063 1.89770 A35 1.89358 -0.00003 0.00000 -0.00104 -0.00104 1.89254 A36 1.98284 -0.00032 0.00000 -0.00100 -0.00101 1.98183 A37 2.11182 -0.00005 0.00000 -0.00040 -0.00041 2.11141 A38 2.18839 0.00037 0.00000 0.00130 0.00130 2.18969 A39 2.08245 -0.00003 0.00000 -0.00013 -0.00014 2.08231 A40 2.04216 0.00003 0.00000 0.00012 0.00012 2.04228 A41 2.15857 -0.00000 0.00000 0.00002 0.00002 2.15859 A42 2.13338 0.00002 0.00000 0.00020 0.00020 2.13358 A43 2.04931 0.00038 0.00000 0.00237 0.00237 2.05168 A44 2.10046 -0.00040 0.00000 -0.00254 -0.00255 2.09791 A45 1.99944 0.00012 0.00000 0.00053 0.00053 1.99996 A46 2.07244 0.00067 0.00000 0.00264 0.00264 2.07508 A47 2.21128 -0.00078 0.00000 -0.00315 -0.00315 2.20813 A48 2.05011 -0.00015 0.00000 -0.00073 -0.00073 2.04938 A49 2.11175 -0.00003 0.00000 -0.00033 -0.00033 2.11143 A50 2.12132 0.00019 0.00000 0.00105 0.00105 2.12237 A51 2.06917 -0.00025 0.00000 -0.00107 -0.00107 2.06810 A52 2.12364 -0.00008 0.00000 -0.00070 -0.00070 2.12294 A53 2.09038 0.00032 0.00000 0.00177 0.00177 2.09215 A54 1.93009 -0.00079 0.00000 -0.00326 -0.00326 1.92683 A55 2.14286 0.00026 0.00000 0.00081 0.00081 2.14367 A56 2.21022 0.00053 0.00000 0.00245 0.00245 2.21267 A57 1.92342 -0.00007 0.00000 -0.00077 -0.00077 1.92265 A58 2.10918 -0.00007 0.00000 -0.00029 -0.00029 2.10889 A59 2.25056 0.00014 0.00000 0.00106 0.00106 2.25163 A60 2.07039 -0.00013 0.00000 -0.00051 -0.00051 2.06988 A61 2.08713 -0.00024 0.00000 -0.00097 -0.00097 2.08616 A62 2.12566 0.00037 0.00000 0.00148 0.00148 2.12714 A63 2.12897 -0.00069 0.00000 -0.00280 -0.00280 2.12618 A64 2.08072 0.00062 0.00000 0.00245 0.00245 2.08316 A65 2.07349 0.00007 0.00000 0.00035 0.00035 2.07384 A66 2.00625 -0.00110 0.00000 -0.00463 -0.00463 2.00162 A67 2.12191 0.00045 0.00000 0.00171 0.00171 2.12362 A68 2.15501 0.00065 0.00000 0.00292 0.00292 2.15793 A69 2.10943 -0.00009 0.00000 -0.00031 -0.00031 2.10911 A70 2.09893 0.00017 0.00000 0.00096 0.00096 2.09989 A71 2.07479 -0.00008 0.00000 -0.00065 -0.00065 2.07414 A72 2.10742 0.00018 0.00000 0.00086 0.00086 2.10827 A73 2.06836 0.00039 0.00000 0.00258 0.00258 2.07095 A74 2.10740 -0.00057 0.00000 -0.00344 -0.00344 2.10396 A75 2.09296 -0.00029 0.00000 -0.00124 -0.00124 2.09172 A76 2.10259 -0.00020 0.00000 -0.00151 -0.00151 2.10108 A77 2.08763 0.00049 0.00000 0.00275 0.00275 2.09038 A78 2.09458 -0.00052 0.00000 -0.00230 -0.00230 2.09228 A79 2.10133 0.00001 0.00000 -0.00042 -0.00042 2.10091 A80 2.08727 0.00051 0.00000 0.00272 0.00272 2.08999 A81 2.08848 0.00065 0.00000 0.00265 0.00265 2.09113 A82 2.09534 -0.00022 0.00000 -0.00089 -0.00089 2.09445 A83 2.09936 -0.00043 0.00000 -0.00176 -0.00176 2.09761 A84 3.14030 -0.00000 0.00000 -0.00009 -0.00009 3.14021 A85 3.14115 -0.00001 0.00000 -0.00033 -0.00033 3.14082 D1 0.00632 -0.00002 0.00000 -0.00026 -0.00027 0.00606 D2 3.13092 -0.00009 0.00000 -0.00620 -0.00619 3.12473 D3 -0.00505 0.00003 0.00000 0.00130 0.00130 -0.00375 D4 3.13116 0.00002 0.00000 0.00099 0.00099 3.13214 D5 -2.77765 -0.00028 0.00000 -0.01589 -0.01589 -2.79354 D6 -0.69782 -0.00027 0.00000 -0.01406 -0.01406 -0.71188 D7 1.42727 -0.00022 0.00000 -0.01534 -0.01533 1.41194 D8 3.09855 -0.00003 0.00000 -0.00086 -0.00087 3.09768 D9 0.00350 -0.00006 0.00000 -0.00303 -0.00303 0.00047 D10 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0.00000 -0.02353 -0.02352 -3.05884 D47 1.14802 -0.00003 0.00000 -0.02460 -0.02460 1.12343 D48 -3.07255 -0.00006 0.00000 -0.04348 -0.04348 -3.11603 D49 0.07871 -0.00006 0.00000 -0.04347 -0.04347 0.03524 D50 1.15157 -0.00026 0.00000 -0.04533 -0.04533 1.10625 D51 -1.98035 -0.00026 0.00000 -0.04532 -0.04532 -2.02567 D52 -0.96060 -0.00014 0.00000 -0.04481 -0.04481 -1.00541 D53 2.19066 -0.00014 0.00000 -0.04480 -0.04480 2.14586 D54 1.12121 0.00015 0.00000 0.00585 0.00586 1.12707 D55 -0.97864 0.00009 0.00000 0.00471 0.00472 -0.97392 D56 -3.07223 0.00020 0.00000 0.00678 0.00678 -3.06545 D57 -1.06412 -0.00014 0.00000 -0.00080 -0.00080 -1.06492 D58 3.11922 -0.00020 0.00000 -0.00194 -0.00194 3.11727 D59 1.02562 -0.00009 0.00000 0.00012 0.00012 1.02574 D60 -3.11952 0.00003 0.00000 0.00265 0.00265 -3.11687 D61 1.06382 -0.00003 0.00000 0.00151 0.00151 1.06533 D62 -1.02978 0.00008 0.00000 0.00358 0.00358 -1.02620 D63 1.93447 -0.00006 0.00000 0.00083 0.00083 1.93530 D64 -1.22622 -0.00015 0.00000 -0.00587 -0.00587 -1.23209 D65 -2.17980 0.00022 0.00000 0.00707 0.00707 -2.17273 D66 0.94269 0.00014 0.00000 0.00037 0.00037 0.94306 D67 -0.10438 -0.00003 0.00000 0.00208 0.00208 -0.10230 D68 3.01811 -0.00012 0.00000 -0.00461 -0.00461 3.01350 D69 0.00455 -0.00009 0.00000 -0.00422 -0.00422 0.00033 D70 -3.13730 -0.00002 0.00000 -0.00068 -0.00068 -3.13798 D71 3.13685 -0.00009 0.00000 -0.00422 -0.00422 3.13263 D72 -0.00500 -0.00001 0.00000 -0.00068 -0.00068 -0.00568 D73 3.13627 0.00002 0.00000 0.00096 0.00097 3.13724 D74 0.00402 -0.00004 0.00000 -0.00194 -0.00194 0.00208 D75 0.00370 0.00002 0.00000 0.00098 0.00098 0.00468 D76 -3.12855 -0.00004 0.00000 -0.00193 -0.00193 -3.13048 D77 -3.13945 0.00008 0.00000 0.00363 0.00363 -3.13582 D78 0.00249 0.00007 0.00000 0.00298 0.00298 0.00547 D79 0.00240 0.00000 0.00000 0.00016 0.00016 0.00256 D80 -3.13885 -0.00001 0.00000 -0.00048 -0.00048 -3.13934 D81 0.00004 -0.00002 0.00000 -0.00076 -0.00076 -0.00072 D82 -3.14146 -0.00002 0.00000 -0.00069 -0.00069 3.14104 D83 3.13202 0.00005 0.00000 0.00226 0.00225 3.13428 D84 -0.00947 0.00005 0.00000 0.00232 0.00232 -0.00716 D85 0.00311 -0.00004 0.00000 -0.00210 -0.00210 0.00101 D86 -3.13254 -0.00003 0.00000 -0.00175 -0.00175 -3.13428 D87 3.13681 0.00001 0.00000 0.00052 0.00051 3.13732 D88 0.00116 0.00001 0.00000 0.00087 0.00087 0.00202 D89 -3.02455 0.00000 0.00000 -0.00013 -0.00013 -3.02467 D90 0.11840 -0.00000 0.00000 -0.00043 -0.00043 0.11797 D91 0.12524 -0.00004 0.00000 -0.00283 -0.00283 0.12241 D92 -3.01500 -0.00004 0.00000 -0.00313 -0.00313 -3.01813 D93 3.14118 0.00001 0.00000 0.00040 0.00040 3.14159 D94 0.00172 0.00000 0.00000 0.00010 0.00010 0.00182 D95 -0.00075 0.00002 0.00000 0.00105 0.00105 0.00030 D96 -3.14021 0.00002 0.00000 0.00075 0.00075 -3.13946 D97 3.14085 -0.00000 0.00000 -0.00012 -0.00011 3.14074 D98 -0.00289 0.00000 0.00000 0.00019 0.00019 -0.00270 D99 -0.00083 -0.00000 0.00000 -0.00018 -0.00018 -0.00101 D100 3.13861 0.00000 0.00000 0.00012 0.00012 3.13874 D101 -3.13432 -0.00001 0.00000 -0.00056 -0.00056 -3.13488 D102 0.01746 -0.00003 0.00000 -0.00147 -0.00147 0.01599 D103 0.00592 -0.00001 0.00000 -0.00025 -0.00025 0.00567 D104 -3.12548 -0.00003 0.00000 -0.00117 -0.00117 -3.12665 D105 3.13512 0.00002 0.00000 0.00079 0.00080 3.13591 D106 -0.00462 0.00002 0.00000 0.00080 0.00081 -0.00382 D107 -0.00517 0.00001 0.00000 0.00051 0.00051 -0.00466 D108 3.13828 0.00001 0.00000 0.00052 0.00052 3.13880 D109 -0.00261 -0.00000 0.00000 -0.00017 -0.00017 -0.00278 D110 -3.13966 -0.00001 0.00000 -0.00040 -0.00040 -3.14006 D111 3.12893 0.00002 0.00000 0.00074 0.00074 3.12967 D112 -0.00812 0.00001 0.00000 0.00051 0.00051 -0.00760 D113 0.00112 -0.00001 0.00000 -0.00033 -0.00033 0.00079 D114 -3.13944 -0.00000 0.00000 -0.00002 -0.00002 -3.13945 D115 3.14081 -0.00001 0.00000 -0.00033 -0.00033 3.14048 D116 0.00026 -0.00000 0.00000 -0.00002 -0.00002 0.00024 D117 -0.00153 0.00001 0.00000 0.00035 0.00035 -0.00118 D118 -3.14100 -0.00000 0.00000 -0.00005 -0.00005 -3.14105 D119 3.13555 0.00001 0.00000 0.00057 0.00057 3.13612 D120 -0.00392 0.00000 0.00000 0.00017 0.00017 -0.00375 D121 0.00227 -0.00000 0.00000 -0.00010 -0.00010 0.00218 D122 -3.14145 0.00001 0.00000 0.00030 0.00030 -3.14115 D123 -3.14035 -0.00001 0.00000 -0.00041 -0.00041 -3.14076 D124 -0.00088 -0.00000 0.00000 -0.00001 -0.00001 -0.00089 Item Value Threshold Converged? Maximum Force 0.001925 0.000002 NO RMS Force 0.000327 0.000001 NO Maximum Displacement 0.259272 0.000006 NO RMS Displacement 0.046280 0.000004 NO Predicted change in Energy=-9.606387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751545 -1.713305 2.590648 2 9 0 -3.567717 -1.161143 1.732901 3 9 0 -6.988277 -1.116360 -1.454399 4 8 0 -0.860595 0.271516 -1.240071 5 7 0 -2.105250 2.043048 0.718335 6 7 0 1.538643 -1.028572 0.252702 7 7 0 -1.755751 2.741350 -0.382129 8 7 0 -3.470041 3.751916 0.672866 9 7 0 8.610547 0.977725 -1.698147 10 6 0 -1.553631 -0.215589 -0.122603 11 6 0 -0.892933 -1.569764 0.286852 12 6 0 -1.430899 0.802981 1.033837 13 6 0 -3.027923 -0.460032 -0.466266 14 6 0 -0.814536 -2.526756 -0.903905 15 6 0 0.471956 -1.392216 0.893740 16 6 0 -3.962165 -0.916781 0.462633 17 6 0 -3.500825 -0.238854 -1.761403 18 6 0 2.643622 -0.974118 1.070916 19 6 0 -5.294221 -1.144911 0.163006 20 6 0 -4.828927 -0.453809 -2.113128 21 6 0 -3.129584 2.657314 1.330669 22 6 0 2.403097 -1.313747 2.378829 23 6 0 -5.706375 -0.903752 -1.139124 24 6 0 3.933449 -0.566586 0.496175 25 6 0 -2.606028 3.754853 -0.367279 26 6 0 5.122970 -0.621859 1.236156 27 6 0 3.981748 -0.107783 -0.827950 28 6 0 6.325755 -0.225430 0.677018 29 6 0 5.180149 0.290138 -1.397337 30 6 0 6.361723 0.235005 -0.646751 31 6 0 7.601548 0.644420 -1.227461 32 1 0 -1.539047 -2.006036 1.055681 33 1 0 -0.370926 1.016673 1.194369 34 1 0 -1.864089 0.414632 1.955543 35 1 0 -0.153481 -2.116875 -1.668691 36 1 0 -1.805225 -2.683089 -1.338460 37 1 0 -0.421509 -3.494668 -0.582310 38 1 0 -1.042165 1.228680 -1.300590 39 1 0 -2.789203 0.106478 -2.503032 40 1 0 -5.983503 -1.498455 0.920416 41 1 0 -5.185616 -0.278349 -3.121794 42 1 0 -3.581924 2.279854 2.237425 43 1 0 3.091541 -1.344567 3.211245 44 1 0 -2.591963 4.519090 -1.132214 45 1 0 5.115729 -0.986075 2.258439 46 1 0 3.060595 -0.068627 -1.398630 47 1 0 7.241986 -0.272651 1.255980 48 1 0 5.209325 0.645902 -2.421935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438089 0.000000 3 F 8.753491 4.675588 0.000000 4 O 4.605748 4.268440 6.286543 0.000000 5 N 5.077108 3.665378 6.208590 2.919391 0.000000 6 N 2.560151 5.318221 8.696567 3.110457 4.788489 7 N 5.913366 4.794374 6.588704 2.763594 1.349369 8 N 7.167169 5.027062 6.372076 4.752023 2.187453 9 N 9.348760 12.831872 15.740645 9.508475 11.036421 10 C 3.862476 2.897156 5.667491 1.402249 2.472428 11 C 2.834147 3.067980 6.355373 2.392248 3.835140 12 C 3.676740 2.985375 6.384328 2.403821 1.446395 13 C 5.019939 2.370500 4.134197 2.414797 2.918907 14 C 3.914871 4.049401 6.356677 2.818768 5.018039 15 C 1.749504 4.132377 7.825915 3.016097 4.298115 16 C 5.232778 1.352362 3.587785 3.732424 3.503442 17 C 6.260752 3.614589 3.609237 2.739175 3.647439 18 C 2.536915 6.249315 9.958461 4.378562 5.637322 19 C 6.539710 2.333592 2.342358 4.861268 4.543238 20 C 7.406315 4.108882 2.352805 4.127467 4.655093 21 C 5.979383 3.864500 6.073445 4.177206 1.342213 22 C 1.712348 6.007589 10.145468 5.124567 5.860931 23 C 7.501421 3.590075 1.337114 4.987287 5.010178 24 C 3.978227 7.625646 11.108155 5.167188 6.582206 25 C 7.065648 5.431631 6.641886 3.992736 2.087968 26 C 4.704812 8.721560 12.416357 6.537038 7.721207 27 C 4.969781 8.041265 11.034089 4.874628 6.638419 28 C 6.078450 9.993559 13.512962 7.454248 8.730953 29 C 6.287316 9.403710 12.249576 6.042820 7.786258 30 C 6.763931 10.305617 13.442507 7.246740 8.764823 31 C 8.188978 11.695139 14.697443 8.470365 9.998210 32 H 2.772837 2.299560 6.065158 3.304242 4.102374 33 H 3.265320 3.905428 7.440104 2.592592 2.070733 34 H 3.431183 2.331305 6.342630 3.352526 2.059267 35 H 4.373089 4.913376 6.910962 2.527477 5.178055 36 H 4.787008 3.854343 5.415913 3.103497 5.163022 37 H 3.823215 4.550183 7.038418 3.848322 5.932365 38 H 5.197538 4.614297 6.393679 0.976112 2.422685 39 H 6.464834 4.489552 4.497465 2.311241 3.820379 40 H 6.942385 2.570979 2.606783 5.834782 5.255847 41 H 8.363072 5.192782 2.594620 4.748583 5.442805 42 H 5.903308 3.477815 6.063586 4.850982 2.131732 43 H 2.448814 6.823845 11.109593 6.168089 6.685595 44 H 7.992590 6.436305 7.154696 4.588154 3.129249 45 H 4.436815 8.701096 12.661324 7.038292 7.980604 46 H 4.893978 7.411788 10.103499 3.939108 5.968808 47 H 6.781051 10.856636 14.510631 8.495776 9.644810 48 H 7.110811 9.877476 12.362168 6.195232 8.081851 6 7 8 9 10 6 N 0.000000 7 N 5.046619 0.000000 8 N 6.936607 2.252342 0.000000 9 N 7.605449 10.597283 12.619764 0.000000 10 C 3.219309 2.975180 4.477331 10.354556 0.000000 11 C 2.491308 4.447212 5.925434 10.037232 1.561399 12 C 3.575324 2.422347 3.603417 10.407925 1.545930 13 C 4.657647 3.445918 4.385612 11.791465 1.533426 14 C 3.019892 5.376902 6.997115 10.086842 2.549154 15 C 1.296529 4.865890 6.484613 8.864037 2.553509 16 C 5.505948 4.354746 4.699267 12.896946 2.575891 17 C 5.484206 3.718777 4.674704 12.172485 2.545147 18 C 1.376016 5.938900 7.737617 6.861602 4.429084 19 C 6.834443 5.284029 5.250381 14.188447 3.864871 20 C 6.817144 4.759182 5.224601 13.521869 3.840118 21 C 6.044842 2.197307 1.321654 12.240319 3.584578 22 C 2.312795 6.431386 7.941348 7.772066 4.808202 23 C 7.378554 5.428374 5.473549 14.450838 4.330378 24 C 2.451083 6.639342 8.572768 5.392141 5.533004 25 C 6.359547 1.323019 1.352194 11.631647 4.114829 26 C 3.738983 7.826035 9.658521 4.830320 6.825560 27 C 2.825672 6.421465 8.525191 4.833358 5.581178 28 C 4.872527 8.673771 10.572460 3.508457 7.919861 29 C 4.209773 7.426022 9.544393 3.511536 6.872008 30 C 5.066334 8.499716 10.524906 2.591191 7.945476 31 C 6.461315 9.626565 11.655379 1.162203 9.261620 32 H 3.327520 4.965072 6.085170 10.931635 2.143425 33 H 2.952324 2.716174 4.166297 9.435837 2.156774 34 H 4.069532 3.300010 3.919413 11.107858 2.193685 35 H 2.781985 5.274928 7.136187 9.294386 2.822356 36 H 4.055943 5.508317 6.944518 11.046231 2.762275 37 H 3.258998 6.380297 7.961280 10.140287 3.499341 38 H 3.764103 1.908127 4.019431 9.664153 1.932657 39 H 5.254775 3.536779 4.882528 11.461291 2.701260 40 H 7.566328 6.127516 5.826247 15.032452 4.728362 41 H 7.560802 5.328069 5.795315 13.926184 4.710669 42 H 6.411320 3.226446 2.151123 12.877912 3.988852 43 H 3.356236 7.287201 8.687454 7.743035 5.828100 44 H 7.053826 2.102911 2.148928 11.762558 4.951225 45 H 4.101260 8.251275 9.933682 5.632481 7.123438 46 H 2.442280 5.668019 7.844543 5.655663 4.789668 47 H 5.840043 9.629480 11.457953 3.487587 8.903181 48 H 4.840604 7.554072 9.724017 3.493177 7.194905 11 12 13 14 15 11 C 0.000000 12 C 2.545056 0.000000 13 C 2.521284 2.529030 0.000000 14 C 1.529668 3.901524 3.059731 0.000000 15 C 1.504246 2.908500 3.868815 2.484708 0.000000 16 C 3.142845 3.113063 1.394375 3.790385 4.480326 17 C 3.573203 3.630893 1.396402 3.631246 4.915590 18 C 3.671072 4.445355 5.898613 4.274279 2.218633 19 C 4.423480 4.413375 2.449724 4.807844 5.817553 20 C 4.743133 4.798906 2.440453 4.677035 6.166135 21 C 4.894931 2.532230 3.599605 6.101421 5.436974 22 C 3.912253 4.581383 6.190264 4.754040 2.437407 23 C 5.064209 5.090618 2.797094 5.159414 6.522493 24 C 4.933978 5.562466 7.028396 5.324083 3.580734 25 C 5.631530 3.472406 4.237104 6.554084 6.128333 26 C 6.163666 6.710015 8.328354 6.592607 4.726799 27 C 5.209864 5.795902 7.027829 5.372294 4.114927 28 C 7.353156 7.832664 9.426209 7.666758 5.972882 29 C 6.571001 7.062547 8.294703 6.641884 5.499676 30 C 7.533846 7.991992 9.417064 7.693643 6.301612 31 C 8.907971 9.312556 10.713770 8.999528 7.712228 32 H 1.094941 2.811183 2.631198 2.153147 2.108823 33 H 2.790292 1.093150 3.463812 4.141911 2.569741 34 H 2.768664 1.089959 2.825722 4.234356 3.138348 35 H 2.161080 4.178638 3.528933 1.090822 2.735390 36 H 2.171039 4.233272 2.682852 1.093042 3.440149 37 H 2.164010 4.701125 4.001983 1.093045 2.719800 38 H 3.220797 2.404554 2.736984 3.783183 3.738548 39 H 3.766840 3.852213 2.127519 3.659294 4.941589 40 H 5.130341 5.102516 3.425881 5.577075 6.456388 41 H 5.631496 5.704072 3.426438 5.392653 7.026616 42 H 5.084778 2.873445 3.888938 6.374158 5.632364 43 H 4.947607 5.459444 7.194048 5.795643 3.497903 44 H 6.478780 4.455257 5.042342 7.270166 6.959571 45 H 6.350737 6.896282 8.603476 6.895083 4.857158 46 H 4.552433 5.181710 6.171917 4.615603 3.702419 47 H 8.294493 8.742155 10.415002 8.640234 6.871532 48 H 7.034504 7.487296 8.538148 6.975462 6.131092 16 17 18 19 20 16 C 0.000000 17 C 2.370392 0.000000 18 C 6.633983 6.805651 0.000000 19 C 1.384266 2.782186 7.991422 0.000000 20 C 2.756840 1.390600 8.139278 2.423820 0.000000 21 C 3.771051 4.252825 6.825297 4.528355 4.942327 22 C 6.659276 7.290626 1.372529 8.011684 8.556830 23 C 2.368135 2.386162 8.637806 1.386929 1.386018 24 C 7.903448 7.776407 1.469715 9.251776 9.143326 25 C 4.934777 4.323649 7.210438 5.613846 5.069724 26 C 9.122773 9.137937 2.509692 10.485375 10.501723 27 C 8.088624 7.541712 2.479276 9.386225 8.910634 28 C 10.313352 10.124611 3.778067 11.667625 11.500608 29 C 9.407341 8.704694 3.758269 10.686742 10.062178 30 C 10.447010 9.936642 4.270437 11.765241 11.307315 31 C 11.790387 11.150245 5.699406 13.093355 12.510284 32 H 2.722074 3.861020 4.308110 3.954711 4.824321 33 H 4.143752 4.484329 3.614691 5.474941 5.742441 34 H 2.898855 4.113592 4.799027 4.172669 5.108673 35 H 4.526460 3.839306 4.078619 5.543197 4.982279 36 H 3.319062 3.004701 5.340217 4.097985 3.835697 37 H 4.502627 4.633872 4.298995 5.460785 5.569161 38 H 4.029685 2.900176 4.905241 5.084882 4.222625 39 H 3.349339 1.084285 6.592146 3.866374 2.150912 40 H 2.152607 3.865545 8.644355 1.083408 3.409797 41 H 3.840904 2.165812 8.908417 3.398917 1.084168 42 H 3.675995 4.726637 7.120850 4.354789 5.287271 43 H 7.582390 8.331214 2.217853 8.924832 9.585208 44 H 5.828352 4.884664 7.901929 6.407862 5.540391 45 H 9.254074 9.537425 2.742565 10.619940 10.876125 46 H 7.314563 6.573646 2.663164 8.567383 7.931169 47 H 11.250658 11.158573 4.655240 12.613957 12.533581 48 H 9.740582 8.779853 4.626802 10.964187 10.103030 21 22 23 24 25 21 C 0.000000 22 C 6.890466 0.000000 23 C 5.041916 8.849160 0.000000 24 C 7.808736 2.538624 9.783358 0.000000 25 C 2.088476 7.636960 5.648937 7.885757 0.000000 26 C 8.880684 3.030201 11.090362 1.401993 9.025742 27 C 7.929466 3.772257 9.725745 1.402191 7.650553 28 C 9.906609 4.412237 12.187315 2.423266 9.834122 29 C 9.060751 4.954180 10.954837 2.423556 8.584278 30 C 9.993132 5.217614 12.131702 2.800954 9.637842 31 C 11.213963 6.622963 13.397964 4.229941 10.705574 32 H 4.934801 4.215505 4.837234 5.686236 6.029188 33 H 3.212550 3.811694 6.131903 4.639163 3.864202 34 H 2.649823 4.623348 5.106688 6.058382 4.135583 35 H 6.375440 4.854228 5.708480 4.877811 6.495064 36 H 6.115397 5.779559 4.292406 6.385754 6.559846 37 H 6.988564 4.637150 5.912080 5.357467 7.574557 38 H 3.649909 5.645519 5.131101 5.586419 3.114207 39 H 4.617346 7.267021 3.375012 7.392044 4.231505 40 H 5.058020 8.514467 2.161522 9.969669 6.376734 41 H 5.715751 9.429606 2.143198 9.814792 5.523436 42 H 1.081339 6.982438 5.103893 8.222835 3.148409 43 H 7.632431 1.080658 9.824630 2.947146 8.442287 44 H 3.133854 8.443935 6.253545 8.431890 1.081379 45 H 9.062021 2.735002 11.343199 2.163176 9.433787 46 H 7.293706 4.031356 8.810480 2.144790 6.913270 47 H 10.777743 5.075384 13.183129 3.407362 10.762860 48 H 9.362971 5.895971 11.099529 3.407837 8.658345 26 27 28 29 30 26 C 0.000000 27 C 2.413958 0.000000 28 C 1.384371 2.788035 0.000000 29 C 2.787524 1.385175 2.425113 0.000000 30 C 2.411237 2.411352 1.402020 1.400905 0.000000 31 C 3.717018 3.718652 2.451801 2.453068 1.428989 32 H 6.806687 6.134379 8.072735 7.512477 8.387056 33 H 5.733186 4.929497 6.830520 6.169217 7.023482 34 H 7.100058 6.495734 8.313714 7.802474 8.629495 35 H 6.205976 4.673694 7.145657 5.857897 7.001685 36 H 7.673147 6.354673 8.730124 7.592035 8.700159 37 H 6.503929 5.560576 7.602591 6.809376 7.741244 38 H 6.918703 5.220078 7.766054 6.293442 7.498830 39 H 8.781485 6.978365 9.659469 8.047787 9.338187 40 H 11.145485 10.212589 12.377304 11.541151 12.564454 41 H 11.197172 9.451528 12.122105 10.523594 11.820762 42 H 9.230258 8.503321 10.337960 9.692492 10.553483 43 H 2.924036 4.317082 4.258510 5.317290 5.298422 44 H 9.568633 8.044514 10.262041 8.852122 9.937684 45 H 1.085251 3.403397 2.131581 3.872670 3.388757 46 H 3.391394 1.084311 3.872231 2.149703 3.399259 47 H 2.147690 3.872867 1.084853 3.407050 2.157073 48 H 3.872506 2.148435 3.407219 1.084997 2.155953 31 32 33 34 35 31 C 0.000000 32 H 9.787141 0.000000 33 H 8.340514 3.243533 0.000000 34 H 9.989124 2.602891 1.780835 0.000000 35 H 8.243780 3.058477 4.250120 4.740230 0.000000 36 H 9.978577 2.502231 4.707512 4.522145 1.777050 37 H 9.050840 2.479502 4.848849 4.878971 1.774929 38 H 8.663744 4.032654 2.592360 3.455522 3.481092 39 H 10.482564 4.323199 4.510797 4.563955 3.547739 40 H 13.919730 4.475391 6.156455 4.658429 6.408984 41 H 12.959612 5.808069 6.594512 6.106727 5.551042 42 H 11.821596 4.892721 3.604733 2.551366 6.807583 43 H 6.633125 5.150373 4.651013 5.406463 5.911041 44 H 10.905494 6.962240 4.755305 5.187544 7.090137 45 H 4.581410 6.839078 5.936887 7.125418 6.668256 46 H 4.599781 5.561826 4.435861 5.978004 3.820804 47 H 2.671663 8.952725 7.721567 9.158731 8.163811 48 H 2.673855 8.041586 6.659904 8.321597 6.079474 36 37 38 39 40 36 H 0.000000 37 H 1.773440 0.000000 38 H 3.985679 4.817796 0.000000 39 H 3.179014 4.718410 2.399447 0.000000 40 H 4.895292 6.097444 6.065225 4.949683 0.000000 41 H 4.515540 6.284139 4.770337 2.504746 4.297062 42 H 6.369805 7.161301 4.480278 5.274837 4.666659 43 H 6.816874 5.599600 6.638206 8.327163 9.360983 44 H 7.247957 8.320672 3.641020 4.624845 7.206016 45 H 7.982302 6.709985 7.449260 9.292644 11.191326 46 H 5.524060 4.952695 4.304098 5.955712 9.445533 47 H 9.715624 8.514098 8.798704 10.719080 13.286413 48 H 7.839643 7.227366 6.377944 8.017107 11.876404 41 42 43 44 45 41 H 0.000000 42 H 6.151215 0.000000 43 H 10.476427 7.656363 0.000000 44 H 5.805246 4.165173 9.249342 0.000000 45 H 11.643260 9.290635 2.265765 10.060412 0.000000 46 H 8.426938 7.928388 4.783297 7.284885 4.294118 47 H 13.176124 11.164030 4.711503 11.196911 2.456597 48 H 10.459390 10.082931 6.338745 8.804832 4.957621 46 47 48 46 H 0.000000 47 H 4.957077 0.000000 48 H 2.484902 4.301454 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2732276 0.0629240 0.0598194 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.6592620281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.006324 -0.006438 -0.006859 Rot= 1.000000 0.000518 0.000108 -0.000417 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 331. Iteration 1 A*A^-1 deviation from orthogonality is 5.15D-15 for 1342 331. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 331. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 1342 331. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74186761 A.U. after 11 cycles NFock= 11 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 0.000007725 -0.000009669 -0.000113006 2 9 -0.000204834 0.000586129 -0.000093458 3 9 -0.000398002 -0.000078197 -0.000095501 4 8 0.000255354 -0.001370470 0.000177631 5 7 -0.000197633 0.000364908 -0.000048112 6 7 0.000428053 0.000220765 -0.000198054 7 7 -0.000168626 -0.000029969 -0.000254104 8 7 -0.000529021 0.000808145 0.000114199 9 7 0.000058393 0.000014516 -0.000044909 10 6 0.000031761 -0.000587143 -0.000275384 11 6 -0.000078958 0.000337021 0.000079546 12 6 0.000411229 -0.000402390 -0.000382047 13 6 -0.000098019 0.000145067 -0.000089839 14 6 0.000126793 0.000226560 0.000063568 15 6 -0.000147941 0.000059916 0.000143155 16 6 0.000134299 -0.000146727 0.000440073 17 6 0.000131485 0.000333482 0.000386061 18 6 -0.000178957 -0.000157790 -0.000280487 19 6 -0.000266895 -0.000014856 -0.000124403 20 6 -0.000299908 0.000016297 -0.000062370 21 6 0.000369596 0.000031744 -0.000805633 22 6 -0.000094928 0.000012064 0.000133835 23 6 0.000644147 0.000136333 0.000184139 24 6 -0.000172843 0.000053265 -0.000181123 25 6 -0.000300545 -0.000600569 0.001049133 26 6 -0.000078205 -0.000012960 0.000014603 27 6 -0.000111461 -0.000204342 0.000460057 28 6 0.000152634 0.000079152 -0.000162276 29 6 0.000186435 0.000080186 -0.000129147 30 6 -0.000081049 -0.000059654 0.000135258 31 6 0.000001573 0.000009961 0.000016965 32 1 0.000276714 -0.000004121 -0.000268204 33 1 0.000011018 0.000022156 0.000175951 34 1 -0.000268998 -0.000202896 0.000173152 35 1 0.000035540 -0.000040699 -0.000161810 36 1 0.000060463 -0.000018464 -0.000007824 37 1 0.000058602 -0.000006608 -0.000026015 38 1 0.000562589 0.000639355 0.000209543 39 1 -0.000190141 -0.000306894 -0.000181401 40 1 0.000034570 -0.000029273 -0.000013686 41 1 0.000066161 0.000000800 0.000028163 42 1 -0.000000700 0.000136911 -0.000043833 43 1 -0.000101566 0.000014551 0.000019012 44 1 -0.000024702 -0.000071188 0.000088818 45 1 0.000023574 0.000025276 -0.000041410 46 1 -0.000023651 0.000027054 -0.000053992 47 1 -0.000034164 -0.000002239 -0.000016269 48 1 -0.000016965 -0.000024498 0.000061435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370470 RMS 0.000272942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266003 RMS 0.000286966 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= 3.36D-05 DEPred=-9.61D-05 R=-3.49D-01 Trust test=-3.49D-01 RLast= 1.68D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00218 0.00261 0.00377 0.00624 0.00719 Eigenvalues --- 0.01087 0.01168 0.01254 0.01391 0.01694 Eigenvalues --- 0.01697 0.01697 0.01697 0.01795 0.01813 Eigenvalues --- 0.01985 0.02072 0.02076 0.02138 0.02146 Eigenvalues --- 0.02165 0.02181 0.02182 0.02182 0.02192 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02269 0.02280 0.02286 0.02374 0.02407 Eigenvalues --- 0.02498 0.02545 0.02571 0.03747 0.04560 Eigenvalues --- 0.04824 0.05028 0.05436 0.05625 0.05700 Eigenvalues --- 0.05775 0.06448 0.06929 0.09260 0.12699 Eigenvalues --- 0.14724 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16845 Eigenvalues --- 0.16921 0.17867 0.18311 0.21674 0.22043 Eigenvalues --- 0.22360 0.22623 0.23275 0.23605 0.23754 Eigenvalues --- 0.23939 0.24052 0.24577 0.24668 0.24988 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26283 0.27467 0.28024 0.29155 Eigenvalues --- 0.29473 0.29866 0.32027 0.33408 0.34165 Eigenvalues --- 0.34430 0.34451 0.34456 0.34720 0.34841 Eigenvalues --- 0.35321 0.35398 0.35409 0.35434 0.35475 Eigenvalues --- 0.35510 0.35601 0.35806 0.35826 0.35863 Eigenvalues --- 0.35940 0.38851 0.40994 0.41660 0.42408 Eigenvalues --- 0.42862 0.43102 0.44835 0.45442 0.45482 Eigenvalues --- 0.46702 0.46739 0.47275 0.47552 0.47683 Eigenvalues --- 0.47768 0.48128 0.48240 0.48981 0.52068 Eigenvalues --- 0.52215 0.53938 0.55346 0.56728 0.58406 Eigenvalues --- 0.60977 0.65131 1.26399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.23089056D-04. DidBck=T Rises=T En-DIIS coefs: 0.46268 0.53732 Iteration 1 RMS(Cart)= 0.03916916 RMS(Int)= 0.00038429 Iteration 2 RMS(Cart)= 0.00072411 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30608 -0.00016 0.00071 -0.00146 -0.00075 3.30534 R2 3.23587 -0.00018 0.00077 -0.00156 -0.00079 3.23507 R3 2.55559 -0.00025 0.00079 -0.00157 -0.00078 2.55481 R4 2.52678 0.00042 -0.00112 0.00226 0.00113 2.52791 R5 2.64987 -0.00016 -0.00150 0.00247 0.00097 2.65084 R6 1.84458 0.00051 -0.00003 0.00045 0.00043 1.84501 R7 2.54994 -0.00036 -0.00085 0.00122 0.00038 2.55031 R8 2.73329 0.00093 -0.00031 0.00155 0.00123 2.73452 R9 2.53642 0.00016 0.00111 -0.00180 -0.00070 2.53572 R10 2.45009 0.00025 -0.00100 0.00190 0.00090 2.45098 R11 2.60029 -0.00025 -0.00090 0.00136 0.00046 2.60075 R12 2.50014 0.00026 0.00043 -0.00058 -0.00014 2.50000 R13 2.49756 -0.00014 -0.00173 0.00291 0.00118 2.49875 R14 2.55528 -0.00045 -0.00091 0.00122 0.00032 2.55560 R15 2.19625 0.00007 -0.00026 0.00048 0.00022 2.19647 R16 2.95062 -0.00055 -0.00075 0.00044 -0.00031 2.95031 R17 2.92138 0.00002 -0.00047 0.00084 0.00038 2.92176 R18 2.89775 0.00024 -0.00011 0.00054 0.00043 2.89818 R19 2.89065 0.00001 -0.00030 0.00054 0.00024 2.89089 R20 2.84261 -0.00024 -0.00066 0.00083 0.00017 2.84279 R21 2.06914 -0.00035 0.00047 -0.00125 -0.00078 2.06836 R22 2.06575 0.00004 0.00019 -0.00029 -0.00009 2.06566 R23 2.05972 0.00032 0.00035 -0.00023 0.00013 2.05985 R24 2.63499 0.00022 -0.00025 0.00065 0.00040 2.63538 R25 2.63882 -0.00003 -0.00042 0.00071 0.00029 2.63910 R26 2.06135 0.00012 -0.00001 0.00016 0.00015 2.06151 R27 2.06555 -0.00005 0.00007 -0.00018 -0.00011 2.06544 R28 2.06556 0.00002 0.00010 -0.00015 -0.00005 2.06550 R29 2.61588 0.00011 -0.00007 0.00022 0.00015 2.61604 R30 2.62785 0.00012 -0.00016 0.00038 0.00022 2.62807 R31 2.04900 -0.00010 0.00007 -0.00024 -0.00017 2.04883 R32 2.59370 0.00017 0.00009 -0.00003 0.00007 2.59377 R33 2.77736 -0.00012 -0.00024 0.00028 0.00004 2.77740 R34 2.62092 -0.00017 -0.00004 -0.00009 -0.00013 2.62079 R35 2.04734 -0.00002 -0.00013 0.00021 0.00007 2.04742 R36 2.61919 -0.00014 -0.00008 0.00001 -0.00007 2.61912 R37 2.04878 -0.00005 -0.00011 0.00014 0.00003 2.04881 R38 2.04343 -0.00009 0.00007 -0.00022 -0.00015 2.04328 R39 2.04215 -0.00005 -0.00022 0.00033 0.00011 2.04225 R40 2.64938 0.00004 -0.00068 0.00122 0.00054 2.64992 R41 2.64976 -0.00032 -0.00087 0.00121 0.00034 2.65010 R42 2.04351 -0.00011 -0.00022 0.00025 0.00003 2.04355 R43 2.61608 0.00014 0.00010 -0.00006 0.00004 2.61613 R44 2.05083 -0.00005 0.00027 -0.00053 -0.00026 2.05057 R45 2.61760 0.00018 0.00021 -0.00022 -0.00001 2.61759 R46 2.04905 0.00005 0.00032 -0.00051 -0.00018 2.04887 R47 2.64943 -0.00016 -0.00065 0.00099 0.00034 2.64978 R48 2.05008 -0.00004 0.00004 -0.00011 -0.00007 2.05000 R49 2.64733 -0.00005 -0.00044 0.00072 0.00028 2.64761 R50 2.05035 -0.00007 0.00000 -0.00009 -0.00008 2.05027 R51 2.70040 0.00007 0.00063 -0.00103 -0.00040 2.70000 A1 1.56213 -0.00007 -0.00097 0.00157 0.00060 1.56273 A2 1.87350 0.00035 0.00025 0.00049 0.00073 1.87424 A3 2.09534 0.00101 0.00012 0.00147 0.00159 2.09693 A4 1.91016 -0.00037 -0.00058 0.00038 -0.00020 1.90997 A5 2.27662 -0.00064 0.00040 -0.00178 -0.00138 2.27524 A6 1.95819 -0.00023 0.00029 -0.00088 -0.00058 1.95760 A7 1.79345 -0.00030 -0.00151 0.00212 0.00061 1.79406 A8 1.79267 -0.00088 -0.00216 0.00212 -0.00003 1.79263 A9 1.87666 -0.00118 -0.00171 -0.00040 -0.00211 1.87455 A10 1.90500 0.00070 -0.00010 0.00180 0.00170 1.90671 A11 1.93045 0.00061 0.00139 0.00048 0.00187 1.93232 A12 1.91949 0.00021 0.00005 -0.00058 -0.00053 1.91896 A13 1.90429 0.00093 0.00045 0.00156 0.00201 1.90630 A14 1.92731 -0.00127 -0.00011 -0.00280 -0.00292 1.92439 A15 1.93922 0.00005 -0.00123 0.00201 0.00079 1.94000 A16 1.96858 -0.00020 -0.00171 0.00199 0.00029 1.96887 A17 1.85459 0.00014 0.00093 -0.00051 0.00042 1.85501 A18 1.91921 0.00001 -0.00067 0.00065 -0.00001 1.91919 A19 1.90452 0.00001 0.00215 -0.00308 -0.00093 1.90359 A20 1.87461 0.00000 0.00080 -0.00145 -0.00065 1.87396 A21 1.94410 0.00086 0.00048 0.00087 0.00136 1.94546 A22 1.89285 0.00010 0.00151 -0.00022 0.00128 1.89413 A23 1.88035 -0.00062 -0.00047 -0.00225 -0.00273 1.87762 A24 1.89192 -0.00012 -0.00113 0.00322 0.00209 1.89401 A25 1.94580 -0.00034 -0.00084 -0.00055 -0.00139 1.94441 A26 1.90799 0.00012 0.00054 -0.00114 -0.00059 1.90740 A27 2.14968 -0.00042 0.00055 -0.00166 -0.00112 2.14856 A28 2.10390 0.00054 -0.00049 0.00174 0.00125 2.10515 A29 2.02957 -0.00011 -0.00006 -0.00003 -0.00009 2.02947 A30 1.91958 0.00016 -0.00196 0.00384 0.00187 1.92145 A31 1.93105 0.00003 0.00014 -0.00016 -0.00002 1.93103 A32 1.92133 -0.00001 0.00050 -0.00091 -0.00041 1.92092 A33 1.90104 -0.00009 0.00046 -0.00100 -0.00055 1.90050 A34 1.89770 -0.00008 0.00034 -0.00083 -0.00049 1.89721 A35 1.89254 -0.00001 0.00056 -0.00102 -0.00046 1.89208 A36 1.98183 0.00017 0.00054 -0.00064 -0.00009 1.98174 A37 2.11141 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-0.00008 2.14359 A56 2.21267 -0.00049 -0.00132 0.00131 -0.00000 2.21267 A57 1.92265 0.00003 0.00042 -0.00070 -0.00029 1.92236 A58 2.10889 -0.00010 0.00016 -0.00050 -0.00035 2.10854 A59 2.25163 0.00007 -0.00057 0.00121 0.00063 2.25226 A60 2.06988 -0.00005 0.00027 -0.00054 -0.00027 2.06961 A61 2.08616 -0.00004 0.00052 -0.00095 -0.00043 2.08573 A62 2.12714 0.00008 -0.00079 0.00149 0.00070 2.12784 A63 2.12618 0.00016 0.00150 -0.00235 -0.00084 2.12533 A64 2.08316 -0.00010 -0.00132 0.00214 0.00082 2.08399 A65 2.07384 -0.00006 -0.00019 0.00021 0.00002 2.07386 A66 2.00162 0.00078 0.00249 -0.00294 -0.00045 2.00117 A67 2.12362 -0.00037 -0.00092 0.00097 0.00005 2.12367 A68 2.15793 -0.00042 -0.00157 0.00197 0.00040 2.15833 A69 2.10911 0.00004 0.00017 -0.00022 -0.00005 2.10906 A70 2.09989 0.00001 -0.00052 0.00093 0.00041 2.10031 A71 2.07414 -0.00004 0.00035 -0.00071 -0.00036 2.07378 A72 2.10827 0.00006 -0.00046 0.00090 0.00044 2.10872 A73 2.07095 0.00001 -0.00139 0.00247 0.00109 2.07203 A74 2.10396 -0.00007 0.00185 -0.00338 -0.00153 2.10243 A75 2.09172 -0.00001 0.00067 -0.00116 -0.00050 2.09122 A76 2.10108 -0.00000 0.00081 -0.00143 -0.00062 2.10046 A77 2.09038 0.00001 -0.00148 0.00260 0.00112 2.09150 A78 2.09228 0.00001 0.00124 -0.00215 -0.00091 2.09137 A79 2.10091 -0.00002 0.00023 -0.00044 -0.00021 2.10070 A80 2.08999 0.00001 -0.00146 0.00259 0.00112 2.09112 A81 2.09113 -0.00004 -0.00142 0.00242 0.00100 2.09213 A82 2.09445 0.00003 0.00048 -0.00079 -0.00031 2.09414 A83 2.09761 0.00001 0.00094 -0.00164 -0.00069 2.09691 A84 3.14021 0.00003 0.00005 0.00062 0.00067 3.14087 A85 3.14082 0.00002 0.00018 0.00018 0.00035 3.14118 D1 0.00606 0.00002 0.00014 0.00034 0.00048 0.00654 D2 3.12473 0.00003 0.00333 -0.00487 -0.00155 3.12318 D3 -0.00375 -0.00005 -0.00070 0.00016 -0.00054 -0.00429 D4 3.13214 -0.00003 -0.00053 0.00024 -0.00029 3.13185 D5 -2.79354 0.00067 0.00854 -0.00356 0.00498 -2.78856 D6 -0.71188 0.00063 0.00756 -0.00348 0.00408 -0.70781 D7 1.41194 -0.00009 0.00824 -0.00548 0.00276 1.41470 D8 3.09768 0.00003 0.00047 0.00017 0.00064 3.09832 D9 0.00047 0.00009 0.00163 -0.00125 0.00038 0.00085 D10 -1.00628 -0.00012 0.00040 0.00077 0.00118 -1.00510 D11 1.07436 0.00031 0.00026 0.00513 0.00539 1.07975 D12 3.13773 0.00016 0.00146 0.00242 0.00388 -3.14157 D13 2.08031 -0.00016 -0.00107 0.00263 0.00156 2.08187 D14 -2.12223 0.00027 -0.00121 0.00698 0.00577 -2.11646 D15 -0.05886 0.00012 -0.00001 0.00427 0.00426 -0.05460 D16 -0.00575 -0.00011 -0.00172 0.00097 -0.00075 -0.00650 D17 3.14118 0.00001 -0.00183 0.00319 0.00136 -3.14065 D18 -3.09686 -0.00011 -0.00038 -0.00077 -0.00115 -3.09802 D19 0.05007 0.00001 -0.00049 0.00145 0.00095 0.05103 D20 -0.00655 0.00001 0.00046 -0.00074 -0.00027 -0.00682 D21 -3.12401 0.00000 -0.00290 0.00479 0.00189 -3.12212 D22 0.00362 -0.00004 -0.00104 0.00088 -0.00016 0.00346 D23 -3.13312 -0.00000 0.00023 -0.00028 -0.00004 -3.13317 D24 0.00499 -0.00003 -0.00108 0.00118 0.00010 0.00509 D25 3.14045 -0.00002 -0.00095 0.00123 0.00028 3.14073 D26 0.00816 0.00008 0.00097 -0.00021 0.00076 0.00892 D27 -3.13903 -0.00005 0.00109 -0.00254 -0.00146 -3.14049 D28 -0.00832 -0.00003 0.00010 -0.00064 -0.00053 -0.00886 D29 3.13954 -0.00004 -0.00003 -0.00068 -0.00071 3.13883 D30 -0.92302 0.00007 0.01804 -0.01454 0.00350 -0.91952 D31 1.24116 -0.00004 0.01495 -0.01064 0.00430 1.24546 D32 -2.99259 -0.00006 0.01556 -0.01163 0.00393 -2.98866 D33 -2.99539 -0.00020 0.01914 -0.01615 0.00299 -2.99241 D34 -0.83122 -0.00030 0.01605 -0.01225 0.00379 -0.82743 D35 1.21822 -0.00032 0.01667 -0.01324 0.00342 1.22164 D36 1.17137 0.00064 0.01896 -0.01332 0.00565 1.17702 D37 -2.94764 0.00054 0.01587 -0.00942 0.00645 -2.94119 D38 -0.89820 0.00052 0.01649 -0.01041 0.00608 -0.89212 D39 1.14807 0.00103 0.01565 0.02250 0.03815 1.18623 D40 -0.93312 0.00047 0.01423 0.02020 0.03442 -0.89870 D41 -3.03404 0.00060 0.01481 0.01985 0.03466 -2.99938 D42 -3.08023 0.00014 0.01354 0.02275 0.03629 -3.04393 D43 1.12176 -0.00043 0.01212 0.02045 0.03256 1.15433 D44 -0.97915 -0.00029 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D81 -0.00072 0.00005 0.00041 0.00069 0.00110 0.00038 D82 3.14104 0.00008 0.00037 0.00113 0.00151 -3.14064 D83 3.13428 -0.00013 -0.00121 -0.00002 -0.00123 3.13305 D84 -0.00716 -0.00010 -0.00125 0.00043 -0.00082 -0.00797 D85 0.00101 0.00006 0.00113 -0.00061 0.00052 0.00153 D86 -3.13428 0.00004 0.00094 -0.00069 0.00025 -3.13404 D87 3.13732 0.00001 -0.00028 0.00067 0.00040 3.13771 D88 0.00202 -0.00000 -0.00047 0.00059 0.00013 0.00215 D89 -3.02467 -0.00004 0.00007 -0.00120 -0.00113 -3.02581 D90 0.11797 -0.00004 0.00023 -0.00156 -0.00133 0.11664 D91 0.12241 0.00001 0.00152 -0.00253 -0.00101 0.12140 D92 -3.01813 0.00001 0.00168 -0.00288 -0.00120 -3.01933 D93 3.14159 -0.00000 -0.00022 0.00034 0.00012 -3.14148 D94 0.00182 -0.00004 -0.00005 -0.00096 -0.00102 0.00081 D95 0.00030 -0.00007 -0.00056 -0.00038 -0.00094 -0.00064 D96 -3.13946 -0.00011 -0.00040 -0.00168 -0.00208 -3.14154 D97 3.14074 -0.00001 0.00006 -0.00037 -0.00031 3.14043 D98 -0.00270 0.00003 -0.00010 0.00095 0.00085 -0.00185 D99 -0.00101 -0.00004 0.00010 -0.00081 -0.00071 -0.00172 D100 3.13874 0.00000 -0.00007 0.00051 0.00044 3.13918 D101 -3.13488 -0.00001 0.00030 -0.00064 -0.00034 -3.13522 D102 0.01599 -0.00001 0.00079 -0.00151 -0.00071 0.01527 D103 0.00567 -0.00000 0.00014 -0.00028 -0.00014 0.00553 D104 -3.12665 -0.00000 0.00063 -0.00115 -0.00052 -3.12717 D105 3.13591 0.00000 -0.00043 0.00084 0.00042 3.13633 D106 -0.00382 0.00001 -0.00043 0.00091 0.00048 -0.00334 D107 -0.00466 0.00000 -0.00027 0.00050 0.00023 -0.00443 D108 3.13880 0.00000 -0.00028 0.00056 0.00029 3.13908 D109 -0.00278 0.00000 0.00009 -0.00014 -0.00005 -0.00283 D110 -3.14006 0.00000 0.00022 -0.00034 -0.00012 -3.14018 D111 3.12967 0.00000 -0.00040 0.00073 0.00033 3.13000 D112 -0.00760 0.00000 -0.00028 0.00053 0.00025 -0.00735 D113 0.00079 0.00000 0.00018 -0.00030 -0.00012 0.00067 D114 -3.13945 -0.00000 0.00001 -0.00005 -0.00004 -3.13949 D115 3.14048 -0.00000 0.00018 -0.00036 -0.00018 3.14030 D116 0.00024 -0.00000 0.00001 -0.00011 -0.00009 0.00014 D117 -0.00118 0.00000 -0.00019 0.00034 0.00016 -0.00103 D118 -3.14105 0.00000 0.00003 0.00003 0.00006 -3.14099 D119 3.13612 -0.00000 -0.00030 0.00053 0.00022 3.13634 D120 -0.00375 0.00000 -0.00009 0.00022 0.00013 -0.00362 D121 0.00218 -0.00000 0.00005 -0.00012 -0.00007 0.00210 D122 -3.14115 -0.00000 -0.00016 0.00018 0.00002 -3.14112 D123 -3.14076 0.00000 0.00022 -0.00038 -0.00016 -3.14092 D124 -0.00089 -0.00000 0.00001 -0.00007 -0.00006 -0.00096 Item Value Threshold Converged? Maximum Force 0.001266 0.000002 NO RMS Force 0.000287 0.000001 NO Maximum Displacement 0.264354 0.000006 NO RMS Displacement 0.039214 0.000004 NO Predicted change in Energy=-1.135803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754192 -1.707026 2.580424 2 9 0 -3.571848 -1.057768 1.747800 3 9 0 -6.990407 -1.085752 -1.441814 4 8 0 -0.850556 0.271067 -1.258202 5 7 0 -2.131721 2.034266 0.721917 6 7 0 1.548778 -1.026745 0.243772 7 7 0 -1.831025 2.744137 -0.385783 8 7 0 -3.539507 3.708851 0.719815 9 7 0 8.635759 0.954309 -1.681804 10 6 0 -1.544199 -0.210169 -0.137928 11 6 0 -0.884666 -1.564110 0.273557 12 6 0 -1.418155 0.810383 1.016674 13 6 0 -3.020798 -0.449932 -0.475956 14 6 0 -0.804781 -2.523189 -0.915586 15 6 0 0.479244 -1.386933 0.882976 16 6 0 -3.961563 -0.859616 0.468495 17 6 0 -3.491239 -0.266466 -1.778027 18 6 0 2.651721 -0.974438 1.065275 19 6 0 -5.296721 -1.080009 0.176608 20 6 0 -4.822230 -0.475765 -2.122627 21 6 0 -3.153542 2.620654 1.364240 22 6 0 2.406892 -1.311718 2.373034 23 6 0 -5.705107 -0.879715 -1.133540 24 6 0 3.944875 -0.571266 0.494894 25 6 0 -2.705408 3.736061 -0.344340 26 6 0 5.130927 -0.628505 1.240811 27 6 0 4.000799 -0.115185 -0.830065 28 6 0 6.337522 -0.236794 0.686520 29 6 0 5.202787 0.278025 -1.395138 30 6 0 6.380420 0.220632 -0.638278 31 6 0 7.623874 0.625093 -1.214160 32 1 0 -1.531596 -1.999766 1.041463 33 1 0 -0.360519 1.049615 1.154672 34 1 0 -1.821133 0.410253 1.947082 35 1 0 -0.143279 -2.116082 -1.681580 36 1 0 -1.795001 -2.680870 -1.350572 37 1 0 -0.412177 -3.490395 -0.591452 38 1 0 -1.025572 1.229592 -1.320114 39 1 0 -2.776290 0.042133 -2.532410 40 1 0 -5.990862 -1.395885 0.946185 41 1 0 -5.176098 -0.331019 -3.137161 42 1 0 -3.569809 2.230285 2.282638 43 1 0 3.092593 -1.343380 3.207753 44 1 0 -2.731853 4.502008 -1.107259 45 1 0 5.118120 -0.990097 2.263827 46 1 0 3.083125 -0.073854 -1.405988 47 1 0 7.250470 -0.285613 1.270441 48 1 0 5.237162 0.631516 -2.420314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453024 0.000000 3 F 8.748897 4.675571 0.000000 4 O 4.606855 4.266998 6.290663 0.000000 5 N 5.077381 3.561891 6.166285 2.944677 0.000000 6 N 2.560096 5.337029 8.704158 3.114008 4.810871 7 N 5.940924 4.694371 6.511718 2.799734 1.349568 8 N 7.157474 4.876315 6.290434 4.791801 2.187716 9 N 9.347106 12.838859 15.760600 9.520317 11.085252 10 C 3.861686 2.895816 5.668152 1.402762 2.474268 11 C 2.833358 3.106561 6.360141 2.390674 3.834642 12 C 3.674473 2.943285 6.378831 2.405845 1.447048 13 C 5.017199 2.370276 4.134604 2.416960 2.897688 14 C 3.913899 4.110686 6.372214 2.815554 5.021213 15 C 1.749110 4.155432 7.828859 3.016947 4.306701 16 C 5.236095 1.351947 3.588079 3.733402 3.433234 17 C 6.252598 3.614430 3.609493 2.744516 3.659422 18 C 2.536331 6.261437 9.963359 4.383580 5.661406 19 C 6.541026 2.333308 2.342626 4.863380 4.473622 20 C 7.398052 4.108818 2.352995 4.132696 4.650862 21 C 5.956366 3.721946 6.027679 4.207315 1.341845 22 C 1.711928 6.016706 10.144623 5.128553 5.875441 23 C 7.496700 3.589514 1.337715 4.990642 4.970220 24 C 3.977416 7.635940 11.117370 5.174846 6.615539 25 C 7.081685 5.301750 6.543358 4.035072 2.088571 26 C 4.702507 8.728092 12.423055 6.544649 7.752784 27 C 4.970497 8.054739 11.050920 4.885503 6.681062 28 C 6.076349 9.999796 13.523469 7.463801 8.768526 29 C 6.287727 9.415764 12.269313 6.054896 7.833346 30 C 6.762422 10.313841 13.458504 7.257677 8.808856 31 C 8.187196 11.702539 14.715842 8.481936 10.045188 32 H 2.771087 2.355610 6.066358 3.302871 4.090926 33 H 3.297637 3.886579 7.433502 2.582293 2.072190 34 H 3.393566 2.293426 6.359563 3.351901 2.057891 35 H 4.374638 4.963442 6.928364 2.525464 5.191925 36 H 4.785341 3.923207 5.435528 3.100716 5.161501 37 H 3.821206 4.623126 7.055391 3.845169 5.933266 38 H 5.196680 4.596481 6.399601 0.976337 2.457836 39 H 6.454838 4.490310 4.496699 2.320446 3.869716 40 H 6.947179 2.570708 2.607261 5.836162 5.168094 41 H 8.351797 5.192747 2.595291 4.754293 5.454840 42 H 5.855602 3.331268 6.047159 4.875491 2.131284 43 H 2.448244 6.828456 11.106383 6.172489 6.699353 44 H 8.018954 6.306192 7.033510 4.632810 3.129824 45 H 4.433744 8.705538 12.663228 7.044169 8.005276 46 H 4.897209 7.429881 10.124291 3.951539 6.013882 47 H 6.777765 10.860325 14.518923 8.504737 9.680301 48 H 7.111482 9.890678 12.386279 6.208119 8.132759 6 7 8 9 10 6 N 0.000000 7 N 5.102838 0.000000 8 N 6.967289 2.252094 0.000000 9 N 7.606426 10.697510 12.711899 0.000000 10 C 3.221645 2.978528 4.480590 10.362004 0.000000 11 C 2.492248 4.459968 5.920425 10.040138 1.561236 12 C 3.574228 2.424201 3.604077 10.410749 1.546130 13 C 4.661732 3.409658 4.358257 11.802597 1.533653 14 C 3.020380 5.392457 6.999398 10.089791 2.549814 15 C 1.297005 4.900288 6.491840 8.865002 2.553691 16 C 5.517454 4.272706 4.594799 12.907620 2.575496 17 C 5.483381 3.709230 4.695177 12.188669 2.546381 18 C 1.376259 6.002365 7.770704 6.861138 4.431428 19 C 6.846035 5.191476 5.129918 14.202329 3.864838 20 C 6.818589 4.725643 5.218799 13.540934 3.841231 21 C 6.055640 2.197016 1.322280 12.289943 3.586091 22 C 2.313294 6.482359 7.956061 7.770159 4.809311 23 C 7.384948 5.357234 5.401823 14.468057 4.330438 24 C 2.451898 6.717775 8.624729 5.391641 5.537218 25 C 6.413135 1.322942 1.352363 11.753682 4.118706 26 C 3.739582 7.905017 9.708785 4.830200 6.828853 27 C 2.827803 6.510244 8.595440 4.832405 5.588835 28 C 4.873614 8.761332 10.636019 3.508502 7.924768 29 C 4.211915 7.521636 9.626593 3.510675 6.880460 30 C 5.067418 8.594165 10.602690 2.591097 7.952077 31 C 6.462269 9.724796 11.741843 1.162319 9.268738 32 H 3.327430 4.962994 6.059989 10.932423 2.143311 33 H 2.964190 2.721543 4.167325 9.433329 2.158465 34 H 4.040115 3.299905 3.916598 11.082031 2.192917 35 H 2.785084 5.305592 7.157576 9.300474 2.824525 36 H 4.056960 5.510247 6.939620 11.051018 2.763652 37 H 3.257685 6.397251 7.957936 10.139497 3.499577 38 H 3.763519 1.953350 4.077732 9.672017 1.933766 39 H 5.249371 3.578038 4.960270 11.480003 2.704672 40 H 7.581281 6.018153 5.667337 15.045524 4.728005 41 H 7.559014 5.311891 5.820244 13.947671 4.711761 42 H 6.400402 3.226125 2.151626 12.896543 3.989743 43 H 3.356905 7.339163 8.700553 7.740403 5.829030 44 H 7.121531 2.102886 2.149326 11.922201 4.955274 45 H 4.101483 8.321992 9.970886 5.632274 7.124830 46 H 2.446207 5.755933 7.917521 5.653754 4.799864 47 H 5.840601 9.715761 11.518790 3.488866 8.907042 48 H 4.842660 7.652565 9.816329 3.492858 7.204483 11 12 13 14 15 11 C 0.000000 12 C 2.544612 0.000000 13 C 2.523137 2.526816 0.000000 14 C 1.529796 3.901609 3.066333 0.000000 15 C 1.504339 2.906233 3.869749 2.484879 0.000000 16 C 3.162532 3.091653 1.394585 3.827327 4.491172 17 C 3.561895 3.642476 1.396554 3.612985 4.909289 18 C 3.671590 4.444304 5.901523 4.274325 2.218793 19 C 4.439592 4.395744 2.450033 4.842848 5.827085 20 C 4.736095 4.805945 2.440768 4.667846 6.161939 21 C 4.883609 2.531689 3.582240 6.096999 5.430423 22 C 3.912271 4.579740 6.190254 4.753686 2.437573 23 C 5.068034 5.085057 2.796899 5.173171 6.524554 24 C 4.935504 5.562670 7.034050 5.325287 3.581413 25 C 5.638147 3.474042 4.199920 6.566347 6.155759 26 C 6.164276 6.709032 8.332454 6.593368 4.726670 27 C 5.213936 5.799326 7.038485 5.375816 4.117426 28 C 7.354747 7.833014 9.432652 7.668561 5.973343 29 C 6.575339 7.066620 8.306754 6.645874 5.502158 30 C 7.536460 7.994026 9.426500 7.696270 6.302568 31 C 8.910733 9.315001 10.724256 9.002391 7.713103 32 H 1.094530 2.812547 2.631020 2.152272 2.108118 33 H 2.807606 1.093101 3.461889 4.153103 2.591483 34 H 2.752411 1.090025 2.837292 4.222904 3.107078 35 H 2.162611 4.179722 3.536905 1.090902 2.737908 36 H 2.171096 4.234940 2.691582 1.092983 3.440233 37 H 2.163807 4.700505 4.007824 1.093018 2.719029 38 H 3.219381 2.406332 2.741228 3.780973 3.736881 39 H 3.745892 3.876949 2.128595 3.616883 4.930070 40 H 5.153054 5.077621 3.426163 5.624272 6.470421 41 H 5.618709 5.716579 3.426583 5.371165 7.018500 42 H 5.063974 2.872003 3.885205 6.361566 5.606973 43 H 4.947406 5.457689 7.193157 5.795119 3.498011 44 H 6.489726 4.457016 5.000375 7.287231 6.996557 45 H 6.350126 6.893476 8.604659 6.894910 4.856274 46 H 4.559068 5.187744 6.185812 4.621207 3.707254 47 H 8.295106 8.741319 10.419973 8.641327 6.871138 48 H 7.039495 7.492538 8.552424 6.980074 6.133811 16 17 18 19 20 16 C 0.000000 17 C 2.370631 0.000000 18 C 6.641149 6.805994 0.000000 19 C 1.384347 2.782483 7.998663 0.000000 20 C 2.757173 1.390716 8.140721 2.424197 0.000000 21 C 3.683414 4.280577 6.834848 4.438310 4.952835 22 C 6.662499 7.287786 1.372564 8.013965 8.553946 23 C 2.367882 2.385927 8.641779 1.386861 1.385980 24 C 7.911738 7.781700 1.469737 9.261059 9.150008 25 C 4.833101 4.323564 7.271496 5.493707 5.038126 26 C 9.128157 9.142549 2.509371 10.491531 10.507206 27 C 8.101830 7.553287 2.480048 9.401497 8.924492 28 C 10.320203 10.133085 3.777922 11.675899 11.510363 29 C 9.420863 8.719470 3.759020 10.703004 10.079603 30 C 10.456984 9.949169 4.270068 11.777577 11.321998 31 C 11.800764 11.165060 5.698827 13.106616 12.527677 32 H 2.744626 3.846304 4.307205 3.971157 4.812724 33 H 4.133221 4.487115 3.630203 5.464247 5.742328 34 H 2.894862 4.138072 4.764596 4.175545 5.133629 35 H 4.558599 3.826123 4.081739 5.575326 4.977724 36 H 3.364515 2.981491 5.340559 4.142110 3.823960 37 H 4.543416 4.613275 4.296773 5.500786 5.557073 38 H 4.022929 2.920170 4.906151 5.081058 4.238736 39 H 3.350142 1.084196 6.590908 3.866594 2.149886 40 H 2.152632 3.865880 8.653672 1.083447 3.410268 41 H 3.841258 2.165678 8.907818 3.399499 1.084183 42 H 3.604452 4.767487 7.103496 4.286681 5.319551 43 H 7.582788 8.328541 2.218265 8.924001 9.581760 44 H 5.722080 4.874930 7.980867 6.275809 5.493530 45 H 9.256397 9.538411 2.742242 10.622310 10.877319 46 H 7.332036 6.587699 2.665390 8.587129 7.947939 47 H 11.255322 11.165923 4.654574 12.619807 12.541896 48 H 9.756292 8.797948 4.627410 10.983442 10.124527 21 22 23 24 25 21 C 0.000000 22 C 6.884740 0.000000 23 C 5.000197 8.848007 0.000000 24 C 7.831452 2.537927 9.791276 0.000000 25 C 2.089067 7.681134 5.561153 7.967662 0.000000 26 C 8.899702 3.028048 11.095958 1.402280 9.108803 27 C 7.967708 3.772542 9.740699 1.402374 7.748628 28 C 9.935019 4.410174 12.196347 2.423500 9.930802 29 C 9.106608 4.954133 10.972281 2.424017 8.694926 30 C 10.033276 5.215844 12.145617 2.800547 9.746637 31 C 11.259800 6.620884 13.413899 4.229323 10.822605 32 H 4.907461 4.214046 4.837700 5.686043 6.016477 33 H 3.211395 3.836517 6.125590 4.647470 3.868144 34 H 2.645920 4.585065 5.122451 6.026531 4.134436 35 H 6.385559 4.856982 5.723887 4.882263 6.526890 36 H 6.109173 5.778904 4.310474 6.387672 6.558837 37 H 6.977444 4.634864 5.926602 5.355871 7.585620 38 H 3.697170 5.646186 5.136345 5.589515 3.171178 39 H 4.687746 7.263724 3.374109 7.396951 4.293923 40 H 4.935356 8.518525 2.161791 9.980106 6.228685 41 H 5.750279 9.424742 2.143692 9.820473 5.517726 42 H 1.081259 6.948015 5.089388 8.216763 3.148899 43 H 7.624061 1.080714 9.821473 2.946549 8.487338 44 H 3.134585 8.504033 6.148486 8.537195 1.081398 45 H 9.070125 2.732420 11.344449 2.163573 9.505088 46 H 7.336931 4.033685 8.829307 2.145550 7.010683 47 H 10.802715 5.072361 13.190112 3.407350 10.858218 48 H 9.417188 5.895996 11.120830 3.408097 8.776804 26 27 28 29 30 26 C 0.000000 27 C 2.414376 0.000000 28 C 1.384394 2.788385 0.000000 29 C 2.788402 1.385170 2.426100 0.000000 30 C 2.411067 2.410841 1.402201 1.401054 0.000000 31 C 3.716608 3.717824 2.451558 2.452523 1.428778 32 H 6.805094 6.136909 8.071993 7.515136 8.387592 33 H 5.742777 4.931230 6.836502 6.168246 7.024397 34 H 7.064628 6.471748 8.280781 7.779677 8.601484 35 H 6.210515 4.679962 7.151251 5.864658 7.007665 36 H 7.674369 6.359635 8.732765 7.597768 8.704229 37 H 6.501815 5.560875 7.601155 6.809898 7.740367 38 H 6.921946 5.226182 7.771230 6.301076 7.505439 39 H 8.786981 6.989396 9.669585 8.063170 9.352270 40 H 11.152124 10.228809 12.385474 11.557748 12.576656 41 H 11.202227 9.464920 12.132306 10.541671 11.836463 42 H 9.217423 8.514943 10.333889 9.710602 10.563026 43 H 2.921423 4.317091 4.255668 5.316811 5.296027 44 H 9.677754 8.168471 10.388814 8.993521 10.078872 45 H 1.085115 3.403828 2.131268 3.873412 3.388433 46 H 3.392149 1.084214 3.872497 2.148698 3.398273 47 H 2.147304 3.873182 1.084814 3.408226 2.157887 48 H 3.873342 2.148266 3.408397 1.084954 2.156738 31 32 33 34 35 31 C 0.000000 32 H 9.787766 0.000000 33 H 8.339191 3.268480 0.000000 34 H 9.962317 2.590786 1.780475 0.000000 35 H 8.249920 3.058744 4.255955 4.729138 0.000000 36 H 9.983146 2.501023 4.717044 4.519983 1.776721 37 H 9.050034 2.478202 4.864494 4.862547 1.774661 38 H 8.671191 4.032600 2.568901 3.461041 3.478884 39 H 10.499573 4.300138 4.521675 4.594963 3.509209 40 H 13.932425 4.500978 6.142043 4.653017 6.451205 41 H 12.978881 5.790337 6.596649 6.136351 5.534838 42 H 11.836502 4.856764 3.600810 2.546170 6.807865 43 H 6.630288 5.148474 4.676061 5.367422 5.913841 44 H 11.058164 6.952028 4.760103 5.186606 7.129493 45 H 4.580834 6.836105 5.950305 7.086221 6.672060 46 H 4.598230 5.567298 4.435972 5.960637 3.828359 47 H 2.672463 8.950723 7.728091 9.123379 8.169001 48 H 2.674181 8.045100 6.655026 8.303170 6.086392 36 37 38 39 40 36 H 0.000000 37 H 1.773076 0.000000 38 H 3.985557 4.815130 0.000000 39 H 3.126406 4.672805 2.438183 0.000000 40 H 4.952931 6.154106 6.056678 4.949948 0.000000 41 H 4.488375 6.257574 4.792081 2.502807 4.297847 42 H 6.361572 7.138432 4.522649 5.348118 4.560341 43 H 6.815848 5.597057 6.639356 8.325437 9.360908 44 H 7.247802 8.338193 3.696676 4.682255 7.044353 45 H 7.982094 6.707330 7.450946 9.294681 11.194209 46 H 5.531340 4.955134 4.311350 5.967833 9.466664 47 H 9.717382 8.511958 8.803391 10.728700 13.291754 48 H 7.846500 7.228410 6.386702 8.035879 11.895889 41 42 43 44 45 41 H 0.000000 42 H 6.206018 0.000000 43 H 10.471583 7.616726 0.000000 44 H 5.783856 4.165849 9.311932 0.000000 45 H 11.643709 9.265599 2.262425 10.156255 0.000000 46 H 8.442622 7.948368 4.785227 7.405520 4.295142 47 H 13.185166 11.154941 4.707440 11.323496 2.455612 48 H 10.482191 10.111209 6.338338 8.956005 4.958324 46 47 48 46 H 0.000000 47 H 4.957306 0.000000 48 H 2.483199 4.303047 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762310 0.0625505 0.0597012 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.9567371744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.003130 0.006265 0.002348 Rot= 1.000000 -0.000258 -0.000002 0.000393 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3141. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2489 1015. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1469 490. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74192615 A.U. after 10 cycles NFock= 10 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 -0.000209176 -0.000022706 0.000048952 2 9 -0.000000188 -0.000126615 0.000063740 3 9 0.000024782 -0.000025629 0.000025001 4 8 0.000035094 0.000590756 0.000153437 5 7 0.000406028 0.000623642 -0.000694078 6 7 0.000243210 0.000140588 0.000115619 7 7 0.000803670 -0.001099015 -0.000529019 8 7 -0.000605081 0.000251277 0.000446667 9 7 -0.000164398 -0.000054036 0.000084831 10 6 -0.000092077 -0.000133023 0.000281403 11 6 -0.000027107 0.000397446 -0.000388435 12 6 0.000078552 0.000037386 -0.000196104 13 6 -0.000068891 0.000175775 -0.000224410 14 6 0.000073536 0.000135955 0.000061139 15 6 0.000287164 0.000144811 0.000008710 16 6 0.000074473 0.000036366 -0.000057236 17 6 0.000213712 -0.000113101 0.000267695 18 6 -0.000218585 -0.000043572 -0.000403873 19 6 -0.000105599 -0.000020318 -0.000160089 20 6 -0.000108620 -0.000069164 0.000105444 21 6 -0.000018276 0.000815518 -0.000863887 22 6 -0.000103884 -0.000011299 0.000090877 23 6 0.000019524 0.000058164 -0.000002326 24 6 -0.000040830 0.000060048 -0.000221319 25 6 -0.000034570 -0.001072190 0.001388841 26 6 -0.000172377 0.000082765 -0.000257325 27 6 -0.000155901 -0.000225052 0.000513267 28 6 -0.000143466 0.000083295 -0.000317275 29 6 0.000227053 -0.000051865 0.000306929 30 6 0.000002115 -0.000028278 0.000116785 31 6 0.000400953 0.000123936 -0.000192624 32 1 -0.000251041 -0.000067068 0.000136615 33 1 0.000140090 -0.000136508 -0.000006517 34 1 0.000012029 -0.000021479 0.000018900 35 1 0.000043504 0.000059745 0.000004951 36 1 -0.000018726 0.000005892 0.000009530 37 1 0.000074279 -0.000028036 -0.000011014 38 1 -0.000394410 -0.000524134 0.000211661 39 1 0.000064622 0.000009455 0.000008710 40 1 0.000027067 0.000021363 -0.000059822 41 1 0.000013826 -0.000001694 0.000081750 42 1 -0.000127869 0.000090057 -0.000055841 43 1 -0.000105743 0.000021975 -0.000053492 44 1 -0.000024513 -0.000053065 0.000134320 45 1 -0.000022733 -0.000023237 0.000023234 46 1 -0.000166986 -0.000043236 0.000031239 47 1 0.000039460 0.000039807 -0.000110293 48 1 0.000076302 -0.000011706 0.000064734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388841 RMS 0.000285410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001206418 RMS 0.000255724 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= -5.85D-05 DEPred=-1.14D-04 R= 5.15D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 2.5227D-01 4.0841D-01 Trust test= 5.15D-01 RLast= 1.36D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00248 0.00342 0.00380 0.00682 0.00716 Eigenvalues --- 0.01052 0.01164 0.01266 0.01382 0.01696 Eigenvalues --- 0.01697 0.01697 0.01711 0.01791 0.01799 Eigenvalues --- 0.01985 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02164 0.02181 0.02182 0.02182 0.02192 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02281 0.02309 0.02372 0.02414 Eigenvalues --- 0.02506 0.02544 0.02570 0.03809 0.04696 Eigenvalues --- 0.04819 0.05251 0.05500 0.05618 0.05697 Eigenvalues --- 0.05830 0.06450 0.06853 0.09264 0.12602 Eigenvalues --- 0.13683 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16210 0.16864 Eigenvalues --- 0.16956 0.18180 0.18639 0.21711 0.22164 Eigenvalues --- 0.22431 0.22832 0.23295 0.23622 0.23845 Eigenvalues --- 0.24024 0.24485 0.24641 0.24784 0.24995 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26007 0.27219 0.27821 0.29125 0.29445 Eigenvalues --- 0.29736 0.31192 0.32342 0.33286 0.34327 Eigenvalues --- 0.34446 0.34454 0.34482 0.34721 0.34841 Eigenvalues --- 0.35313 0.35396 0.35408 0.35460 0.35477 Eigenvalues --- 0.35524 0.35609 0.35815 0.35825 0.35897 Eigenvalues --- 0.35999 0.39428 0.41064 0.41668 0.42386 Eigenvalues --- 0.42865 0.43038 0.44792 0.45481 0.45703 Eigenvalues --- 0.46717 0.46845 0.47340 0.47490 0.47698 Eigenvalues --- 0.47801 0.48125 0.48318 0.49527 0.52061 Eigenvalues --- 0.52621 0.53628 0.55565 0.56590 0.59559 Eigenvalues --- 0.61599 0.64901 1.26357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.69836607D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.18706 0.27973 0.53321 Iteration 1 RMS(Cart)= 0.02955037 RMS(Int)= 0.00009445 Iteration 2 RMS(Cart)= 0.00025548 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30534 -0.00011 0.00131 -0.00185 -0.00054 3.30480 R2 3.23507 -0.00001 0.00141 -0.00180 -0.00039 3.23468 R3 2.55481 0.00008 0.00142 -0.00176 -0.00034 2.55447 R4 2.52791 -0.00003 -0.00204 0.00261 0.00057 2.52848 R5 2.65084 -0.00045 -0.00228 0.00237 0.00010 2.65093 R6 1.84501 -0.00046 -0.00037 0.00017 -0.00020 1.84481 R7 2.55031 -0.00102 -0.00115 0.00056 -0.00059 2.54972 R8 2.73452 -0.00053 -0.00131 0.00128 -0.00004 2.73449 R9 2.53572 0.00037 0.00166 -0.00176 -0.00009 2.53563 R10 2.45098 -0.00018 -0.00172 0.00206 0.00034 2.45132 R11 2.60075 -0.00054 -0.00126 0.00103 -0.00023 2.60052 R12 2.50000 0.00019 0.00055 -0.00050 0.00005 2.50005 R13 2.49875 -0.00095 -0.00268 0.00264 -0.00004 2.49870 R14 2.55560 -0.00015 -0.00116 0.00123 0.00007 2.55567 R15 2.19647 -0.00019 -0.00044 0.00049 0.00005 2.19651 R16 2.95031 -0.00082 -0.00049 -0.00097 -0.00147 2.94884 R17 2.92176 -0.00060 -0.00077 0.00002 -0.00075 2.92101 R18 2.89818 -0.00015 -0.00046 0.00043 -0.00003 2.89815 R19 2.89089 -0.00015 -0.00049 0.00039 -0.00010 2.89079 R20 2.84279 -0.00024 -0.00079 0.00057 -0.00022 2.84257 R21 2.06836 0.00027 0.00110 -0.00113 -0.00003 2.06833 R22 2.06566 0.00010 0.00027 -0.00018 0.00008 2.06574 R23 2.05985 0.00002 0.00025 -0.00019 0.00006 2.05991 R24 2.63538 0.00001 -0.00057 0.00078 0.00021 2.63559 R25 2.63910 -0.00037 -0.00065 0.00044 -0.00021 2.63890 R26 2.06151 0.00004 -0.00013 0.00026 0.00013 2.06163 R27 2.06544 0.00001 0.00016 -0.00020 -0.00004 2.06540 R28 2.06550 0.00005 0.00014 -0.00011 0.00003 2.06554 R29 2.61604 0.00008 -0.00020 0.00035 0.00015 2.61619 R30 2.62807 0.00005 -0.00034 0.00049 0.00015 2.62823 R31 2.04883 0.00004 0.00021 -0.00024 -0.00003 2.04880 R32 2.59377 0.00019 0.00004 0.00016 0.00020 2.59397 R33 2.77740 -0.00014 -0.00027 0.00013 -0.00014 2.77726 R34 2.62079 -0.00018 0.00007 -0.00029 -0.00022 2.62057 R35 2.04742 -0.00007 -0.00019 0.00015 -0.00004 2.04738 R36 2.61912 -0.00015 -0.00002 -0.00015 -0.00017 2.61895 R37 2.04881 -0.00008 -0.00013 0.00005 -0.00008 2.04873 R38 2.04328 -0.00003 0.00019 -0.00030 -0.00011 2.04317 R39 2.04225 -0.00011 -0.00031 0.00023 -0.00007 2.04218 R40 2.64992 -0.00019 -0.00112 0.00121 0.00010 2.65002 R41 2.65010 -0.00060 -0.00114 0.00076 -0.00038 2.64972 R42 2.04355 -0.00013 -0.00025 0.00011 -0.00013 2.04341 R43 2.61613 0.00017 0.00007 0.00010 0.00017 2.61629 R44 2.05057 0.00003 0.00048 -0.00058 -0.00010 2.05047 R45 2.61759 0.00026 0.00022 0.00000 0.00022 2.61782 R46 2.04887 0.00012 0.00047 -0.00042 0.00005 2.04892 R47 2.64978 -0.00037 -0.00092 0.00076 -0.00017 2.64961 R48 2.05000 -0.00003 0.00010 -0.00017 -0.00007 2.04993 R49 2.64761 -0.00022 -0.00067 0.00061 -0.00005 2.64755 R50 2.05027 -0.00006 0.00007 -0.00019 -0.00012 2.05015 R51 2.70000 0.00027 0.00095 -0.00088 0.00007 2.70007 A1 1.56273 -0.00027 -0.00145 0.00137 -0.00009 1.56264 A2 1.87424 -0.00079 -0.00035 -0.00153 -0.00189 1.87235 A3 2.09693 -0.00097 -0.00118 0.00013 -0.00104 2.09589 A4 1.90997 0.00046 -0.00042 0.00114 0.00073 1.91069 A5 2.27524 0.00051 0.00152 -0.00127 0.00025 2.27549 A6 1.95760 -0.00009 0.00077 -0.00131 -0.00055 1.95706 A7 1.79406 -0.00108 -0.00199 0.00040 -0.00160 1.79246 A8 1.79263 -0.00096 -0.00211 0.00036 -0.00175 1.79088 A9 1.87455 0.00029 0.00001 -0.00052 -0.00050 1.87405 A10 1.90671 -0.00042 -0.00149 0.00002 -0.00146 1.90524 A11 1.93232 -0.00015 -0.00014 0.00024 0.00010 1.93242 A12 1.91896 -0.00016 0.00048 -0.00086 -0.00038 1.91857 A13 1.90630 -0.00005 -0.00118 0.00291 0.00173 1.90803 A14 1.92439 0.00049 0.00226 -0.00177 0.00049 1.92488 A15 1.94000 0.00017 -0.00186 0.00243 0.00057 1.94057 A16 1.96887 -0.00035 -0.00193 0.00072 -0.00121 1.96766 A17 1.85501 0.00002 0.00058 -0.00025 0.00032 1.85534 A18 1.91919 0.00006 -0.00066 0.00052 -0.00012 1.91907 A19 1.90359 0.00001 0.00289 -0.00252 0.00037 1.90395 A20 1.87396 0.00010 0.00132 -0.00120 0.00012 1.87408 A21 1.94546 -0.00094 -0.00062 -0.00080 -0.00142 1.94404 A22 1.89413 0.00014 0.00045 -0.00110 -0.00065 1.89348 A23 1.87762 0.00055 0.00175 -0.00037 0.00137 1.87900 A24 1.89401 0.00007 -0.00282 0.00265 -0.00016 1.89384 A25 1.94441 0.00031 0.00030 0.00066 0.00096 1.94537 A26 1.90740 -0.00012 0.00102 -0.00115 -0.00013 1.90727 A27 2.14856 0.00023 0.00145 -0.00160 -0.00014 2.14841 A28 2.10515 -0.00025 -0.00150 0.00164 0.00015 2.10530 A29 2.02947 0.00002 0.00002 -0.00002 -0.00000 2.02947 A30 1.92145 -0.00009 -0.00347 0.00411 0.00065 1.92210 A31 1.93103 -0.00001 0.00015 -0.00013 0.00002 1.93105 A32 1.92092 0.00004 0.00083 -0.00093 -0.00010 1.92082 A33 1.90050 0.00004 0.00090 -0.00108 -0.00018 1.90032 A34 1.89721 0.00000 0.00074 -0.00107 -0.00034 1.89687 A35 1.89208 0.00002 0.00093 -0.00100 -0.00007 1.89201 A36 1.98174 0.00030 0.00061 -0.00018 0.00043 1.98217 A37 2.11076 -0.00015 0.00074 -0.00130 -0.00055 2.11022 A38 2.19038 -0.00014 -0.00126 0.00139 0.00014 2.19052 A39 2.08224 0.00009 0.00013 -0.00001 0.00012 2.08236 A40 2.04228 -0.00003 -0.00006 -0.00000 -0.00006 2.04221 A41 2.15867 -0.00006 -0.00007 0.00001 -0.00006 2.15861 A42 2.13370 0.00001 -0.00020 0.00026 0.00005 2.13375 A43 2.05328 -0.00006 -0.00257 0.00323 0.00066 2.05395 A44 2.09617 0.00005 0.00277 -0.00350 -0.00072 2.09545 A45 2.00032 0.00001 -0.00057 0.00075 0.00018 2.00050 A46 2.07590 -0.00034 -0.00207 0.00192 -0.00015 2.07575 A47 2.20696 0.00033 0.00263 -0.00267 -0.00004 2.20692 A48 2.04901 0.00003 0.00069 -0.00081 -0.00012 2.04890 A49 2.11129 0.00001 0.00028 -0.00034 -0.00005 2.11124 A50 2.12288 -0.00003 -0.00097 0.00114 0.00017 2.12305 A51 2.06767 0.00006 0.00092 -0.00106 -0.00014 2.06753 A52 2.12251 -0.00002 0.00072 -0.00095 -0.00023 2.12229 A53 2.09300 -0.00004 -0.00163 0.00201 0.00037 2.09337 A54 1.92690 0.00037 0.00168 -0.00108 0.00060 1.92750 A55 2.14359 -0.00003 -0.00037 0.00045 0.00008 2.14367 A56 2.21267 -0.00034 -0.00130 0.00061 -0.00069 2.21198 A57 1.92236 0.00006 0.00065 -0.00063 0.00002 1.92238 A58 2.10854 -0.00007 0.00044 -0.00081 -0.00037 2.10817 A59 2.25226 0.00001 -0.00108 0.00144 0.00035 2.25262 A60 2.06961 -0.00001 0.00049 -0.00064 -0.00015 2.06947 A61 2.08573 0.00006 0.00086 -0.00098 -0.00012 2.08561 A62 2.12784 -0.00005 -0.00135 0.00162 0.00027 2.12810 A63 2.12533 0.00039 0.00218 -0.00195 0.00023 2.12556 A64 2.08399 -0.00028 -0.00198 0.00194 -0.00004 2.08395 A65 2.07386 -0.00011 -0.00020 0.00001 -0.00019 2.07367 A66 2.00117 0.00121 0.00284 -0.00082 0.00202 2.00319 A67 2.12367 -0.00055 -0.00095 0.00001 -0.00094 2.12272 A68 2.15833 -0.00066 -0.00188 0.00082 -0.00107 2.15727 A69 2.10906 0.00008 0.00021 -0.00011 0.00010 2.10917 A70 2.10031 -0.00006 -0.00085 0.00093 0.00008 2.10039 A71 2.07378 -0.00001 0.00064 -0.00082 -0.00018 2.07360 A72 2.10872 0.00000 -0.00082 0.00103 0.00021 2.10893 A73 2.07203 -0.00013 -0.00226 0.00249 0.00023 2.07227 A74 2.10243 0.00013 0.00308 -0.00352 -0.00045 2.10199 A75 2.09122 0.00012 0.00107 -0.00111 -0.00004 2.09118 A76 2.10046 0.00007 0.00131 -0.00141 -0.00010 2.10035 A77 2.09150 -0.00018 -0.00238 0.00252 0.00015 2.09164 A78 2.09137 0.00020 0.00197 -0.00207 -0.00010 2.09127 A79 2.10070 -0.00002 0.00040 -0.00048 -0.00008 2.10062 A80 2.09112 -0.00018 -0.00236 0.00254 0.00018 2.09130 A81 2.09213 -0.00029 -0.00223 0.00224 0.00002 2.09214 A82 2.09414 0.00013 0.00072 -0.00066 0.00007 2.09421 A83 2.09691 0.00016 0.00150 -0.00159 -0.00009 2.09683 A84 3.14087 -0.00002 -0.00049 0.00032 -0.00017 3.14070 A85 3.14118 -0.00000 -0.00011 0.00021 0.00010 3.14127 D1 0.00654 0.00000 -0.00025 0.00032 0.00007 0.00661 D2 3.12318 0.00006 0.00456 -0.00356 0.00099 3.12418 D3 -0.00429 -0.00002 -0.00025 -0.00038 -0.00063 -0.00493 D4 3.13185 -0.00002 -0.00029 -0.00020 -0.00049 3.13136 D5 -2.78856 -0.00007 0.00443 -0.00658 -0.00215 -2.79072 D6 -0.70781 -0.00034 0.00418 -0.00789 -0.00371 -0.71152 D7 1.41470 -0.00010 0.00593 -0.00993 -0.00400 1.41070 D8 3.09832 0.00006 -0.00006 0.00094 0.00089 3.09921 D9 0.00085 0.00011 0.00131 0.00099 0.00230 0.00315 D10 -1.00510 0.00025 -0.00056 0.00528 0.00473 -1.00037 D11 1.07975 -0.00014 -0.00412 0.00737 0.00325 1.08300 D12 -3.14157 0.00009 -0.00170 0.00521 0.00350 -3.13807 D13 2.08187 0.00018 -0.00233 0.00531 0.00297 2.08485 D14 -2.11646 -0.00021 -0.00589 0.00739 0.00150 -2.11496 D15 -0.05460 0.00002 -0.00348 0.00523 0.00175 -0.05284 D16 -0.00650 -0.00009 -0.00110 -0.00095 -0.00205 -0.00855 D17 -3.14065 -0.00009 -0.00292 0.00194 -0.00098 3.14156 D18 -3.09802 0.00001 0.00056 -0.00096 -0.00040 -3.09842 D19 0.05103 0.00001 -0.00127 0.00194 0.00067 0.05170 D20 -0.00682 0.00002 0.00068 -0.00016 0.00053 -0.00629 D21 -3.12212 -0.00004 -0.00442 0.00398 -0.00044 -3.12256 D22 0.00346 -0.00004 -0.00090 -0.00015 -0.00105 0.00241 D23 -3.13317 -0.00001 0.00026 -0.00044 -0.00017 -3.13334 D24 0.00509 -0.00009 -0.00116 -0.00074 -0.00189 0.00320 D25 3.14073 -0.00004 -0.00117 0.00051 -0.00066 3.14007 D26 0.00892 0.00002 0.00034 0.00047 0.00081 0.00973 D27 -3.14049 0.00003 0.00226 -0.00257 -0.00031 -3.14080 D28 -0.00886 0.00005 0.00054 0.00019 0.00073 -0.00813 D29 3.13883 -0.00001 0.00054 -0.00108 -0.00053 3.13829 D30 -0.91952 0.00001 0.01505 0.00038 0.01544 -0.90408 D31 1.24546 -0.00005 0.01133 0.00348 0.01481 1.26027 D32 -2.98866 -0.00011 0.01225 0.00225 0.01450 -2.97416 D33 -2.99241 0.00043 0.01656 0.00114 0.01770 -2.97470 D34 -0.82743 0.00038 0.01284 0.00423 0.01707 -0.81036 D35 1.22164 0.00032 0.01376 0.00300 0.01676 1.23840 D36 1.17702 -0.00003 0.01423 0.00201 0.01624 1.19326 D37 -2.94119 -0.00008 0.01050 0.00511 0.01561 -2.92558 D38 -0.89212 -0.00014 0.01142 0.00388 0.01530 -0.87682 D39 1.18623 -0.00047 -0.01548 -0.00932 -0.02480 1.16142 D40 -0.89870 -0.00011 -0.01386 -0.00917 -0.02304 -0.92173 D41 -2.99938 -0.00020 -0.01348 -0.00989 -0.02337 -3.02275 D42 -3.04393 -0.00046 -0.01607 -0.01044 -0.02650 -3.07043 D43 1.15433 -0.00010 -0.01445 -0.01029 -0.02474 1.12959 D44 -0.94636 -0.00019 -0.01406 -0.01100 -0.02507 -0.97142 D45 -0.94106 -0.00032 -0.01578 -0.00850 -0.02428 -0.96535 D46 -3.02599 0.00003 -0.01416 -0.00835 -0.02252 -3.04851 D47 1.15651 -0.00005 -0.01378 -0.00907 -0.02285 1.13366 D48 -3.07944 0.00010 -0.00656 0.01516 0.00859 -3.07085 D49 0.06591 0.00017 -0.00176 0.00988 0.00813 0.07404 D50 1.14308 -0.00014 -0.00577 0.01386 0.00809 1.15117 D51 -1.99475 -0.00007 -0.00097 0.00859 0.00762 -1.98713 D52 -0.96737 -0.00020 -0.00703 0.01417 0.00714 -0.96023 D53 2.17798 -0.00014 -0.00222 0.00890 0.00668 2.18466 D54 1.12645 -0.00014 -0.00262 0.00024 -0.00239 1.12406 D55 -0.97507 -0.00013 -0.00158 -0.00101 -0.00260 -0.97766 D56 -3.06575 -0.00017 -0.00337 0.00091 -0.00246 -3.06821 D57 -1.06647 0.00014 0.00169 -0.00283 -0.00115 -1.06762 D58 3.11520 0.00015 0.00272 -0.00408 -0.00135 3.11384 D59 1.02451 0.00011 0.00094 -0.00215 -0.00122 1.02329 D60 -3.11708 -0.00002 -0.00124 -0.00019 -0.00144 -3.11851 D61 1.06459 -0.00001 -0.00021 -0.00144 -0.00164 1.06295 D62 -1.02609 -0.00005 -0.00200 0.00049 -0.00151 -1.02760 D63 1.93495 -0.00010 -0.00016 -0.00228 -0.00244 1.93251 D64 -1.23474 -0.00003 0.00529 -0.00668 -0.00139 -1.23614 D65 -2.17185 -0.00008 -0.00449 0.00182 -0.00267 -2.17452 D66 0.94165 -0.00002 0.00095 -0.00258 -0.00163 0.94002 D67 -0.10291 0.00001 -0.00061 -0.00162 -0.00223 -0.10515 D68 3.01058 0.00008 0.00483 -0.00602 -0.00119 3.00939 D69 0.00178 -0.00003 0.00107 -0.00065 0.00041 0.00220 D70 -3.14114 0.00004 0.00293 -0.00320 -0.00028 -3.14142 D71 3.13977 -0.00010 -0.00355 0.00441 0.00086 3.14063 D72 -0.00315 -0.00003 -0.00169 0.00186 0.00017 -0.00299 D73 3.14008 -0.00003 -0.00282 0.00323 0.00041 3.14049 D74 0.00720 -0.00004 -0.00313 0.00420 0.00107 0.00827 D75 0.00200 0.00004 0.00166 -0.00169 -0.00003 0.00197 D76 -3.13088 0.00003 0.00136 -0.00072 0.00063 -3.13025 D77 -3.14108 0.00006 0.00234 -0.00321 -0.00087 3.14123 D78 0.00126 0.00005 0.00183 -0.00253 -0.00070 0.00056 D79 0.00181 -0.00000 0.00052 -0.00071 -0.00019 0.00162 D80 -3.13903 -0.00001 0.00001 -0.00003 -0.00003 -3.13906 D81 0.00038 -0.00002 -0.00049 0.00041 -0.00008 0.00030 D82 -3.14064 -0.00001 -0.00086 0.00111 0.00026 -3.14039 D83 3.13305 -0.00001 -0.00020 -0.00054 -0.00075 3.13230 D84 -0.00797 -0.00000 -0.00057 0.00016 -0.00042 -0.00839 D85 0.00153 0.00004 0.00070 0.00038 0.00108 0.00261 D86 -3.13404 0.00004 0.00073 0.00019 0.00092 -3.13311 D87 3.13771 0.00000 -0.00060 0.00071 0.00012 3.13784 D88 0.00215 -0.00000 -0.00056 0.00053 -0.00003 0.00212 D89 -3.02581 -0.00003 0.00099 -0.00262 -0.00163 -3.02744 D90 0.11664 -0.00004 0.00131 -0.00314 -0.00183 0.11481 D91 0.12140 0.00000 0.00233 -0.00297 -0.00064 0.12077 D92 -3.01933 -0.00000 0.00265 -0.00349 -0.00084 -3.02017 D93 -3.14148 -0.00001 -0.00031 0.00011 -0.00021 3.14150 D94 0.00081 0.00002 0.00077 -0.00070 0.00008 0.00088 D95 -0.00064 -0.00000 0.00020 -0.00058 -0.00037 -0.00101 D96 -3.14154 0.00003 0.00129 -0.00138 -0.00009 3.14155 D97 3.14043 0.00002 0.00031 0.00003 0.00034 3.14077 D98 -0.00185 -0.00001 -0.00079 0.00084 0.00005 -0.00180 D99 -0.00172 0.00002 0.00067 -0.00066 0.00001 -0.00171 D100 3.13918 -0.00002 -0.00043 0.00015 -0.00028 3.13890 D101 -3.13522 -0.00000 0.00057 -0.00081 -0.00024 -3.13546 D102 0.01527 0.00000 0.00137 -0.00169 -0.00032 0.01495 D103 0.00553 0.00000 0.00025 -0.00029 -0.00004 0.00549 D104 -3.12717 0.00001 0.00105 -0.00117 -0.00012 -3.12729 D105 3.13633 0.00000 -0.00076 0.00099 0.00023 3.13656 D106 -0.00334 -0.00000 -0.00082 0.00105 0.00024 -0.00310 D107 -0.00443 -0.00000 -0.00046 0.00049 0.00003 -0.00440 D108 3.13908 -0.00001 -0.00051 0.00055 0.00004 3.13912 D109 -0.00283 0.00000 0.00013 -0.00012 0.00001 -0.00283 D110 -3.14018 0.00001 0.00031 -0.00028 0.00003 -3.14015 D111 3.13000 -0.00000 -0.00066 0.00075 0.00008 3.13008 D112 -0.00735 -0.00000 -0.00048 0.00059 0.00011 -0.00724 D113 0.00067 0.00000 0.00027 -0.00026 0.00001 0.00068 D114 -3.13949 -0.00000 0.00004 -0.00010 -0.00006 -3.13955 D115 3.14030 0.00000 0.00032 -0.00032 0.00001 3.14031 D116 0.00014 -0.00000 0.00009 -0.00016 -0.00007 0.00007 D117 -0.00103 -0.00000 -0.00031 0.00035 0.00004 -0.00099 D118 -3.14099 0.00001 -0.00002 0.00016 0.00014 -3.14085 D119 3.13634 -0.00000 -0.00048 0.00050 0.00002 3.13636 D120 -0.00362 0.00000 -0.00019 0.00031 0.00011 -0.00351 D121 0.00210 -0.00000 0.00011 -0.00016 -0.00005 0.00206 D122 -3.14112 -0.00001 -0.00018 0.00003 -0.00015 -3.14127 D123 -3.14092 0.00001 0.00035 -0.00032 0.00003 -3.14089 D124 -0.00096 -0.00000 0.00006 -0.00013 -0.00007 -0.00103 Item Value Threshold Converged? Maximum Force 0.001206 0.000002 NO RMS Force 0.000256 0.000001 NO Maximum Displacement 0.169589 0.000006 NO RMS Displacement 0.029575 0.000004 NO Predicted change in Energy=-3.830747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742136 -1.730080 2.564745 2 9 0 -3.565819 -1.055090 1.761508 3 9 0 -7.013757 -1.085816 -1.396191 4 8 0 -0.869546 0.259910 -1.272466 5 7 0 -2.099217 2.030816 0.707977 6 7 0 1.542158 -1.030118 0.235512 7 7 0 -1.780797 2.729311 -0.401619 8 7 0 -3.472373 3.734386 0.697073 9 7 0 8.626903 0.994616 -1.651426 10 6 0 -1.552427 -0.224138 -0.146740 11 6 0 -0.889072 -1.578547 0.253978 12 6 0 -1.411862 0.793389 1.008321 13 6 0 -3.032857 -0.460266 -0.470185 14 6 0 -0.800787 -2.526528 -0.943371 15 6 0 0.472113 -1.399863 0.868741 16 6 0 -3.966347 -0.862145 0.484940 17 6 0 -3.514743 -0.280859 -1.768512 18 6 0 2.641670 -0.978774 1.061458 19 6 0 -5.305031 -1.078921 0.206418 20 6 0 -4.849741 -0.486640 -2.099799 21 6 0 -3.110966 2.639888 1.345009 22 6 0 2.393434 -1.325351 2.366250 23 6 0 -5.724658 -0.882868 -1.100693 24 6 0 3.934990 -0.565845 0.498674 25 6 0 -2.633971 3.739721 -0.364080 26 6 0 5.118485 -0.621146 1.248882 27 6 0 3.993948 -0.102328 -0.823358 28 6 0 6.325351 -0.220393 0.701463 29 6 0 5.196183 0.300016 -1.381726 30 6 0 6.371106 0.244375 -0.620588 31 6 0 7.614757 0.658043 -1.189555 32 1 0 -1.536090 -2.023922 1.016194 33 1 0 -0.350361 1.012224 1.150765 34 1 0 -1.826449 0.401916 1.937348 35 1 0 -0.140213 -2.109180 -1.704735 36 1 0 -1.789093 -2.686554 -1.381787 37 1 0 -0.402898 -3.494113 -0.626839 38 1 0 -1.047570 1.218060 -1.329779 39 1 0 -2.806154 0.021030 -2.531538 40 1 0 -5.993107 -1.388698 0.983850 41 1 0 -5.212206 -0.345247 -3.111720 42 1 0 -3.538065 2.261154 2.263235 43 1 0 3.075758 -1.358997 3.203604 44 1 0 -2.642111 4.503634 -1.129351 45 1 0 5.103652 -0.988214 2.269864 46 1 0 3.078502 -0.062306 -1.402958 47 1 0 7.236142 -0.267873 1.288785 48 1 0 5.232598 0.659146 -2.404803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433879 0.000000 3 F 8.732581 4.675498 0.000000 4 O 4.613217 4.266627 6.291074 0.000000 5 N 5.066085 3.575425 6.188184 2.927517 0.000000 6 N 2.560334 5.331108 8.710295 3.123217 4.780392 7 N 5.920361 4.710319 6.551964 2.772489 1.349255 8 N 7.149173 4.907222 6.336995 4.767156 2.188110 9 N 9.347172 12.826219 15.780481 9.532363 11.031325 10 C 3.858113 2.895797 5.668310 1.402814 2.472719 11 C 2.832569 3.116349 6.362202 2.389631 3.833806 12 C 3.664705 2.936613 6.379210 2.404308 1.447028 13 C 5.007374 2.370298 4.134776 2.417069 2.909509 14 C 3.914310 4.138467 6.393880 2.806647 5.018193 15 C 1.748824 4.149795 7.827311 3.023188 4.290355 16 C 5.220030 1.351767 3.588230 3.733317 3.450383 17 C 6.244868 3.614288 3.609665 2.745097 3.671587 18 C 2.536250 6.247305 9.963873 4.394335 5.626597 19 C 6.523339 2.333180 2.342680 4.863444 4.494360 20 C 7.387368 4.108683 2.353092 4.133251 4.667608 21 C 5.952375 3.746094 6.052010 4.188011 1.341795 22 C 1.711722 5.995953 10.134525 5.138127 5.847875 23 C 7.481486 3.589211 1.338015 4.990747 4.990457 24 C 3.977236 7.622089 11.123666 5.186750 6.572527 25 C 7.063628 5.326976 6.597998 4.005927 2.087013 26 C 4.702517 8.710238 12.425926 6.556674 7.708483 27 C 4.970221 8.046077 11.066388 4.897600 6.634904 28 C 6.076451 9.982768 13.530740 7.476204 8.720168 29 C 6.287643 9.406854 12.288343 6.066845 7.783661 30 C 6.762405 10.300751 13.473141 7.269954 8.758015 31 C 8.187235 11.689691 14.733539 8.494044 9.992318 32 H 2.770320 2.369373 6.058422 3.301232 4.105242 33 H 3.273091 3.871171 7.435698 2.589899 2.071736 34 H 3.396567 2.275785 6.343027 3.352422 2.058900 35 H 4.376153 4.986052 6.956154 2.516221 5.176721 36 H 4.785090 3.962162 5.464401 3.088554 5.168836 37 H 3.822190 4.653720 7.077800 3.837614 5.931617 38 H 5.202105 4.589645 6.395909 0.976232 2.432896 39 H 6.452042 4.490586 4.496448 2.322234 3.877300 40 H 6.926707 2.570558 2.607309 5.836073 5.189563 41 H 8.342315 5.192573 2.595586 4.754762 5.470508 42 H 5.860117 3.354098 6.055910 4.860777 2.131236 43 H 2.447782 6.803128 11.091937 6.182353 6.670784 44 H 7.997416 6.333223 7.101017 4.601267 3.128152 45 H 4.433975 8.684620 12.660216 7.055849 7.964631 46 H 4.897218 7.426067 10.144028 3.963324 5.970425 47 H 6.777775 10.840920 14.523696 8.517085 9.631730 48 H 7.111193 9.884782 12.411100 6.219144 8.082475 6 7 8 9 10 6 N 0.000000 7 N 5.057793 0.000000 8 N 6.932464 2.253603 0.000000 9 N 7.606162 10.625037 12.625936 0.000000 10 C 3.220586 2.973211 4.479746 10.361863 0.000000 11 C 2.492387 4.447766 5.924275 10.040195 1.560461 12 C 3.556493 2.423188 3.604448 10.387086 1.545732 13 C 4.664064 3.427209 4.376160 11.809403 1.533637 14 C 3.019669 5.373804 7.001963 10.088664 2.549624 15 C 1.297185 4.872320 6.476801 8.864840 2.551920 16 C 5.516707 4.296646 4.627862 12.907423 2.575477 17 C 5.490878 3.733107 4.712016 12.209017 2.546378 18 C 1.376136 5.953882 7.728401 6.861269 4.429410 19 C 6.847424 5.224228 5.173712 14.207389 3.864894 20 C 6.826815 4.758631 5.247541 13.565216 3.841304 21 C 6.029220 2.197283 1.322257 12.225511 3.585667 22 C 2.313413 6.444036 7.924316 7.770463 4.805998 23 C 7.390110 5.393568 5.442773 14.484321 4.330295 24 C 2.451622 6.658739 8.567402 5.391847 5.535799 25 C 6.367961 1.322967 1.352402 11.661910 4.114506 26 C 3.739559 7.845369 9.647694 4.830266 6.826892 27 C 2.827238 6.445442 8.531004 4.832521 5.588821 28 C 4.873572 8.696389 10.565779 3.508487 7.923311 29 C 4.211485 7.452539 9.553018 3.510705 6.880673 30 C 5.067147 8.525044 10.526656 2.591160 7.951504 31 C 6.461978 9.653364 11.659662 1.162345 9.268386 32 H 3.327570 4.966216 6.083514 10.932255 2.142873 33 H 2.930951 2.721108 4.166889 9.404459 2.158026 34 H 4.036642 3.299941 3.918252 11.068114 2.193275 35 H 2.785552 5.272630 7.142774 9.300469 2.824017 36 H 4.056682 5.503852 6.955829 11.050642 2.764930 37 H 3.255482 6.378114 7.964020 10.135866 3.499235 38 H 3.769765 1.919110 4.039764 9.682397 1.932459 39 H 5.260160 3.594815 4.965560 11.508139 2.705401 40 H 7.580818 6.051535 5.716846 15.045583 4.728009 41 H 7.569309 5.345290 5.846138 13.980294 4.711661 42 H 6.383792 3.226237 2.151184 12.841929 3.990917 43 H 3.357032 7.300550 8.666214 7.741189 5.825188 44 H 7.070598 2.102303 2.148698 11.814247 4.950229 45 H 4.101778 8.267554 9.915887 5.632178 7.122301 46 H 2.445730 5.692855 7.857414 5.653634 4.801018 47 H 5.840535 9.651205 11.447292 3.488973 8.905144 48 H 4.841924 7.581956 9.739367 3.493053 7.205249 11 12 13 14 15 11 C 0.000000 12 C 2.543310 0.000000 13 C 2.524039 2.526906 0.000000 14 C 1.529741 3.899278 3.078227 0.000000 15 C 1.504223 2.894685 3.867864 2.484633 0.000000 16 C 3.167996 3.088707 1.394695 3.851106 4.487356 17 C 3.559299 3.645123 1.396444 3.617934 4.909409 18 C 3.671225 4.424309 5.900426 4.273803 2.218431 19 C 4.444387 4.393786 2.450163 4.868860 5.823836 20 C 4.734915 4.808107 2.440780 4.678942 6.161845 21 C 4.891049 2.531773 3.593326 6.104545 5.420782 22 C 3.911604 4.562161 6.183718 4.753890 2.437121 23 C 5.069713 5.085075 2.796771 5.193349 6.522723 24 C 4.935283 5.540404 7.035674 5.324599 3.581069 25 C 5.631221 3.472450 4.220221 6.554542 6.130492 26 C 6.164187 6.686121 8.332193 6.593500 4.726488 27 C 5.213804 5.777555 7.044773 5.374070 4.117052 28 C 7.354776 7.809378 9.434317 7.668480 5.973234 29 C 6.575321 7.044288 8.314206 6.644182 5.501911 30 C 7.536451 7.970530 9.431524 7.695332 6.302360 31 C 8.910737 9.291331 10.730321 9.001304 7.712907 32 H 1.094515 2.820059 2.625766 2.152482 2.108096 33 H 2.794017 1.093144 3.462873 4.136551 2.564013 34 H 2.763086 1.090056 2.827541 4.233948 3.109938 35 H 2.163080 4.171651 3.551115 1.090968 2.738768 36 H 2.171047 4.238505 2.708195 1.092962 3.439986 37 H 2.163700 4.698344 4.018140 1.093036 2.718141 38 H 3.217828 2.404115 2.738074 3.772553 3.741183 39 H 3.740715 3.882163 2.128901 3.610239 4.932329 40 H 5.159450 5.074436 3.426264 5.654116 6.466254 41 H 5.615909 5.719602 3.426442 5.377764 7.019100 42 H 5.079132 2.872261 3.890109 6.379414 5.606174 43 H 4.946552 5.439740 7.184679 5.795527 3.497460 44 H 6.479172 4.455230 5.022697 7.269680 6.967212 45 H 6.350199 6.871500 8.601707 6.895918 4.856311 46 H 4.559174 5.168157 6.194928 4.618711 3.707148 47 H 8.295046 8.717391 10.420332 8.641543 6.870948 48 H 7.039264 7.471031 8.562335 6.977539 6.133338 16 17 18 19 20 16 C 0.000000 17 C 2.370630 0.000000 18 C 6.634144 6.811551 0.000000 19 C 1.384428 2.782514 7.993196 0.000000 20 C 2.757221 1.390797 8.145979 2.424195 0.000000 21 C 3.706161 4.288102 6.802054 4.465406 4.966409 22 C 6.648361 7.286548 1.372669 7.999498 8.550591 23 C 2.367767 2.385817 8.641732 1.386745 1.385889 24 C 7.906902 7.792295 1.469664 9.258868 9.161322 25 C 4.865515 4.348937 7.220024 5.538893 5.077842 26 C 9.120080 9.151671 2.509510 10.485513 10.516525 27 C 8.102793 7.570047 2.479787 9.406656 8.943591 28 C 10.313960 10.145535 3.778127 11.672528 11.523916 29 C 9.422686 8.738835 3.758987 10.709769 10.102229 30 C 10.455119 9.966123 4.270136 11.779950 11.341510 31 C 11.799868 11.184029 5.698932 13.110557 12.550002 32 H 2.745561 3.835091 4.306746 3.969090 4.801346 33 H 4.126977 4.495281 3.595038 5.460168 5.749537 34 H 2.878628 4.129154 4.757896 4.158068 5.121365 35 H 4.581383 3.838525 4.082709 5.602613 4.996835 36 H 3.399054 2.985764 5.340189 4.179557 3.837020 37 H 4.567437 4.616492 4.294960 5.527963 5.566769 38 H 4.017427 2.919964 4.914731 5.075628 4.237386 39 H 3.350401 1.084179 6.602122 3.866611 2.149506 40 H 2.152655 3.865888 8.644850 1.083426 3.410262 41 H 3.841265 2.165580 8.916285 3.399549 1.084139 42 H 3.619496 4.766273 7.080291 4.302181 5.320425 43 H 7.565001 8.325805 2.218511 8.905009 9.576044 44 H 5.757701 4.905241 7.923054 6.327744 5.542403 45 H 9.244821 9.543875 2.742570 10.611631 10.881891 46 H 7.337152 6.606986 2.665348 8.596930 7.970111 47 H 11.247003 11.177153 4.654699 12.613894 12.553840 48 H 9.761431 8.820683 4.627165 10.994589 10.151818 21 22 23 24 25 21 C 0.000000 22 C 6.860355 0.000000 23 C 5.022216 8.838490 0.000000 24 C 7.787073 2.537929 9.796288 0.000000 25 C 2.087617 7.640973 5.609213 7.901487 0.000000 26 C 8.852539 3.028254 11.097872 1.402331 9.039878 27 C 7.918419 3.772403 9.753843 1.402174 7.674737 28 C 9.881267 4.410489 12.202022 2.423693 9.853291 29 C 9.050901 4.954244 10.988310 2.424092 8.612693 30 C 9.975557 5.216044 12.157659 2.800690 9.663056 31 C 11.197896 6.621164 13.428414 4.229504 10.733806 32 H 4.933506 4.213290 4.829836 5.685642 6.027444 33 H 3.210602 3.803955 6.127275 4.612998 3.866377 34 H 2.647521 4.579828 5.106505 6.016686 4.133957 35 H 6.378084 4.858670 5.749324 4.883049 6.498140 36 H 6.128111 5.778771 4.338314 6.387383 6.560987 37 H 6.989120 4.634823 5.946786 5.353392 7.574635 38 H 3.665200 5.654209 5.132400 5.599237 3.131776 39 H 4.688171 7.268891 3.373724 7.414150 4.307688 40 H 4.966556 8.499948 2.161769 9.973945 6.277052 41 H 5.760962 9.424146 2.143799 9.836401 5.557318 42 H 1.081200 6.932266 5.097261 8.182429 3.147433 43 H 7.597435 1.080676 9.808211 2.946865 8.445490 44 H 3.133023 8.458901 6.206232 8.462171 1.081327 45 H 9.027648 2.732806 11.341254 2.163627 9.442555 46 H 7.291275 4.033798 8.846486 2.145536 6.940247 47 H 10.748063 5.072574 13.193564 3.407443 10.780162 48 H 9.359461 5.895934 11.141812 3.408016 8.691226 26 27 28 29 30 26 C 0.000000 27 C 2.414112 0.000000 28 C 1.384483 2.788272 0.000000 29 C 2.788310 1.385288 2.426010 0.000000 30 C 2.411038 2.410851 1.402114 1.401025 0.000000 31 C 3.716675 3.717866 2.451565 2.452471 1.428815 32 H 6.804800 6.136594 8.071804 7.514932 8.387370 33 H 5.708398 4.900245 6.803407 6.138802 6.993239 34 H 7.053563 6.461638 8.268404 7.768139 8.588816 35 H 6.212247 4.679269 7.152679 5.863930 7.007986 36 H 7.674697 6.358744 8.733046 7.596952 8.703943 37 H 6.500612 5.556535 7.599406 6.805511 7.737148 38 H 6.931984 5.236104 7.781712 6.311097 7.515834 39 H 8.803628 7.012451 9.689941 8.089332 9.376764 40 H 11.141224 10.230445 12.376958 11.560619 12.574375 41 H 11.216691 9.489408 12.152003 10.570894 11.862820 42 H 9.180002 8.476103 10.290004 9.665344 10.515489 43 H 2.922002 4.317257 4.256404 5.317308 5.296655 44 H 9.599282 8.083674 10.299693 8.897918 9.981894 45 H 1.085064 3.403566 2.131192 3.873268 3.388278 46 H 3.392063 1.084241 3.872417 2.148558 3.398146 47 H 2.147292 3.873031 1.084777 3.408160 2.157866 48 H 3.873188 2.148271 3.408312 1.084891 2.156771 31 32 33 34 35 31 C 0.000000 32 H 9.787557 0.000000 33 H 8.309371 3.262245 0.000000 34 H 9.948844 2.611039 1.780456 0.000000 35 H 8.250000 3.059280 4.235705 4.734317 0.000000 36 H 9.982769 2.500681 4.707943 4.533949 1.776643 37 H 9.046538 2.478940 4.844555 4.876535 1.774515 38 H 8.681543 4.031462 2.584872 3.456423 3.469065 39 H 10.526257 4.287341 4.535718 4.590842 3.511216 40 H 13.931504 4.502172 6.134564 4.634274 6.481045 41 H 13.008931 5.776803 6.606742 6.124924 5.551232 42 H 11.784616 4.891307 3.599844 2.548058 6.811020 43 H 6.631048 5.147430 4.644904 5.360583 5.915829 44 H 10.954247 6.959571 4.758255 5.185946 7.093649 45 H 4.580764 6.835975 5.916112 7.075968 6.674737 46 H 4.598049 5.567288 4.408311 5.952452 3.826341 47 H 2.672609 8.950422 7.694980 9.110422 8.170813 48 H 2.674231 8.044701 6.628436 8.291597 6.084474 36 37 38 39 40 36 H 0.000000 37 H 1.773030 0.000000 38 H 3.974742 4.807734 0.000000 39 H 3.112451 4.664735 2.443302 0.000000 40 H 4.995438 6.186884 6.050323 4.949945 0.000000 41 H 4.493560 6.262542 4.792018 2.501971 4.297940 42 H 6.389436 7.162744 4.494481 5.342630 4.580990 43 H 6.815791 5.597506 6.647903 8.330259 9.336622 44 H 7.245009 8.320490 3.657558 4.699656 7.100307 45 H 7.983035 6.707646 7.460737 9.307903 11.178205 46 H 5.529974 4.949728 4.320782 5.992479 9.473661 47 H 9.717862 8.510768 8.813895 10.748303 13.280145 48 H 7.845025 7.222849 6.395981 8.065035 11.903491 41 42 43 44 45 41 H 0.000000 42 H 6.203726 0.000000 43 H 10.469067 7.598187 0.000000 44 H 5.834966 4.164264 9.264932 0.000000 45 H 11.652973 9.232427 2.263117 10.085232 0.000000 46 H 8.469696 7.913178 4.785585 7.324484 4.295132 47 H 13.203476 11.109863 4.708065 11.233634 2.455386 48 H 10.516771 10.063874 6.338698 8.855389 4.958119 46 47 48 46 H 0.000000 47 H 4.957187 0.000000 48 H 2.482805 4.303039 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762621 0.0627747 0.0597440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.6731560454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000483 -0.000133 0.002863 Rot= 1.000000 -0.000057 -0.000127 -0.000005 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2417 911. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3381 2962. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74193948 A.U. after 10 cycles NFock= 10 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 -0.000232258 -0.000051874 0.000066521 2 9 0.000018036 -0.000399408 0.000112663 3 9 0.000226539 0.000023531 0.000078334 4 8 -0.000077444 -0.000740580 0.000248509 5 7 0.000050346 -0.000312888 -0.000176904 6 7 -0.000001858 -0.000032329 0.000234552 7 7 -0.000026979 0.000073523 0.000156691 8 7 0.000029026 -0.000043247 0.000032080 9 7 -0.000224884 -0.000067880 0.000105455 10 6 0.000108923 0.000193516 -0.000225868 11 6 0.000026399 0.000176453 -0.000262678 12 6 0.000305449 0.000210884 -0.000021704 13 6 0.000017508 0.000169105 -0.000104880 14 6 -0.000011642 0.000074250 0.000016761 15 6 0.000388922 -0.000115758 -0.000079333 16 6 -0.000049572 0.000098877 -0.000187635 17 6 0.000098306 -0.000189287 0.000101307 18 6 -0.000105651 0.000104011 -0.000230017 19 6 0.000028266 0.000016685 -0.000068483 20 6 0.000002928 -0.000066986 0.000135551 21 6 0.000134558 0.000679800 -0.000503478 22 6 0.000002826 -0.000029811 0.000018684 23 6 -0.000306084 -0.000022493 -0.000138919 24 6 0.000070743 0.000028979 -0.000124424 25 6 -0.000426111 -0.000223018 0.000544316 26 6 -0.000121091 0.000108105 -0.000293151 27 6 -0.000105091 -0.000130328 0.000266480 28 6 -0.000259586 0.000034738 -0.000232882 29 6 0.000137230 -0.000104802 0.000410182 30 6 0.000036232 0.000007400 0.000018605 31 6 0.000454429 0.000132031 -0.000187910 32 1 -0.000211403 -0.000123230 0.000237807 33 1 0.000015134 0.000014633 -0.000106288 34 1 0.000069552 0.000057528 -0.000091019 35 1 -0.000018847 0.000098995 0.000129718 36 1 -0.000097863 0.000032930 -0.000012144 37 1 0.000011602 -0.000035870 0.000024510 38 1 0.000101934 0.000261549 -0.000013615 39 1 0.000155008 0.000078099 0.000068584 40 1 0.000008314 0.000021100 -0.000055411 41 1 -0.000023697 -0.000003965 0.000068217 42 1 -0.000077184 0.000034623 0.000005417 43 1 -0.000042928 0.000010555 -0.000072172 44 1 -0.000030385 -0.000000432 0.000060008 45 1 -0.000035959 -0.000042160 0.000060703 46 1 -0.000161128 -0.000053730 0.000060290 47 1 0.000063514 0.000043999 -0.000102453 48 1 0.000085922 0.000004175 0.000029422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740580 RMS 0.000177555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594803 RMS 0.000162607 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.33D-05 DEPred=-3.83D-05 R= 3.48D-01 Trust test= 3.48D-01 RLast= 9.02D-02 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00242 0.00376 0.00672 0.00694 0.00810 Eigenvalues --- 0.00964 0.01163 0.01271 0.01483 0.01696 Eigenvalues --- 0.01697 0.01698 0.01714 0.01794 0.01853 Eigenvalues --- 0.01985 0.02069 0.02076 0.02138 0.02145 Eigenvalues --- 0.02162 0.02181 0.02182 0.02183 0.02193 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02281 0.02299 0.02368 0.02499 Eigenvalues --- 0.02532 0.02569 0.02772 0.03793 0.04712 Eigenvalues --- 0.04835 0.05159 0.05519 0.05623 0.05695 Eigenvalues --- 0.05825 0.06435 0.07419 0.09140 0.12809 Eigenvalues --- 0.13148 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16054 0.16207 0.16936 Eigenvalues --- 0.17073 0.18343 0.19068 0.21379 0.22098 Eigenvalues --- 0.22463 0.22832 0.23267 0.23619 0.23852 Eigenvalues --- 0.24113 0.24400 0.24636 0.24816 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25754 Eigenvalues --- 0.26118 0.27613 0.28512 0.29143 0.29607 Eigenvalues --- 0.29848 0.30874 0.32178 0.33282 0.34397 Eigenvalues --- 0.34446 0.34460 0.34519 0.34716 0.34934 Eigenvalues --- 0.35309 0.35392 0.35407 0.35462 0.35487 Eigenvalues --- 0.35535 0.35615 0.35815 0.35823 0.35885 Eigenvalues --- 0.35999 0.39583 0.41147 0.41686 0.42355 Eigenvalues --- 0.42815 0.42997 0.44756 0.45486 0.45931 Eigenvalues --- 0.46719 0.46883 0.47407 0.47583 0.47710 Eigenvalues --- 0.47837 0.48129 0.48368 0.49903 0.51863 Eigenvalues --- 0.52812 0.53398 0.55582 0.56638 0.59913 Eigenvalues --- 0.61767 0.64722 1.26423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.76216397D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54943 0.34737 0.04651 0.05669 Iteration 1 RMS(Cart)= 0.01061805 RMS(Int)= 0.00003179 Iteration 2 RMS(Cart)= 0.00006624 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30480 -0.00004 0.00040 -0.00033 0.00007 3.30487 R2 3.23468 0.00014 0.00034 -0.00009 0.00024 3.23493 R3 2.55447 0.00017 0.00032 -0.00010 0.00022 2.55468 R4 2.52848 -0.00024 -0.00049 0.00020 -0.00029 2.52819 R5 2.65093 -0.00034 -0.00030 -0.00017 -0.00047 2.65046 R6 1.84481 0.00024 0.00004 -0.00001 0.00003 1.84484 R7 2.54972 -0.00024 0.00014 -0.00047 -0.00033 2.54939 R8 2.73449 0.00032 -0.00014 0.00016 0.00002 2.73451 R9 2.53563 0.00026 0.00023 0.00010 0.00033 2.53595 R10 2.45132 -0.00031 -0.00035 0.00005 -0.00030 2.45103 R11 2.60052 -0.00037 -0.00004 -0.00035 -0.00039 2.60013 R12 2.50005 0.00021 0.00004 0.00013 0.00017 2.50021 R13 2.49870 -0.00046 -0.00028 -0.00027 -0.00056 2.49814 R14 2.55567 -0.00049 -0.00016 -0.00021 -0.00037 2.55530 R15 2.19651 -0.00026 -0.00007 -0.00003 -0.00010 2.19641 R16 2.94884 -0.00018 0.00061 -0.00106 -0.00045 2.94840 R17 2.92101 0.00025 0.00025 -0.00026 -0.00000 2.92101 R18 2.89815 -0.00013 -0.00004 -0.00013 -0.00017 2.89798 R19 2.89079 -0.00024 -0.00001 -0.00026 -0.00027 2.89052 R20 2.84257 -0.00008 0.00001 -0.00021 -0.00020 2.84237 R21 2.06833 0.00034 0.00014 0.00024 0.00038 2.06871 R22 2.06574 0.00000 -0.00001 0.00006 0.00005 2.06579 R23 2.05991 -0.00013 -0.00000 -0.00004 -0.00004 2.05987 R24 2.63559 0.00006 -0.00016 0.00015 -0.00001 2.63558 R25 2.63890 -0.00029 0.00002 -0.00029 -0.00027 2.63863 R26 2.06163 -0.00006 -0.00007 0.00003 -0.00004 2.06159 R27 2.06540 0.00009 0.00004 0.00004 0.00008 2.06548 R28 2.06554 0.00004 0.00000 0.00005 0.00005 2.06559 R29 2.61619 0.00003 -0.00009 0.00011 0.00002 2.61621 R30 2.62823 0.00003 -0.00011 0.00010 -0.00001 2.62821 R31 2.04880 0.00007 0.00004 0.00003 0.00007 2.04887 R32 2.59397 0.00008 -0.00009 0.00016 0.00008 2.59404 R33 2.77726 -0.00007 0.00003 -0.00014 -0.00010 2.77716 R34 2.62057 -0.00008 0.00011 -0.00017 -0.00006 2.62050 R35 2.04738 -0.00005 -0.00000 -0.00006 -0.00007 2.04731 R36 2.61895 -0.00012 0.00008 -0.00017 -0.00009 2.61886 R37 2.04873 -0.00006 0.00002 -0.00009 -0.00007 2.04866 R38 2.04317 0.00002 0.00007 -0.00005 0.00002 2.04319 R39 2.04218 -0.00008 -0.00000 -0.00011 -0.00011 2.04207 R40 2.65002 -0.00022 -0.00017 -0.00008 -0.00025 2.64977 R41 2.64972 -0.00044 0.00004 -0.00048 -0.00044 2.64929 R42 2.04341 -0.00004 0.00003 -0.00011 -0.00008 2.04333 R43 2.61629 0.00008 -0.00007 0.00014 0.00007 2.61637 R44 2.05047 0.00007 0.00010 0.00000 0.00010 2.05057 R45 2.61782 0.00017 -0.00008 0.00023 0.00015 2.61797 R46 2.04892 0.00010 0.00003 0.00011 0.00014 2.04906 R47 2.64961 -0.00029 -0.00003 -0.00027 -0.00030 2.64931 R48 2.04993 -0.00000 0.00004 -0.00004 0.00000 2.04993 R49 2.64755 -0.00020 -0.00005 -0.00015 -0.00020 2.64735 R50 2.05015 -0.00002 0.00006 -0.00009 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Maximum Force 0.000595 0.000002 NO RMS Force 0.000163 0.000001 NO Maximum Displacement 0.071133 0.000006 NO RMS Displacement 0.010612 0.000004 NO Predicted change in Energy=-2.383713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740794 -1.723645 2.569241 2 9 0 -3.558585 -1.077815 1.754331 3 9 0 -7.009542 -1.081240 -1.400071 4 8 0 -0.864658 0.256459 -1.275288 5 7 0 -2.103084 2.032025 0.705791 6 7 0 1.543025 -1.031095 0.238396 7 7 0 -1.799643 2.729594 -0.408363 8 7 0 -3.487892 3.726788 0.703794 9 7 0 8.627485 0.984981 -1.655941 10 6 0 -1.548638 -0.221685 -0.148018 11 6 0 -0.888513 -1.576156 0.256882 12 6 0 -1.405091 0.799829 1.003148 13 6 0 -3.029262 -0.456356 -0.471205 14 6 0 -0.800773 -2.526576 -0.938387 15 6 0 0.472505 -1.398284 0.871988 16 6 0 -3.961012 -0.870008 0.480577 17 6 0 -3.512364 -0.266231 -1.767402 18 6 0 2.641964 -0.978140 1.064661 19 6 0 -5.299492 -1.086685 0.200958 20 6 0 -4.847266 -0.471221 -2.099539 21 6 0 -3.112928 2.636508 1.350534 22 6 0 2.392585 -1.320563 2.370375 23 6 0 -5.720773 -0.878470 -1.103701 24 6 0 3.935472 -0.567575 0.500725 25 6 0 -2.659417 3.734271 -0.364864 26 6 0 5.119180 -0.620596 1.250512 27 6 0 3.994104 -0.108550 -0.822641 28 6 0 6.325965 -0.221886 0.701333 29 6 0 5.196386 0.291748 -1.382573 30 6 0 6.371701 0.238561 -0.622061 31 6 0 7.615404 0.650095 -1.192839 32 1 0 -1.537211 -2.018471 1.019740 33 1 0 -0.343724 1.025376 1.136007 34 1 0 -1.809501 0.408150 1.936538 35 1 0 -0.138733 -2.111219 -1.699532 36 1 0 -1.788973 -2.685612 -1.377504 37 1 0 -0.404650 -3.494239 -0.619786 38 1 0 -1.039548 1.215026 -1.335476 39 1 0 -2.804531 0.044179 -2.527761 40 1 0 -5.986216 -1.406088 0.975637 41 1 0 -5.210914 -0.320901 -3.109708 42 1 0 -3.529290 2.257308 2.273502 43 1 0 3.074375 -1.351981 3.208177 44 1 0 -2.679753 4.496270 -1.131754 45 1 0 5.104563 -0.984469 2.272696 46 1 0 3.078173 -0.070505 -1.401745 47 1 0 7.237131 -0.267575 1.288215 48 1 0 5.232761 0.647487 -2.406823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.423329 0.000000 3 F 8.731313 4.675400 0.000000 4 O 4.612883 4.268035 6.290040 0.000000 5 N 5.066077 3.590129 6.180648 2.934451 0.000000 6 N 2.560476 5.322280 8.708243 3.121854 4.784900 7 N 5.928852 4.718844 6.530619 2.782473 1.349081 8 N 7.146250 4.918621 6.320237 4.779258 2.188588 9 N 9.348193 12.821287 15.775023 9.527666 11.037173 10 C 3.857575 2.896857 5.668152 1.402564 2.472975 11 C 2.832561 3.101609 6.360615 2.388847 3.833493 12 C 3.664068 2.954210 6.381516 2.403870 1.447038 13 C 5.006362 2.370528 4.134719 2.416643 2.904335 14 C 3.914663 4.117665 6.391476 2.804081 5.017985 15 C 1.748859 4.138951 7.825841 3.022742 4.292819 16 C 5.215190 1.351881 3.588173 3.733550 3.453174 17 C 6.246589 3.614333 3.609630 2.743306 3.658515 18 C 2.536530 6.239582 9.961782 4.392720 5.630751 19 C 6.519167 2.333196 2.342562 4.863239 4.494245 20 C 7.388673 4.108645 2.353044 4.131594 4.654745 21 C 5.945364 3.762693 6.047403 4.196939 1.341969 22 C 1.711851 5.987893 10.132794 5.136875 5.849933 23 C 7.480420 3.589310 1.337862 4.989926 4.983264 24 C 3.977590 7.615298 11.120711 5.184062 6.577547 25 C 7.068186 5.334385 6.571483 4.018110 2.086493 26 C 4.703831 8.704395 12.423513 6.554022 7.713249 27 C 4.969650 8.038867 11.061636 4.893434 6.640321 28 C 6.077705 9.977262 13.527385 7.472677 8.725193 29 C 6.287364 9.400287 12.282918 6.062096 7.789229 30 C 6.763266 10.295177 13.468662 7.265805 8.763657 31 C 8.188293 11.684584 14.728527 8.489593 9.998176 32 H 2.770773 2.347426 6.056426 3.300725 4.101864 33 H 3.284426 3.891153 7.436575 2.583979 2.072142 34 H 3.383618 2.302301 6.355444 3.351352 2.058615 35 H 4.375638 4.969153 6.954031 2.512538 5.177907 36 H 4.785593 3.940168 5.461580 3.085544 5.166708 37 H 3.823211 4.628481 7.075027 3.835234 5.931393 38 H 5.201175 4.598867 6.396706 0.976249 2.442410 39 H 6.455538 4.490410 4.496706 2.318806 3.859976 40 H 6.920483 2.570509 2.607050 5.836187 5.193472 41 H 8.345118 5.192493 2.595388 4.752724 5.454622 42 H 5.845432 3.375418 6.062442 4.868016 2.131323 43 H 2.447850 6.795954 11.090294 6.180980 6.672294 44 H 8.005301 6.338159 7.065953 4.614236 3.127559 45 H 4.435854 8.679145 12.658994 7.054055 7.968977 46 H 4.895400 7.417684 10.138223 3.958385 5.975597 47 H 6.779643 10.836108 14.520903 8.513820 9.636751 48 H 7.110643 9.878240 12.404677 6.213838 8.088258 6 7 8 9 10 6 N 0.000000 7 N 5.072920 0.000000 8 N 6.940041 2.254212 0.000000 9 N 7.605436 10.645428 12.643900 0.000000 10 C 3.219136 2.973354 4.480706 10.357768 0.000000 11 C 2.491949 4.451090 5.922644 10.038553 1.560225 12 C 3.553663 2.423227 3.604824 10.380637 1.545730 13 C 4.662581 3.415581 4.369171 11.805118 1.533548 14 C 3.019052 5.376430 7.001566 10.086524 2.548825 15 C 1.297027 4.882759 6.479151 8.864202 2.551434 16 C 5.511718 4.291721 4.626467 12.902557 2.575851 17 C 5.492285 3.708823 4.695914 12.204667 2.545704 18 C 1.375931 5.970341 7.735741 6.861631 4.427636 19 C 6.842846 5.213848 5.167617 14.202133 3.865090 20 C 6.827534 4.732156 5.227796 13.560465 3.840787 21 C 6.030428 2.197067 1.321961 12.231261 3.586353 22 C 2.313196 6.457549 7.926742 7.771791 4.804484 23 C 7.388321 5.373722 5.427817 14.479294 4.330290 24 C 2.451014 6.677523 8.578410 5.392275 5.533170 25 C 6.382253 1.323056 1.352205 11.688440 4.114661 26 C 3.739221 7.864208 9.658174 4.830481 6.824574 27 C 2.825717 6.464844 8.545179 4.833055 5.584792 28 C 4.872950 8.715972 10.578460 3.508598 7.920276 29 C 4.210048 7.472390 9.569175 3.511089 6.876270 30 C 5.066411 8.545279 10.542163 2.591257 7.947850 31 C 6.461317 9.673822 11.676747 1.162292 9.264519 32 H 3.327652 4.965125 6.075604 10.931653 2.142949 33 H 2.931655 2.721974 4.167760 9.395701 2.157706 34 H 4.024244 3.299661 3.917908 11.053023 2.193197 35 H 2.783980 5.278183 7.146689 9.297039 2.822298 36 H 4.055955 5.501255 6.952481 11.047777 2.764115 37 H 3.255302 6.381756 7.962504 10.134915 3.498697 38 H 3.767203 1.931632 4.057334 9.675079 1.932193 39 H 5.263942 3.565544 4.946872 11.503746 2.703910 40 H 7.574537 6.045388 5.715062 15.040036 4.728373 41 H 7.571649 5.314090 5.821975 13.975696 4.711021 42 H 6.378372 3.226009 2.150596 12.839257 3.991510 43 H 3.356724 7.314005 8.667708 7.743260 5.823561 44 H 7.089494 2.102149 2.148122 11.851479 4.950379 45 H 4.101841 8.285554 9.924095 5.632397 7.120869 46 H 2.443250 5.711432 7.871844 5.654515 4.796046 47 H 5.840199 9.670816 11.459607 3.488557 8.902505 48 H 4.840348 7.601560 9.757449 3.493119 7.200349 11 12 13 14 15 11 C 0.000000 12 C 2.543437 0.000000 13 C 2.523265 2.527776 0.000000 14 C 1.529596 3.898684 3.077374 0.000000 15 C 1.504115 2.893834 3.867010 2.484298 0.000000 16 C 3.160528 3.097446 1.394688 3.839894 4.482003 17 C 3.563456 3.640471 1.396303 3.626176 4.911934 18 C 3.670749 4.420816 5.898639 4.273441 2.218152 19 C 4.438406 4.401000 2.450115 4.858999 5.819220 20 C 4.737650 4.805289 2.440662 4.684748 6.163552 21 C 4.887805 2.531950 3.590479 6.102676 5.418845 22 C 3.911238 4.559355 6.182059 4.753935 2.436783 23 C 5.068402 5.087299 2.796867 5.191338 6.521522 24 C 4.934321 5.535688 7.033103 5.323603 3.580510 25 C 5.632345 3.472137 4.208260 6.556043 6.138555 26 C 6.163828 6.681685 8.329969 6.593169 4.726486 27 C 5.211448 5.771480 7.040749 5.371322 4.115440 28 C 7.353930 7.804116 9.431335 7.667508 5.972942 29 C 6.572890 7.037707 8.309725 6.641248 5.500391 30 C 7.535015 7.964599 9.427819 7.693532 6.301742 31 C 8.909236 9.285155 10.726318 8.999334 7.712351 32 H 1.094716 2.821444 2.624754 2.152852 2.108417 33 H 2.799576 1.093171 3.462769 4.138643 2.571004 34 H 2.758067 1.090034 2.834151 4.230289 3.099036 35 H 2.162411 4.169214 3.550002 1.090945 2.737627 36 H 2.170930 4.238298 2.707263 1.093002 3.439724 37 H 2.163726 4.698278 4.017387 1.093065 2.718053 38 H 3.217005 2.403160 2.738512 3.770184 3.740133 39 H 3.748446 3.872565 2.128488 3.626285 4.937404 40 H 5.150933 5.084637 3.426211 5.639841 6.459557 41 H 5.620743 5.714535 3.426318 5.387856 7.022529 42 H 5.073057 2.872327 3.891969 6.375468 5.598390 43 H 4.946198 5.436732 7.182922 5.795726 3.497092 44 H 6.481606 4.454912 5.008691 7.272436 6.978358 45 H 6.350635 6.868120 8.600407 6.896531 4.856870 46 H 4.555505 5.161458 6.189955 4.614456 3.704370 47 H 8.294704 8.712555 10.417774 8.641107 6.871092 48 H 7.036328 7.464060 8.557225 6.973845 6.131542 16 17 18 19 20 16 C 0.000000 17 C 2.370493 0.000000 18 C 6.629641 6.811985 0.000000 19 C 1.384436 2.782340 7.989023 0.000000 20 C 2.757076 1.390791 8.146023 2.423962 0.000000 21 C 3.711027 4.278664 6.801925 4.468194 4.956704 22 C 6.643985 7.287059 1.372709 7.995568 8.550844 23 C 2.367861 2.385877 8.639856 1.386711 1.385842 24 C 7.902299 7.791371 1.469609 9.254399 9.160084 25 C 4.858838 4.324193 7.235675 5.525556 5.047964 26 C 9.116189 9.150788 2.509776 10.481771 10.515474 27 C 8.097041 7.567331 2.479189 9.400821 8.940460 28 C 10.309738 10.143438 3.778332 11.668312 11.521638 29 C 9.416950 8.735088 3.758543 10.703790 10.098074 30 C 10.450345 9.963000 4.270402 11.774990 11.338075 31 C 11.795102 11.180205 5.699347 13.105480 12.545819 32 H 2.735777 3.839236 4.306949 3.961488 4.804200 33 H 4.136042 4.487572 3.596317 5.467609 5.743731 34 H 2.895257 4.132033 4.743154 4.174543 5.127497 35 H 4.572013 3.845773 4.081287 5.594191 5.001988 36 H 3.386242 2.995914 5.339740 4.167956 3.844219 37 H 4.554679 4.625467 4.295343 5.516287 5.573611 38 H 4.022483 2.914704 4.911636 5.079925 4.233904 39 H 3.350117 1.084217 6.604161 3.866470 2.149832 40 H 2.152653 3.865680 8.639245 1.083391 3.409969 41 H 3.841083 2.165606 8.917680 3.399233 1.084103 42 H 3.630575 4.764184 7.072043 4.314087 5.320284 43 H 7.561003 8.325885 2.218422 8.901426 9.576010 44 H 5.747884 4.876342 7.944436 6.309402 5.505514 45 H 9.241723 9.544091 2.742951 10.608813 10.882038 46 H 7.330243 6.603573 2.664064 8.589910 7.966183 47 H 11.243381 11.175349 4.655152 12.610313 12.551931 48 H 9.755272 8.815948 4.626672 10.988004 10.146569 21 22 23 24 25 21 C 0.000000 22 C 6.856322 0.000000 23 C 5.017888 8.836924 0.000000 24 C 7.788983 2.538322 9.793565 0.000000 25 C 2.086468 7.652163 5.585263 7.921343 0.000000 26 C 8.853606 3.029582 11.095648 1.402197 9.059850 27 C 7.922622 3.772160 9.749391 1.401942 7.697154 28 C 9.883551 4.411833 12.198900 2.423675 9.875477 29 C 9.056074 4.954338 10.983240 2.423872 8.637149 30 C 9.979954 5.217174 12.153505 2.801021 9.687478 31 C 11.203200 6.622524 13.423788 4.229986 10.759629 32 H 4.925559 4.213619 4.828126 5.685484 6.022500 33 H 3.210959 3.809787 6.128097 4.610054 3.866931 34 H 2.647243 4.564448 5.118251 6.001525 4.133024 35 H 6.378844 4.857658 5.747509 4.880892 6.504224 36 H 6.125357 5.778873 4.335872 6.386164 6.557286 37 H 6.985913 4.635779 5.944543 5.353276 7.576300 38 H 3.678882 5.651732 5.133256 5.594651 3.148437 39 H 4.675089 7.270782 3.373973 7.414419 4.279715 40 H 4.973823 8.494522 2.161594 9.968377 6.268000 41 H 5.748180 9.425701 2.143573 9.836283 5.521660 42 H 1.081212 6.919476 5.103059 8.175902 3.146280 43 H 7.592206 1.080619 9.806688 2.947384 8.456533 44 H 3.131791 8.475203 6.175469 8.489329 1.081285 45 H 9.027126 2.734470 11.340159 2.163436 9.460582 46 H 7.296073 4.032562 8.840989 2.145095 6.962139 47 H 10.749944 5.074395 13.190972 3.407505 10.802272 48 H 9.366133 5.895883 11.135824 3.407811 8.716897 26 27 28 29 30 26 C 0.000000 27 C 2.413700 0.000000 28 C 1.384521 2.787995 0.000000 29 C 2.787735 1.385368 2.425372 0.000000 30 C 2.411117 2.411159 1.401953 1.400919 0.000000 31 C 3.716954 3.718386 2.451711 2.452765 1.428966 32 H 6.805501 6.134950 8.072090 7.513292 8.386930 33 H 5.706633 4.892734 6.799217 6.129786 6.986188 34 H 7.038151 6.446851 8.252786 7.753225 8.573637 35 H 6.210504 4.675464 7.150248 5.859881 7.004867 36 H 7.674199 6.355556 8.731765 7.593414 8.701613 37 H 6.501425 5.554555 7.599660 6.803466 7.736455 38 H 6.927248 5.229962 7.775866 6.304088 7.509265 39 H 8.803549 7.010863 9.688333 8.086249 9.374045 40 H 11.136533 10.223708 12.372040 11.553977 12.568836 41 H 11.216603 9.487262 12.150449 10.567414 11.859948 42 H 9.171962 8.472594 10.283199 9.662698 10.511387 43 H 2.923800 4.317351 4.258430 5.317872 5.298387 44 H 9.627090 8.114203 10.330738 8.931656 10.015822 45 H 1.085116 3.403155 2.131323 3.872745 3.388371 46 H 3.391574 1.084315 3.872209 2.149052 3.398641 47 H 2.147501 3.872754 1.084777 3.407431 2.157381 48 H 3.872600 2.148370 3.407571 1.084879 2.156336 31 32 33 34 35 31 C 0.000000 32 H 9.787089 0.000000 33 H 8.301330 3.271533 0.000000 34 H 9.933799 2.608285 1.780539 0.000000 35 H 8.246710 3.059213 4.233264 4.728603 0.000000 36 H 9.980147 2.501047 4.709342 4.533724 1.776773 37 H 9.045725 2.479643 4.849065 4.872067 1.774630 38 H 8.674542 4.031156 2.574562 3.456870 3.465243 39 H 10.522556 4.294809 4.521229 4.588303 3.526781 40 H 13.926027 4.491169 6.146173 4.654003 6.468910 41 H 13.005063 5.781884 6.597583 6.129089 5.560653 42 H 11.781462 4.880839 3.599914 2.547667 6.809178 43 H 6.633113 5.147833 4.650711 5.344845 5.914906 44 H 10.990316 6.955298 4.758873 5.185024 7.101976 45 H 4.581053 6.837560 5.917379 7.060926 6.673853 46 H 4.598845 5.564164 4.398922 5.938232 3.821213 47 H 2.672234 8.951357 7.691830 9.094970 8.168783 48 H 2.674089 8.042461 6.617524 8.277410 6.079774 36 37 38 39 40 36 H 0.000000 37 H 1.773235 0.000000 38 H 3.972201 4.805464 0.000000 39 H 3.131487 4.681902 2.430554 0.000000 40 H 4.979087 6.169249 6.056485 4.949767 0.000000 41 H 4.505783 6.274549 4.786154 2.502524 4.297531 42 H 6.386784 7.156451 4.506650 5.336230 4.597979 43 H 6.816097 5.598766 6.645199 8.331373 9.331745 44 H 7.241085 8.323848 3.674008 4.667496 7.086016 45 H 7.983650 6.709457 7.456996 9.308935 11.174323 46 H 5.525258 4.946055 4.314233 5.990598 9.465668 47 H 9.717175 8.511676 8.808250 10.746806 13.275949 48 H 7.840522 7.219958 6.388406 8.060810 11.896371 41 42 43 44 45 41 H 0.000000 42 H 6.201127 0.000000 43 H 10.470187 7.583467 0.000000 44 H 5.790010 4.162984 9.281542 0.000000 45 H 11.654170 9.222394 2.265360 10.110606 0.000000 46 H 8.466924 7.911051 4.784723 7.354049 4.294543 47 H 13.202212 11.102326 4.710704 11.264770 2.455807 48 H 10.512001 10.063325 6.339142 8.890827 4.957581 46 47 48 46 H 0.000000 47 H 4.956980 0.000000 48 H 2.483535 4.302109 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2764026 0.0627709 0.0597535 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.9915701190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000518 -0.001384 -0.000377 Rot= 1.000000 -0.000001 0.000067 -0.000024 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2333 1683. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3085 378. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196138 A.U. after 9 cycles NFock= 9 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 -0.000105200 -0.000011098 -0.000020690 2 9 0.000103240 0.000030299 0.000045457 3 9 0.000115379 0.000021334 0.000042679 4 8 0.000041199 0.000073833 0.000065014 5 7 -0.000035106 -0.000168502 -0.000049621 6 7 -0.000014045 -0.000043852 0.000142963 7 7 0.000003507 0.000029131 0.000136597 8 7 0.000138755 -0.000163246 -0.000066595 9 7 -0.000128615 -0.000040165 0.000056605 10 6 0.000053888 -0.000031222 -0.000017694 11 6 0.000039343 0.000012663 -0.000100111 12 6 -0.000087818 0.000103397 -0.000062995 13 6 0.000015227 -0.000004000 -0.000085377 14 6 -0.000007766 0.000033230 -0.000020395 15 6 0.000153141 -0.000071922 -0.000015074 16 6 -0.000004906 -0.000002331 -0.000033143 17 6 0.000041761 -0.000018874 0.000067552 18 6 -0.000044548 0.000091321 -0.000079076 19 6 0.000035262 0.000020366 -0.000040750 20 6 -0.000010769 -0.000035932 0.000067156 21 6 0.000093761 0.000231536 -0.000053794 22 6 0.000044314 -0.000024644 0.000010443 23 6 -0.000157676 -0.000013993 -0.000093715 24 6 0.000058925 0.000000536 -0.000042490 25 6 -0.000149367 0.000064375 0.000021258 26 6 -0.000040927 0.000064129 -0.000151865 27 6 -0.000040537 -0.000048618 0.000088520 28 6 -0.000157930 0.000001633 -0.000091495 29 6 0.000058960 -0.000057139 0.000215085 30 6 0.000017537 0.000008820 -0.000015732 31 6 0.000239691 0.000075029 -0.000093075 32 1 -0.000009952 -0.000054208 0.000063466 33 1 0.000012885 -0.000051335 -0.000016570 34 1 -0.000091324 -0.000052648 0.000045517 35 1 -0.000022907 0.000042205 0.000073656 36 1 -0.000065126 0.000025166 -0.000016641 37 1 -0.000004215 -0.000019822 0.000015392 38 1 -0.000057914 -0.000014169 -0.000043795 39 1 0.000049799 -0.000005405 0.000026288 40 1 0.000008064 0.000004519 -0.000024920 41 1 -0.000010820 -0.000003565 0.000030178 42 1 -0.000045322 0.000005660 0.000021876 43 1 -0.000005374 -0.000002072 -0.000036989 44 1 -0.000011091 0.000021426 0.000006573 45 1 -0.000018996 -0.000022051 0.000040601 46 1 -0.000071745 -0.000025844 0.000030008 47 1 0.000034892 0.000020415 -0.000045254 48 1 0.000040465 0.000005633 0.000004968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239691 RMS 0.000070109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177362 RMS 0.000056439 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.19D-05 DEPred=-2.38D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 4.2426D-01 1.5152D-01 Trust test= 9.18D-01 RLast= 5.05D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00323 0.00385 0.00678 0.00716 0.00930 Eigenvalues --- 0.00960 0.01163 0.01263 0.01486 0.01694 Eigenvalues --- 0.01697 0.01698 0.01725 0.01794 0.01874 Eigenvalues --- 0.01985 0.02072 0.02076 0.02138 0.02145 Eigenvalues --- 0.02171 0.02181 0.02182 0.02182 0.02192 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02270 0.02282 0.02343 0.02385 0.02503 Eigenvalues --- 0.02546 0.02570 0.02799 0.03829 0.04812 Eigenvalues --- 0.04830 0.05227 0.05515 0.05624 0.05698 Eigenvalues --- 0.05851 0.06568 0.07368 0.09291 0.12801 Eigenvalues --- 0.14489 0.15961 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16145 0.16874 Eigenvalues --- 0.17097 0.18386 0.19041 0.21907 0.22292 Eigenvalues --- 0.22569 0.22833 0.23323 0.23640 0.23908 Eigenvalues --- 0.24055 0.24329 0.24706 0.24812 0.24964 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25514 Eigenvalues --- 0.26310 0.27494 0.28498 0.29417 0.29530 Eigenvalues --- 0.29726 0.31214 0.32330 0.33322 0.34289 Eigenvalues --- 0.34437 0.34451 0.34490 0.34756 0.35049 Eigenvalues --- 0.35319 0.35389 0.35407 0.35441 0.35488 Eigenvalues --- 0.35505 0.35600 0.35808 0.35825 0.35909 Eigenvalues --- 0.35948 0.39701 0.41014 0.41667 0.42386 Eigenvalues --- 0.42892 0.43092 0.44923 0.45355 0.45647 Eigenvalues --- 0.46620 0.46730 0.47264 0.47562 0.47631 Eigenvalues --- 0.47911 0.48125 0.48198 0.49102 0.52042 Eigenvalues --- 0.52845 0.53617 0.55255 0.56717 0.59284 Eigenvalues --- 0.61526 0.64881 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.16521256D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37132 0.20641 0.23384 0.11810 0.07033 Iteration 1 RMS(Cart)= 0.00890371 RMS(Int)= 0.00001085 Iteration 2 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30487 -0.00004 0.00042 -0.00046 -0.00004 3.30482 R2 3.23493 0.00010 0.00026 0.00004 0.00030 3.23523 R3 2.55468 0.00007 0.00026 -0.00009 0.00017 2.55485 R4 2.52819 -0.00012 -0.00042 0.00017 -0.00025 2.52794 R5 2.65046 -0.00000 -0.00012 -0.00008 -0.00020 2.65026 R6 1.84484 -0.00000 -0.00002 0.00003 0.00001 1.84486 R7 2.54939 -0.00001 0.00028 -0.00041 -0.00013 2.54926 R8 2.73451 0.00002 -0.00027 0.00031 0.00004 2.73455 R9 2.53595 0.00002 0.00011 0.00005 0.00016 2.53611 R10 2.45103 -0.00014 -0.00026 0.00000 -0.00025 2.45077 R11 2.60013 -0.00014 0.00014 -0.00047 -0.00033 2.59980 R12 2.50021 0.00004 -0.00004 0.00015 0.00011 2.50033 R13 2.49814 -0.00011 -0.00008 -0.00027 -0.00035 2.49780 R14 2.55530 -0.00017 0.00002 -0.00036 -0.00034 2.55496 R15 2.19641 -0.00015 -0.00003 -0.00008 -0.00011 2.19630 R16 2.94840 0.00002 0.00086 -0.00097 -0.00011 2.94829 R17 2.92101 -0.00002 0.00019 -0.00025 -0.00006 2.92094 R18 2.89798 -0.00018 0.00002 -0.00044 -0.00042 2.89757 R19 2.89052 -0.00010 0.00013 -0.00043 -0.00030 2.89022 R20 2.84237 0.00001 0.00010 -0.00017 -0.00007 2.84230 R21 2.06871 0.00007 -0.00002 0.00027 0.00025 2.06896 R22 2.06579 -0.00000 -0.00002 0.00005 0.00002 2.06582 R23 2.05987 0.00009 0.00002 0.00014 0.00016 2.06003 R24 2.63558 -0.00012 -0.00019 0.00001 -0.00017 2.63541 R25 2.63863 -0.00015 0.00015 -0.00044 -0.00029 2.63834 R26 2.06159 -0.00005 -0.00006 -0.00004 -0.00010 2.06149 R27 2.06548 0.00006 -0.00000 0.00013 0.00013 2.06561 R28 2.06559 0.00002 -0.00003 0.00008 0.00006 2.06565 R29 2.61621 -0.00001 -0.00011 0.00010 -0.00001 2.61619 R30 2.62821 0.00003 -0.00012 0.00015 0.00003 2.62825 R31 2.04887 0.00001 0.00001 0.00004 0.00004 2.04892 R32 2.59404 0.00002 -0.00013 0.00018 0.00005 2.59410 R33 2.77716 -0.00001 0.00009 -0.00015 -0.00006 2.77710 R34 2.62050 -0.00000 0.00015 -0.00017 -0.00002 2.62048 R35 2.04731 -0.00002 0.00003 -0.00009 -0.00007 2.04725 R36 2.61886 -0.00004 0.00013 -0.00020 -0.00007 2.61879 R37 2.04866 -0.00003 0.00006 -0.00013 -0.00007 2.04859 R38 2.04319 0.00003 0.00007 -0.00001 0.00006 2.04326 R39 2.04207 -0.00003 0.00005 -0.00014 -0.00009 2.04198 R40 2.64977 -0.00011 -0.00007 -0.00018 -0.00025 2.64952 R41 2.64929 -0.00018 0.00026 -0.00065 -0.00040 2.64889 R42 2.04333 0.00001 0.00007 -0.00008 -0.00001 2.04332 R43 2.61637 0.00001 -0.00011 0.00015 0.00004 2.61640 R44 2.05057 0.00005 0.00006 0.00006 0.00012 2.05069 R45 2.61797 0.00007 -0.00016 0.00030 0.00014 2.61811 R46 2.04906 0.00004 -0.00003 0.00016 0.00013 2.04919 R47 2.64931 -0.00012 0.00011 -0.00039 -0.00027 2.64903 R48 2.04993 0.00000 0.00005 -0.00004 0.00001 2.04994 R49 2.64735 -0.00010 0.00004 -0.00024 -0.00021 2.64715 R50 2.05012 -0.00000 0.00008 -0.00009 -0.00001 2.05011 R51 2.70035 0.00012 -0.00005 0.00034 0.00029 2.70064 A1 1.56227 -0.00005 0.00003 -0.00026 -0.00023 1.56204 A2 1.87226 0.00001 0.00075 -0.00072 0.00003 1.87229 A3 2.09615 0.00001 -0.00001 0.00014 0.00013 2.09628 A4 1.91042 -0.00011 -0.00017 -0.00016 -0.00034 1.91008 A5 2.27551 0.00010 0.00020 0.00005 0.00025 2.27576 A6 1.95709 0.00008 0.00036 -0.00021 0.00015 1.95724 A7 1.79192 0.00006 0.00070 -0.00071 -0.00001 1.79191 A8 1.78997 0.00008 0.00104 -0.00126 -0.00022 1.78975 A9 1.87360 -0.00001 0.00067 -0.00077 -0.00010 1.87350 A10 1.90496 -0.00003 0.00046 -0.00039 0.00007 1.90503 A11 1.93224 0.00005 -0.00010 0.00015 0.00005 1.93229 A12 1.91894 0.00015 0.00004 0.00071 0.00075 1.91968 A13 1.90746 -0.00011 -0.00069 -0.00003 -0.00072 1.90674 A14 1.92596 -0.00005 -0.00035 0.00031 -0.00004 1.92592 A15 1.94002 -0.00018 -0.00020 -0.00074 -0.00094 1.93908 A16 1.96742 0.00010 0.00038 -0.00017 0.00021 1.96763 A17 1.85552 0.00005 -0.00021 0.00063 0.00042 1.85594 A18 1.91892 0.00004 0.00006 -0.00012 -0.00006 1.91887 A19 1.90443 0.00002 0.00000 0.00010 0.00010 1.90453 A20 1.87444 -0.00003 -0.00005 0.00038 0.00033 1.87477 A21 1.94433 0.00007 0.00022 0.00008 0.00030 1.94463 A22 1.89400 -0.00000 -0.00010 0.00034 0.00024 1.89425 A23 1.87862 -0.00000 0.00011 -0.00015 -0.00004 1.87858 A24 1.89339 -0.00006 -0.00019 -0.00032 -0.00050 1.89289 A25 1.94528 -0.00003 -0.00020 0.00001 -0.00019 1.94509 A26 1.90740 0.00003 0.00016 0.00006 0.00022 1.90761 A27 2.14907 -0.00016 -0.00007 -0.00010 -0.00017 2.14891 A28 2.10464 0.00008 0.00005 -0.00004 0.00002 2.10466 A29 2.02946 0.00007 0.00002 0.00013 0.00015 2.02960 A30 1.92137 -0.00010 -0.00043 -0.00027 -0.00070 1.92067 A31 1.93103 -0.00003 0.00003 -0.00015 -0.00012 1.93090 A32 1.92100 0.00002 0.00007 0.00012 0.00019 1.92119 A33 1.90050 0.00005 0.00012 0.00002 0.00015 1.90064 A34 1.89705 0.00005 0.00017 0.00009 0.00026 1.89731 A35 1.89224 0.00002 0.00004 0.00020 0.00025 1.89249 A36 1.98246 0.00002 -0.00027 0.00041 0.00014 1.98259 A37 2.11028 0.00008 0.00034 -0.00012 0.00023 2.11051 A38 2.19020 -0.00010 -0.00008 -0.00026 -0.00034 2.18986 A39 2.08256 -0.00011 -0.00015 -0.00004 -0.00020 2.08236 A40 2.04209 0.00013 0.00010 0.00019 0.00028 2.04237 A41 2.15854 -0.00002 0.00006 -0.00014 -0.00009 2.15845 A42 2.13377 -0.00004 -0.00007 -0.00004 -0.00011 2.13366 A43 2.05344 -0.00004 -0.00043 0.00009 -0.00034 2.05310 A44 2.09594 0.00007 0.00050 -0.00005 0.00045 2.09639 A45 2.00040 -0.00004 -0.00011 -0.00002 -0.00013 2.00026 A46 2.07521 -0.00009 0.00006 -0.00049 -0.00043 2.07478 A47 2.20756 0.00013 0.00006 0.00051 0.00057 2.20813 A48 2.04906 0.00001 0.00007 0.00003 0.00010 2.04915 A49 2.11127 0.00001 0.00005 -0.00001 0.00004 2.11131 A50 2.12285 -0.00002 -0.00012 -0.00002 -0.00013 2.12272 A51 2.06768 0.00002 0.00012 0.00002 0.00014 2.06782 A52 2.12239 0.00001 0.00016 -0.00008 0.00008 2.12247 A53 2.09312 -0.00003 -0.00028 0.00006 -0.00022 2.09289 A54 1.92826 0.00003 -0.00051 0.00089 0.00038 1.92863 A55 2.14353 0.00002 0.00001 0.00003 0.00004 2.14357 A56 2.21136 -0.00005 0.00051 -0.00091 -0.00041 2.21096 A57 1.92254 -0.00001 0.00000 0.00007 0.00007 1.92261 A58 2.10816 0.00002 0.00025 -0.00019 0.00006 2.10823 A59 2.25247 -0.00001 -0.00025 0.00011 -0.00014 2.25233 A60 2.06953 0.00000 0.00011 -0.00009 0.00003 2.06955 A61 2.08580 0.00004 0.00008 0.00008 0.00016 2.08596 A62 2.12786 -0.00004 -0.00020 0.00001 -0.00019 2.12767 A63 2.12618 0.00013 -0.00013 0.00068 0.00055 2.12673 A64 2.08347 -0.00009 -0.00001 -0.00040 -0.00041 2.08306 A65 2.07354 -0.00003 0.00014 -0.00028 -0.00014 2.07340 A66 2.00416 -0.00007 -0.00105 0.00124 0.00019 2.00435 A67 2.12238 0.00005 0.00048 -0.00045 0.00004 2.12242 A68 2.15663 0.00001 0.00057 -0.00080 -0.00023 2.15640 A69 2.10926 0.00003 -0.00007 0.00017 0.00009 2.10936 A70 2.10020 -0.00003 -0.00006 -0.00012 -0.00018 2.10002 A71 2.07369 0.00001 0.00014 -0.00005 0.00008 2.07377 A72 2.10880 -0.00002 -0.00015 0.00004 -0.00012 2.10868 A73 2.07179 -0.00006 -0.00019 -0.00024 -0.00043 2.07137 A74 2.10259 0.00008 0.00034 0.00020 0.00055 2.10313 A75 2.09145 0.00007 0.00003 0.00024 0.00027 2.09172 A76 2.10064 0.00003 0.00008 0.00018 0.00026 2.10091 A77 2.09109 -0.00010 -0.00011 -0.00042 -0.00054 2.09055 A78 2.09174 0.00010 0.00008 0.00038 0.00046 2.09220 A79 2.10068 -0.00001 0.00006 -0.00002 0.00005 2.10073 A80 2.09076 -0.00009 -0.00014 -0.00037 -0.00051 2.09025 A81 2.09156 -0.00014 -0.00002 -0.00055 -0.00057 2.09099 A82 2.09443 0.00005 -0.00005 0.00026 0.00022 2.09465 A83 2.09719 0.00009 0.00006 0.00029 0.00035 2.09754 A84 3.14057 0.00000 0.00003 0.00012 0.00015 3.14072 A85 3.14113 -0.00000 0.00001 -0.00004 -0.00004 3.14109 D1 0.00650 -0.00000 -0.00003 -0.00014 -0.00017 0.00632 D2 3.12549 0.00001 -0.00052 0.00158 0.00106 3.12656 D3 -0.00496 0.00001 0.00030 -0.00003 0.00027 -0.00469 D4 3.13123 0.00000 0.00027 -0.00014 0.00013 3.13137 D5 -2.78986 -0.00013 0.00055 -0.00193 -0.00138 -2.79124 D6 -0.71064 0.00003 0.00124 -0.00174 -0.00051 -0.71115 D7 1.41262 -0.00002 0.00104 -0.00152 -0.00048 1.41214 D8 3.09911 -0.00002 -0.00037 0.00003 -0.00034 3.09876 D9 0.00305 -0.00005 -0.00076 -0.00051 -0.00128 0.00177 D10 -0.99963 0.00001 -0.00263 0.00311 0.00047 -0.99915 D11 1.08369 -0.00003 -0.00279 0.00298 0.00019 1.08388 D12 -3.13715 0.00001 -0.00260 0.00315 0.00055 -3.13660 D13 2.08559 0.00004 -0.00216 0.00377 0.00161 2.08721 D14 -2.11427 0.00000 -0.00232 0.00364 0.00133 -2.11294 D15 -0.05193 0.00004 -0.00212 0.00381 0.00169 -0.05024 D16 -0.00852 0.00005 0.00076 0.00052 0.00128 -0.00723 D17 3.14116 0.00001 0.00017 0.00004 0.00021 3.14137 D18 -3.09839 0.00002 0.00032 -0.00009 0.00023 -3.09816 D19 0.05129 -0.00002 -0.00027 -0.00058 -0.00085 0.05044 D20 -0.00607 -0.00001 -0.00025 0.00027 0.00002 -0.00605 D21 -3.12385 -0.00003 0.00026 -0.00155 -0.00129 -3.12514 D22 0.00214 0.00001 0.00050 -0.00030 0.00020 0.00234 D23 -3.13332 0.00000 0.00010 -0.00016 -0.00006 -3.13338 D24 0.00334 0.00003 0.00055 0.00035 0.00090 0.00425 D25 3.13987 0.00001 0.00023 -0.00009 0.00014 3.14001 D26 0.00977 -0.00003 -0.00038 -0.00029 -0.00067 0.00910 D27 -3.14030 0.00001 0.00023 0.00022 0.00046 -3.13985 D28 -0.00825 -0.00000 -0.00012 -0.00005 -0.00017 -0.00842 D29 3.13852 0.00002 0.00021 0.00040 0.00061 3.13913 D30 -0.90219 -0.00003 -0.00601 -0.00065 -0.00665 -0.90884 D31 1.26136 -0.00003 -0.00580 -0.00149 -0.00729 1.25407 D32 -2.97265 0.00001 -0.00578 -0.00074 -0.00651 -2.97916 D33 -2.97242 -0.00007 -0.00697 -0.00012 -0.00709 -2.97951 D34 -0.80886 -0.00007 -0.00676 -0.00097 -0.00773 -0.81659 D35 1.24031 -0.00003 -0.00674 -0.00021 -0.00695 1.23336 D36 1.19435 -0.00003 -0.00613 -0.00093 -0.00705 1.18729 D37 -2.92529 -0.00004 -0.00591 -0.00178 -0.00769 -2.93298 D38 -0.87611 0.00001 -0.00590 -0.00102 -0.00691 -0.88302 D39 1.17401 -0.00005 -0.00258 0.00041 -0.00217 1.17184 D40 -0.90968 -0.00005 -0.00247 0.00015 -0.00233 -0.91201 D41 -3.01051 -0.00003 -0.00242 0.00028 -0.00215 -3.01265 D42 -3.05835 0.00001 -0.00147 -0.00035 -0.00182 -3.06017 D43 1.14115 0.00001 -0.00137 -0.00061 -0.00198 1.13917 D44 -0.95968 0.00003 -0.00132 -0.00048 -0.00180 -0.96147 D45 -0.95305 -0.00006 -0.00253 0.00028 -0.00226 -0.95530 D46 -3.03674 -0.00006 -0.00243 0.00001 -0.00241 -3.03915 D47 1.14563 -0.00004 -0.00238 0.00014 -0.00223 1.14339 D48 -3.08638 0.00002 0.00230 -0.00032 0.00198 -3.08441 D49 0.06114 0.00003 0.00195 0.00101 0.00296 0.06411 D50 1.13664 0.00007 0.00197 0.00054 0.00251 1.13915 D51 -1.99902 0.00008 0.00162 0.00188 0.00349 -1.99553 D52 -0.97552 -0.00002 0.00258 -0.00051 0.00207 -0.97345 D53 2.17201 -0.00001 0.00223 0.00082 0.00305 2.17506 D54 1.12359 0.00002 0.00101 -0.00042 0.00059 1.12418 D55 -0.97787 0.00004 0.00111 -0.00018 0.00094 -0.97694 D56 -3.06881 0.00002 0.00100 -0.00041 0.00059 -3.06822 D57 -1.06728 -0.00002 0.00062 0.00042 0.00103 -1.06624 D58 3.11445 0.00001 0.00072 0.00066 0.00138 3.11583 D59 1.02351 -0.00001 0.00060 0.00043 0.00103 1.02454 D60 -3.11880 -0.00001 0.00064 -0.00003 0.00061 -3.11819 D61 1.06292 0.00001 0.00074 0.00022 0.00096 1.06388 D62 -1.02802 -0.00001 0.00063 -0.00002 0.00061 -1.02741 D63 1.93221 0.00007 0.00123 -0.00079 0.00043 1.93264 D64 -1.23482 0.00009 0.00067 0.00116 0.00183 -1.23299 D65 -2.17583 -0.00005 0.00129 -0.00197 -0.00068 -2.17651 D66 0.94033 -0.00004 0.00073 -0.00002 0.00072 0.94104 D67 -0.10576 -0.00003 0.00130 -0.00170 -0.00040 -0.10616 D68 3.01040 -0.00001 0.00074 0.00025 0.00100 3.01139 D69 0.00119 0.00002 0.00048 -0.00016 0.00032 0.00151 D70 -3.14023 0.00000 0.00001 0.00042 0.00043 -3.13979 D71 3.13708 0.00001 0.00082 -0.00144 -0.00062 3.13646 D72 -0.00433 -0.00000 0.00035 -0.00086 -0.00051 -0.00484 D73 3.13952 -0.00001 -0.00017 -0.00033 -0.00050 3.13903 D74 0.00665 0.00000 -0.00026 -0.00013 -0.00040 0.00626 D75 0.00348 -0.00000 -0.00050 0.00092 0.00042 0.00390 D76 -3.12939 0.00001 -0.00059 0.00111 0.00052 -3.12887 D77 -3.13948 -0.00001 -0.00045 0.00078 0.00033 -3.13915 D78 0.00249 -0.00001 -0.00033 0.00056 0.00022 0.00271 D79 0.00194 0.00000 0.00001 0.00021 0.00022 0.00216 D80 -3.13928 0.00001 0.00013 -0.00001 0.00012 -3.13916 D81 -0.00035 0.00000 0.00029 -0.00035 -0.00006 -0.00041 D82 -3.14103 -0.00000 0.00006 -0.00024 -0.00018 -3.14121 D83 3.13231 -0.00000 0.00038 -0.00054 -0.00016 3.13215 D84 -0.00837 -0.00001 0.00015 -0.00044 -0.00029 -0.00866 D85 0.00278 -0.00001 -0.00051 0.00019 -0.00033 0.00245 D86 -3.13284 -0.00001 -0.00048 0.00031 -0.00017 -3.13302 D87 3.13770 -0.00000 -0.00008 0.00002 -0.00005 3.13765 D88 0.00208 0.00000 -0.00004 0.00014 0.00010 0.00218 D89 -3.02779 -0.00001 0.00114 -0.00177 -0.00064 -3.02843 D90 0.11445 -0.00001 0.00128 -0.00190 -0.00062 0.11383 D91 0.12073 -0.00002 0.00068 -0.00161 -0.00092 0.11980 D92 -3.02021 -0.00002 0.00082 -0.00173 -0.00091 -3.02112 D93 3.14134 0.00000 0.00014 -0.00012 0.00002 3.14136 D94 0.00151 0.00000 -0.00024 0.00042 0.00018 0.00169 D95 -0.00062 0.00000 0.00002 0.00011 0.00013 -0.00050 D96 -3.14045 -0.00000 -0.00037 0.00065 0.00028 -3.14017 D97 3.14110 -0.00001 -0.00028 0.00019 -0.00010 3.14100 D98 -0.00227 -0.00000 0.00010 -0.00036 -0.00026 -0.00253 D99 -0.00139 -0.00000 -0.00006 0.00009 0.00003 -0.00136 D100 3.13843 0.00000 0.00032 -0.00046 -0.00014 3.13829 D101 -3.13540 0.00000 0.00017 -0.00014 0.00003 -3.13537 D102 0.01516 0.00000 0.00024 -0.00009 0.00015 0.01531 D103 0.00553 0.00000 0.00003 -0.00001 0.00002 0.00555 D104 -3.12708 0.00000 0.00010 0.00003 0.00014 -3.12695 D105 3.13644 -0.00000 -0.00016 0.00007 -0.00009 3.13635 D106 -0.00321 -0.00000 -0.00018 0.00007 -0.00011 -0.00332 D107 -0.00451 -0.00000 -0.00002 -0.00006 -0.00008 -0.00459 D108 3.13902 -0.00000 -0.00004 -0.00006 -0.00010 3.13892 D109 -0.00279 0.00000 -0.00000 0.00005 0.00005 -0.00274 D110 -3.14008 0.00000 -0.00001 0.00007 0.00006 -3.14002 D111 3.12996 -0.00000 -0.00007 0.00001 -0.00007 3.12989 D112 -0.00732 -0.00000 -0.00008 0.00002 -0.00006 -0.00738 D113 0.00076 0.00000 -0.00001 0.00008 0.00007 0.00083 D114 -3.13955 -0.00000 0.00003 -0.00005 -0.00001 -3.13956 D115 3.14039 0.00000 0.00001 0.00008 0.00009 3.14047 D116 0.00007 0.00000 0.00005 -0.00004 0.00001 0.00008 D117 -0.00105 -0.00000 -0.00003 -0.00003 -0.00006 -0.00111 D118 -3.14083 -0.00000 -0.00008 0.00008 -0.00000 -3.14083 D119 3.13626 -0.00000 -0.00003 -0.00004 -0.00007 3.13619 D120 -0.00352 -0.00000 -0.00008 0.00006 -0.00001 -0.00353 D121 0.00206 -0.00000 0.00004 -0.00004 0.00000 0.00206 D122 -3.14135 -0.00000 0.00009 -0.00014 -0.00005 -3.14141 D123 -3.14080 0.00000 -0.00001 0.00009 0.00008 -3.14072 D124 -0.00103 0.00000 0.00004 -0.00002 0.00002 -0.00100 Item Value Threshold Converged? Maximum Force 0.000177 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.039728 0.000006 NO RMS Displacement 0.008906 0.000004 NO Predicted change in Energy=-3.508183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744074 -1.722792 2.574969 2 9 0 -3.566562 -1.075996 1.751860 3 9 0 -7.000678 -1.086006 -1.421094 4 8 0 -0.858750 0.260569 -1.263291 5 7 0 -2.106821 2.033156 0.713040 6 7 0 1.542531 -1.031727 0.242402 7 7 0 -1.796288 2.732026 -0.398257 8 7 0 -3.490357 3.729204 0.705099 9 7 0 8.621473 0.983218 -1.671329 10 6 0 -1.547896 -0.219894 -0.140293 11 6 0 -0.889053 -1.574751 0.265181 12 6 0 -1.411473 0.800084 1.013055 13 6 0 -3.026366 -0.455826 -0.471274 14 6 0 -0.804306 -2.525291 -0.930009 15 6 0 0.473160 -1.398363 0.877976 16 6 0 -3.962688 -0.869649 0.475802 17 6 0 -3.502357 -0.267915 -1.770256 18 6 0 2.642874 -0.978388 1.066482 19 6 0 -5.299391 -1.087994 0.189098 20 6 0 -4.835225 -0.474739 -2.109430 21 6 0 -3.119445 2.638379 1.352882 22 6 0 2.395761 -1.320259 2.372800 23 6 0 -5.713864 -0.881621 -1.118021 24 6 0 3.935084 -0.568313 0.499311 25 6 0 -2.656026 3.736977 -0.358764 26 6 0 5.120655 -0.619839 1.246004 27 6 0 3.990268 -0.111140 -0.824623 28 6 0 6.325922 -0.221428 0.693235 29 6 0 5.191148 0.288876 -1.387941 30 6 0 6.368518 0.237306 -0.630703 31 6 0 7.610794 0.648550 -1.205163 32 1 0 -1.537402 -2.016048 1.029114 33 1 0 -0.350751 1.024507 1.152882 34 1 0 -1.822262 0.407200 1.943249 35 1 0 -0.142135 -2.110633 -1.691347 36 1 0 -1.793302 -2.682118 -1.368300 37 1 0 -0.409714 -3.493787 -0.611936 38 1 0 -1.034790 1.218943 -1.323327 39 1 0 -2.790297 0.042129 -2.526841 40 1 0 -5.990006 -1.407367 0.960275 41 1 0 -5.193591 -0.326014 -3.121684 42 1 0 -3.541570 2.258702 2.273071 43 1 0 3.079119 -1.351423 3.209270 44 1 0 -2.671490 4.499919 -1.124821 45 1 0 5.108678 -0.982469 2.268730 46 1 0 3.072612 -0.074441 -1.401205 47 1 0 7.238742 -0.265943 1.277640 48 1 0 5.225039 0.643246 -2.412745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435925 0.000000 3 F 8.738146 4.675563 0.000000 4 O 4.608145 4.267292 6.289788 0.000000 5 N 5.069667 3.588428 6.183327 2.933535 0.000000 6 N 2.560464 5.327594 8.703826 3.115011 4.788818 7 N 5.927808 4.717828 6.535231 2.781251 1.349011 8 N 7.151998 4.918482 6.326871 4.778215 2.188793 9 N 9.349169 12.826020 15.760581 9.516478 11.040103 10 C 3.858040 2.896233 5.667754 1.402459 2.473218 11 C 2.832692 3.102906 6.358801 2.388628 3.834127 12 C 3.667541 2.951257 6.381350 2.403816 1.447060 13 C 5.010092 2.370389 4.134542 2.416417 2.905717 14 C 3.914889 4.113749 6.380261 2.806254 5.017528 15 C 1.748838 4.145714 7.825698 3.018454 4.296373 16 C 5.223789 1.351969 3.588092 3.733131 3.453520 17 C 6.247386 3.614197 3.609631 2.743167 3.661859 18 C 2.536752 6.247909 9.959805 4.384544 5.635061 19 C 6.528309 2.333467 2.342456 4.862854 4.495397 20 C 7.391198 4.108598 2.353007 4.131462 4.658332 21 C 5.953158 3.762404 6.052269 4.196318 1.342052 22 C 1.712009 5.999543 10.136151 5.129524 5.854352 23 C 7.486702 3.589555 1.337729 4.989772 4.985927 24 C 3.977905 7.622422 11.115163 5.174424 6.581636 25 C 7.069409 5.333715 6.577667 4.016687 2.086480 26 C 4.705010 8.713880 12.420042 6.544079 7.717437 27 C 4.969147 8.042070 11.050205 4.882988 6.643560 28 C 6.078819 9.985600 13.520952 7.461892 8.728957 29 C 6.287124 9.403122 12.269149 6.051249 7.792110 30 C 6.764073 10.300833 13.457758 7.254937 8.767102 31 C 8.189292 11.689795 14.715652 8.478625 10.001433 32 H 2.771426 2.350223 6.059363 3.301314 4.101242 33 H 3.281558 3.887457 7.436474 2.584484 2.072345 34 H 3.394409 2.297625 6.353303 3.351380 2.058669 35 H 4.374613 4.965163 6.939921 2.513835 5.178035 36 H 4.786226 3.931854 5.446753 3.089308 5.163727 37 H 3.824136 4.625898 7.063494 3.836807 5.931511 38 H 5.197583 4.597106 6.396418 0.976255 2.441102 39 H 6.452533 4.489997 4.496963 2.318436 3.863697 40 H 6.932140 2.570894 2.606847 5.835755 5.193982 41 H 8.346179 5.192411 2.595218 4.752741 5.458840 42 H 5.857489 3.375278 6.066247 4.867845 2.131449 43 H 2.447996 6.809183 11.095630 6.173259 6.676863 44 H 8.004789 6.337766 7.073345 4.612731 3.127540 45 H 4.437525 8.691127 12.659464 7.044893 7.973556 46 H 4.893782 7.417787 10.123973 3.948020 5.978170 47 H 6.781311 10.845997 14.516086 8.503113 9.640755 48 H 7.110167 9.878865 12.387164 6.203240 8.090646 6 7 8 9 10 6 N 0.000000 7 N 5.071882 0.000000 8 N 6.943379 2.254247 0.000000 9 N 7.604853 10.639962 12.644535 0.000000 10 C 3.218115 2.973563 4.481430 10.354111 0.000000 11 C 2.491585 4.451017 5.923871 10.037100 1.560167 12 C 3.560278 2.423280 3.605043 10.387467 1.545697 13 C 4.660023 3.417721 4.371911 11.797591 1.533326 14 C 3.018762 5.376446 7.000511 10.084866 2.547829 15 C 1.296893 4.882548 6.483154 8.863741 2.551534 16 C 5.512548 4.292940 4.628728 12.899784 2.575457 17 C 5.484989 3.713852 4.701541 12.188618 2.545390 18 C 1.375757 5.968148 7.740060 6.862009 4.426530 19 C 6.842362 5.216251 5.171485 14.196535 3.864688 20 C 6.820346 4.737783 5.234823 13.542537 3.840440 21 C 6.036296 2.196817 1.321778 12.236609 3.587348 22 C 2.312974 6.455466 7.932508 7.773062 4.804047 23 C 7.384345 5.378095 5.433917 14.466709 4.330026 24 C 2.450524 6.674316 8.581851 5.392696 5.531144 25 C 6.381992 1.323116 1.352026 11.682808 4.114913 26 C 3.738963 7.860197 9.662105 4.830771 6.822855 27 C 2.824436 6.461393 8.546814 4.833487 5.581343 28 C 4.872440 8.711174 10.581444 3.508831 7.917814 29 C 4.208850 7.468113 9.570015 3.511346 6.872422 30 C 5.065857 8.540591 10.543961 2.591351 7.944755 31 C 6.460850 9.668772 11.677973 1.162234 9.261195 32 H 3.327731 4.964737 6.076753 10.931182 2.143313 33 H 2.939658 2.722358 4.168095 9.406311 2.157311 34 H 4.035495 3.299718 3.918069 11.066552 2.193096 35 H 2.782359 5.278224 7.145434 9.293716 2.820784 36 H 4.055359 5.500359 6.948671 11.045093 2.762386 37 H 3.256208 6.381927 7.962194 10.135494 3.498039 38 H 3.762925 1.930039 4.055333 9.665407 1.932123 39 H 5.253120 3.571339 4.952781 11.482423 2.703299 40 H 7.575985 6.047103 5.718192 15.037804 4.727968 41 H 7.562437 5.320745 5.830099 13.952549 4.710738 42 H 6.387380 3.225839 2.150240 12.850089 3.992806 43 H 3.356429 7.311525 8.674194 7.745224 5.823160 44 H 7.087057 2.102218 2.147825 11.840476 4.950595 45 H 4.101931 8.281839 9.929159 5.632737 7.120034 46 H 2.441103 5.708620 7.872534 5.655217 4.791675 47 H 5.839946 9.665827 11.463095 3.488376 8.900430 48 H 4.839029 7.597381 9.757162 3.492999 7.195950 11 12 13 14 15 11 C 0.000000 12 C 2.544029 0.000000 13 C 2.522393 2.527533 0.000000 14 C 1.529440 3.899009 3.070941 0.000000 15 C 1.504079 2.898837 3.867239 2.484089 0.000000 16 C 3.160501 3.096022 1.394597 3.833123 4.485313 17 C 3.560925 3.641324 1.396150 3.616800 4.908746 18 C 3.670455 4.427589 5.897292 4.273399 2.218011 19 C 4.437771 4.399961 2.449974 4.850157 5.821789 20 C 4.735090 4.805951 2.440468 4.673768 6.160895 21 C 4.889603 2.532189 3.593092 6.102045 5.424724 22 C 3.911116 4.565062 6.183483 4.754059 2.436594 23 C 5.066801 5.087257 2.796824 5.180807 6.521525 24 C 4.933562 5.542754 7.029686 5.323020 3.580124 25 C 5.632580 3.472195 4.210630 6.555241 6.139466 26 C 6.163641 6.688733 8.327659 6.593250 4.726601 27 C 5.209376 5.778079 7.033976 5.369094 4.114102 28 C 7.353270 7.811086 9.427424 7.666998 5.972782 29 C 6.570750 7.044198 8.301952 6.638878 5.499142 30 C 7.533823 7.971632 9.421767 7.692264 6.301331 31 C 8.907994 9.292187 10.719487 8.997937 7.712012 32 H 1.094849 2.818992 2.627255 2.152887 2.108729 33 H 2.798915 1.093183 3.462396 4.140678 2.573849 34 H 2.759515 1.090122 2.832772 4.229816 3.108669 35 H 2.161725 4.171005 3.541999 1.090893 2.736300 36 H 2.170758 4.235845 2.698422 1.093073 3.439570 37 H 2.163746 4.699090 4.011965 1.093095 2.718475 38 H 3.217036 2.403334 2.738105 3.771884 3.737638 39 H 3.744918 3.873824 2.128155 3.617413 4.931323 40 H 5.150815 5.083167 3.426065 5.631555 6.463696 41 H 5.617762 5.715644 3.426133 5.376438 7.018496 42 H 5.075710 2.872720 3.894294 6.374867 5.607002 43 H 4.946102 5.442220 7.185085 5.795911 3.496878 44 H 6.481574 4.454990 5.011234 7.271719 6.977804 45 H 6.351204 6.875070 8.600228 6.897508 4.857488 46 H 4.552204 5.167249 6.181243 4.610768 3.701970 47 H 8.294522 8.719670 10.414759 8.641122 6.871332 48 H 7.033699 7.470208 8.547688 6.970735 6.130038 16 17 18 19 20 16 C 0.000000 17 C 2.370394 0.000000 18 C 6.632811 6.805566 0.000000 19 C 1.384431 2.782253 7.991333 0.000000 20 C 2.756937 1.390809 8.140150 2.423792 0.000000 21 C 3.713030 4.283359 6.809358 4.471288 4.962158 22 C 6.650679 7.284239 1.372737 8.002366 8.549412 23 C 2.367916 2.385960 8.638083 1.386700 1.385804 24 C 7.903554 7.781819 1.469576 9.254288 9.150552 25 C 4.860542 4.329866 7.234938 5.528822 5.054927 26 C 9.119361 9.142102 2.510017 10.483969 10.507119 27 C 8.094192 7.553690 2.478683 9.395725 8.925931 28 C 10.311303 10.132425 3.778511 11.668462 11.510443 29 C 9.413206 8.719703 3.758171 10.697394 10.081260 30 C 10.449092 9.949271 4.270687 11.771516 11.323316 31 C 11.793051 11.165185 5.699783 13.100856 12.529280 32 H 2.739051 3.841028 4.307301 3.964779 4.806426 33 H 4.134290 4.488621 3.602893 5.466313 5.744643 34 H 2.892260 4.131419 4.756680 4.171700 5.126399 35 H 4.564340 3.833136 4.079691 5.583830 4.987588 36 H 3.375203 2.985099 5.339525 4.154442 3.830808 37 H 4.548945 4.616536 4.296814 5.508034 5.562579 38 H 4.021401 2.915370 4.905575 5.078997 4.234362 39 H 3.349881 1.084241 6.593388 3.866401 2.150143 40 H 2.152642 3.865559 8.644184 1.083356 3.409751 41 H 3.840907 2.165642 8.909350 3.398983 1.084067 42 H 3.632368 4.768000 7.083922 4.316625 5.324618 43 H 7.569082 8.323791 2.218334 8.910121 9.575697 44 H 5.749908 4.882537 7.940788 6.313241 5.513476 45 H 9.247541 9.538026 2.743284 10.614326 10.876915 46 H 7.324682 6.588160 2.662945 8.581771 7.949572 47 H 11.246308 11.165164 4.655552 12.612117 12.541791 48 H 9.749200 8.798321 4.626262 10.978635 10.126737 21 22 23 24 25 21 C 0.000000 22 C 6.865024 0.000000 23 C 5.022626 8.839923 0.000000 24 C 7.796015 2.538681 9.788571 0.000000 25 C 2.086003 7.652296 5.590911 7.919251 0.000000 26 C 8.861527 3.030728 11.092518 1.402064 9.057257 27 C 7.927762 3.771994 9.739091 1.401732 7.694040 28 C 9.890834 4.412996 12.193152 2.423642 9.871731 29 C 9.060808 4.954461 10.970971 2.423673 8.632887 30 C 9.986050 5.218222 12.143863 2.801348 9.683183 31 C 11.208972 6.623790 13.412513 4.230464 10.754643 32 H 4.926599 4.214188 4.831143 5.685485 6.022858 33 H 3.210958 3.811752 6.128075 4.618724 3.867410 34 H 2.647523 4.578247 5.116346 6.015282 4.133018 35 H 6.378466 4.856223 5.734399 4.878673 6.503073 36 H 6.121371 5.779165 4.321485 6.385183 6.555016 37 H 6.986173 4.637193 5.934100 5.354488 7.575880 38 H 3.677320 5.646023 5.133054 5.587123 3.146312 39 H 4.679862 7.263455 3.374216 7.400066 4.286080 40 H 4.976175 8.504345 2.161475 9.971154 6.270531 41 H 5.754255 9.422109 2.143373 9.823596 5.529996 42 H 1.081245 6.933311 5.106857 8.187710 3.145798 43 H 7.601769 1.080570 9.811355 2.947850 8.456629 44 H 3.131295 8.472594 6.181994 8.483607 1.081278 45 H 9.036113 2.735846 11.340532 2.163260 9.458728 46 H 7.299724 4.031539 8.828017 2.144697 6.959230 47 H 10.757918 5.075966 13.186669 3.407547 10.798501 48 H 9.369682 5.895898 11.120303 3.407628 8.712129 26 27 28 29 30 26 C 0.000000 27 C 2.413306 0.000000 28 C 1.384540 2.787712 0.000000 29 C 2.787185 1.385443 2.424752 0.000000 30 C 2.411200 2.411450 1.401808 1.400810 0.000000 31 C 3.717233 3.718891 2.451872 2.453051 1.429117 32 H 6.806333 6.133527 8.072506 7.511872 8.386666 33 H 5.713916 4.903536 6.807466 6.140813 6.996387 34 H 7.053018 6.458737 8.267443 7.765226 8.587372 35 H 6.208661 4.671824 7.147804 5.856075 7.001885 36 H 7.674008 6.352574 8.730793 7.590108 8.699563 37 H 6.503576 5.554041 7.601355 6.802968 7.737301 38 H 6.918966 5.221976 7.766678 6.295356 7.500154 39 H 8.789523 6.992645 9.671804 8.066067 9.355069 40 H 11.142200 10.221151 12.375776 11.550305 12.568582 41 H 11.204763 9.469209 12.135227 10.546410 11.840805 42 H 9.185587 8.481771 10.296326 9.671794 10.522727 43 H 2.925321 4.317498 4.260171 5.318421 5.299962 44 H 9.620304 8.107465 10.322300 8.923183 10.006785 45 H 1.085179 3.402777 2.131443 3.872256 3.388475 46 H 3.391114 1.084383 3.871991 2.149505 3.399096 47 H 2.147681 3.872475 1.084781 3.406727 2.156925 48 H 3.872044 2.148462 3.406864 1.084873 2.155923 31 32 33 34 35 31 C 0.000000 32 H 9.786805 0.000000 33 H 8.311914 3.266256 0.000000 34 H 9.947526 2.605555 1.780756 0.000000 35 H 8.243626 3.058860 4.238191 4.729967 0.000000 36 H 9.977825 2.501346 4.709181 4.528916 1.776881 37 H 9.046514 2.479605 4.851086 4.872572 1.774779 38 H 8.665185 4.031347 2.576301 3.456812 3.466749 39 H 10.502250 4.295422 4.522920 4.588253 3.513573 40 H 13.924714 4.494542 6.144290 4.650697 6.459355 41 H 12.983647 5.783862 6.599161 6.128377 5.545082 42 H 11.792621 4.882377 3.599915 2.548110 6.809101 43 H 6.634998 5.148502 4.651642 5.359020 5.913453 44 H 10.980202 6.955819 4.759438 5.185035 7.100562 45 H 4.581347 6.839248 5.922705 7.076372 6.672781 46 H 4.599591 5.561341 4.410268 5.947868 3.816394 47 H 2.671897 8.952393 7.699430 9.110321 8.166708 48 H 2.673968 8.040451 6.629366 8.288236 6.075428 36 37 38 39 40 36 H 0.000000 37 H 1.773474 0.000000 38 H 3.974373 4.806934 0.000000 39 H 3.123738 4.672979 2.432106 0.000000 40 H 4.965840 6.161546 6.055287 4.949662 0.000000 41 H 4.493055 6.262516 4.787129 2.503037 4.297207 42 H 6.381828 7.157019 4.505454 5.340109 4.599819 43 H 6.816552 5.600294 6.638935 8.324361 9.343988 44 H 7.239624 8.323341 3.671919 4.674576 7.089161 45 H 7.984619 6.712496 7.449248 9.297371 11.183621 46 H 5.520705 4.943831 4.306932 5.971126 9.459615 47 H 9.716827 8.514009 8.798935 10.730825 13.281692 48 H 7.836200 7.218615 6.379947 8.038655 11.889470 41 42 43 44 45 41 H 0.000000 42 H 6.205909 0.000000 43 H 10.467577 7.598881 0.000000 44 H 5.799834 4.162423 9.278580 0.000000 45 H 11.645783 9.237533 2.267125 10.104642 0.000000 46 H 8.447097 7.917781 4.784057 7.348187 4.294008 47 H 13.187895 11.116647 4.712953 11.256018 2.456184 48 H 10.487608 10.070750 6.339616 8.881883 4.957086 46 47 48 46 H 0.000000 47 H 4.956765 0.000000 48 H 2.484196 4.301228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2756641 0.0627921 0.0598023 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.9775187152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000608 0.000061 -0.001147 Rot= 1.000000 -0.000050 0.000011 -0.000027 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1621 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2280 79. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196356 A.U. after 9 cycles NFock= 9 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 -0.000005060 0.000010940 -0.000040277 2 9 0.000006417 -0.000003943 -0.000000392 3 9 0.000023103 0.000010243 0.000010448 4 8 0.000035617 0.000025151 -0.000001460 5 7 -0.000024883 -0.000045147 0.000050027 6 7 -0.000021026 -0.000041151 0.000044946 7 7 -0.000136542 0.000046012 -0.000016501 8 7 0.000144411 -0.000105429 -0.000048317 9 7 -0.000015578 -0.000007585 0.000012397 10 6 -0.000001207 0.000020434 0.000002942 11 6 -0.000010231 -0.000014887 -0.000008052 12 6 0.000040513 -0.000000337 0.000048559 13 6 -0.000029192 0.000017618 -0.000003467 14 6 -0.000003885 -0.000055786 -0.000038170 15 6 -0.000037814 0.000059151 0.000021689 16 6 -0.000018053 -0.000010764 0.000021715 17 6 -0.000010679 0.000017709 -0.000008995 18 6 -0.000018332 0.000007547 0.000026831 19 6 0.000031653 0.000008497 0.000021183 20 6 -0.000004406 -0.000007043 0.000009795 21 6 -0.000024562 -0.000103100 0.000136588 22 6 0.000044209 -0.000000560 0.000003175 23 6 -0.000028557 -0.000010982 -0.000038990 24 6 0.000029223 -0.000019793 0.000027075 25 6 0.000038417 0.000176842 -0.000137941 26 6 0.000028768 0.000017130 -0.000006091 27 6 0.000014862 0.000020420 -0.000074424 28 6 -0.000044551 -0.000024307 0.000038736 29 6 -0.000017664 -0.000010624 0.000021529 30 6 0.000010763 0.000011190 -0.000031099 31 6 0.000003840 0.000011088 -0.000014100 32 1 -0.000004122 -0.000005521 0.000009153 33 1 0.000008429 0.000001072 0.000015589 34 1 -0.000015693 -0.000008275 -0.000012447 35 1 0.000004155 0.000004150 0.000003175 36 1 0.000022883 -0.000013060 0.000000348 37 1 0.000000458 0.000001654 -0.000011695 38 1 -0.000026593 0.000014930 -0.000043020 39 1 0.000005110 0.000009352 0.000007230 40 1 -0.000005215 -0.000002861 0.000000682 41 1 -0.000003727 0.000001160 -0.000005485 42 1 -0.000011787 -0.000011808 0.000012341 43 1 0.000016033 -0.000008371 0.000001622 44 1 0.000002760 0.000009275 -0.000019537 45 1 0.000000007 0.000000931 0.000012796 46 1 0.000004688 0.000004283 0.000005324 47 1 0.000006164 -0.000001418 0.000008215 48 1 -0.000003123 0.000005974 -0.000013650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176842 RMS 0.000037111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174258 RMS 0.000027861 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= -2.18D-06 DEPred=-3.51D-06 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 4.2426D-01 7.2739D-02 Trust test= 6.22D-01 RLast= 2.42D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00365 0.00426 0.00676 0.00714 0.00843 Eigenvalues --- 0.00964 0.01159 0.01278 0.01482 0.01689 Eigenvalues --- 0.01697 0.01701 0.01717 0.01794 0.01839 Eigenvalues --- 0.01984 0.02072 0.02077 0.02138 0.02145 Eigenvalues --- 0.02172 0.02181 0.02182 0.02184 0.02194 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02271 0.02282 0.02363 0.02459 0.02504 Eigenvalues --- 0.02555 0.02572 0.02785 0.03866 0.04810 Eigenvalues --- 0.04895 0.05269 0.05530 0.05619 0.05699 Eigenvalues --- 0.05851 0.06615 0.07492 0.09242 0.12764 Eigenvalues --- 0.14006 0.15899 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16028 0.16213 0.16867 Eigenvalues --- 0.17396 0.18891 0.19244 0.21781 0.22207 Eigenvalues --- 0.22472 0.22825 0.23307 0.23631 0.23692 Eigenvalues --- 0.24260 0.24541 0.24550 0.24841 0.24981 Eigenvalues --- 0.24999 0.25000 0.25000 0.25106 0.26084 Eigenvalues --- 0.26406 0.27475 0.29018 0.29488 0.29539 Eigenvalues --- 0.30207 0.31629 0.32885 0.33262 0.34330 Eigenvalues --- 0.34442 0.34457 0.34513 0.34750 0.35044 Eigenvalues --- 0.35305 0.35396 0.35408 0.35461 0.35489 Eigenvalues --- 0.35517 0.35605 0.35810 0.35828 0.35915 Eigenvalues --- 0.36115 0.39584 0.41026 0.41675 0.42379 Eigenvalues --- 0.42888 0.43099 0.44785 0.45337 0.46047 Eigenvalues --- 0.46701 0.46744 0.47298 0.47510 0.47630 Eigenvalues --- 0.47852 0.48132 0.48373 0.49301 0.52061 Eigenvalues --- 0.52840 0.53624 0.55398 0.56786 0.60434 Eigenvalues --- 0.62652 0.64922 1.26290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.50371952D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05172 0.28507 -0.08014 -0.16169 -0.05040 RFO-DIIS coefs: -0.04457 Iteration 1 RMS(Cart)= 0.00404951 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30482 -0.00001 -0.00025 0.00011 -0.00014 3.30469 R2 3.23523 0.00003 -0.00014 0.00025 0.00011 3.23534 R3 2.55485 0.00000 -0.00015 0.00014 -0.00001 2.55485 R4 2.52794 -0.00003 0.00024 -0.00026 -0.00002 2.52792 R5 2.65026 0.00005 0.00007 0.00004 0.00011 2.65037 R6 1.84486 0.00002 0.00000 0.00005 0.00005 1.84491 R7 2.54926 0.00013 -0.00016 0.00031 0.00015 2.54941 R8 2.73455 -0.00001 0.00014 -0.00009 0.00006 2.73460 R9 2.53611 -0.00005 -0.00006 -0.00002 -0.00008 2.53603 R10 2.45077 -0.00003 0.00014 -0.00019 -0.00005 2.45072 R11 2.59980 0.00002 -0.00009 0.00002 -0.00007 2.59974 R12 2.50033 -0.00004 0.00002 -0.00005 -0.00002 2.50031 R13 2.49780 0.00007 0.00004 0.00001 0.00005 2.49785 R14 2.55496 0.00001 -0.00002 -0.00005 -0.00007 2.55489 R15 2.19630 -0.00002 0.00002 -0.00005 -0.00004 2.19627 R16 2.94829 0.00005 -0.00050 0.00053 0.00003 2.94832 R17 2.92094 -0.00001 -0.00012 0.00007 -0.00006 2.92089 R18 2.89757 0.00002 -0.00004 -0.00005 -0.00009 2.89748 R19 2.89022 0.00007 -0.00009 0.00018 0.00009 2.89031 R20 2.84230 0.00002 -0.00006 0.00010 0.00004 2.84234 R21 2.06896 0.00001 0.00002 0.00007 0.00009 2.06905 R22 2.06582 0.00001 0.00001 0.00001 0.00003 2.06584 R23 2.06003 -0.00000 -0.00001 0.00006 0.00005 2.06008 R24 2.63541 0.00001 0.00010 -0.00011 -0.00001 2.63539 R25 2.63834 0.00001 -0.00010 0.00000 -0.00009 2.63825 R26 2.06149 0.00000 0.00003 -0.00005 -0.00003 2.06146 R27 2.06561 -0.00002 0.00001 -0.00000 0.00000 2.06561 R28 2.06565 -0.00000 0.00002 -0.00001 0.00001 2.06566 R29 2.61619 -0.00002 0.00006 -0.00008 -0.00002 2.61618 R30 2.62825 0.00001 0.00007 -0.00002 0.00005 2.62830 R31 2.04892 0.00000 -0.00000 0.00001 0.00001 2.04893 R32 2.59410 -0.00002 0.00008 -0.00008 0.00000 2.59410 R33 2.77710 0.00002 -0.00005 0.00007 0.00002 2.77712 R34 2.62048 0.00003 -0.00009 0.00011 0.00002 2.62050 R35 2.04725 0.00000 -0.00002 0.00001 -0.00001 2.04723 R36 2.61879 -0.00000 -0.00008 0.00003 -0.00005 2.61874 R37 2.04859 0.00001 -0.00004 0.00002 -0.00001 2.04858 R38 2.04326 0.00002 -0.00004 0.00009 0.00005 2.04331 R39 2.04198 0.00001 -0.00003 0.00003 -0.00000 2.04198 R40 2.64952 0.00000 0.00003 -0.00009 -0.00005 2.64947 R41 2.64889 0.00005 -0.00016 0.00012 -0.00005 2.64884 R42 2.04332 0.00002 -0.00004 0.00009 0.00005 2.04337 R43 2.61640 -0.00004 0.00006 -0.00011 -0.00004 2.61636 R44 2.05069 0.00001 -0.00003 0.00008 0.00005 2.05074 R45 2.61811 -0.00003 0.00010 -0.00008 0.00002 2.61813 R46 2.04919 -0.00001 0.00002 -0.00000 0.00002 2.04921 R47 2.64903 0.00004 -0.00007 0.00006 -0.00001 2.64902 R48 2.04994 0.00001 -0.00003 0.00005 0.00002 2.04996 R49 2.64715 0.00000 -0.00003 -0.00003 -0.00006 2.64709 R50 2.05011 0.00001 -0.00005 0.00006 0.00002 2.05013 R51 2.70064 -0.00001 0.00004 0.00003 0.00007 2.70071 A1 1.56204 0.00004 -0.00002 0.00010 0.00008 1.56213 A2 1.87229 0.00004 -0.00046 0.00060 0.00014 1.87243 A3 2.09628 0.00004 -0.00003 0.00023 0.00019 2.09647 A4 1.91008 -0.00001 0.00010 -0.00020 -0.00009 1.90998 A5 2.27576 -0.00003 -0.00008 0.00000 -0.00008 2.27568 A6 1.95724 0.00004 -0.00020 0.00032 0.00012 1.95736 A7 1.79191 0.00010 -0.00041 0.00075 0.00034 1.79226 A8 1.78975 0.00017 -0.00059 0.00107 0.00047 1.79022 A9 1.87350 0.00003 -0.00034 0.00052 0.00017 1.87367 A10 1.90503 0.00001 -0.00030 0.00037 0.00007 1.90510 A11 1.93229 -0.00001 0.00003 0.00012 0.00015 1.93244 A12 1.91968 -0.00006 0.00001 -0.00013 -0.00012 1.91956 A13 1.90674 0.00002 0.00037 -0.00043 -0.00007 1.90668 A14 1.92592 0.00000 0.00022 -0.00042 -0.00020 1.92572 A15 1.93908 0.00006 0.00009 0.00004 0.00013 1.93921 A16 1.96763 -0.00004 -0.00021 0.00014 -0.00007 1.96757 A17 1.85594 -0.00001 0.00013 -0.00011 0.00002 1.85596 A18 1.91887 -0.00000 -0.00003 0.00011 0.00008 1.91894 A19 1.90453 -0.00001 -0.00001 0.00004 0.00003 1.90456 A20 1.87477 -0.00000 0.00004 -0.00025 -0.00021 1.87456 A21 1.94463 -0.00001 -0.00016 0.00024 0.00008 1.94471 A22 1.89425 0.00001 0.00002 0.00013 0.00015 1.89440 A23 1.87858 -0.00000 0.00000 -0.00013 -0.00013 1.87845 A24 1.89289 -0.00000 0.00007 -0.00014 -0.00007 1.89282 A25 1.94509 -0.00000 0.00015 -0.00024 -0.00010 1.94499 A26 1.90761 0.00000 -0.00008 0.00015 0.00007 1.90768 A27 2.14891 -0.00003 0.00003 -0.00025 -0.00023 2.14868 A28 2.10466 0.00002 -0.00002 0.00016 0.00014 2.10479 A29 2.02960 0.00001 -0.00000 0.00009 0.00009 2.02969 A30 1.92067 -0.00001 0.00023 -0.00042 -0.00020 1.92047 A31 1.93090 0.00002 -0.00002 0.00011 0.00009 1.93100 A32 1.92119 0.00001 -0.00003 0.00011 0.00007 1.92126 A33 1.90064 -0.00000 -0.00007 0.00009 0.00003 1.90067 A34 1.89731 -0.00000 -0.00009 0.00010 0.00001 1.89731 A35 1.89249 -0.00002 -0.00002 0.00002 0.00000 1.89249 A36 1.98259 -0.00004 0.00016 -0.00025 -0.00009 1.98251 A37 2.11051 0.00002 -0.00019 0.00027 0.00008 2.11059 A38 2.18986 0.00002 0.00003 -0.00004 -0.00000 2.18986 A39 2.08236 -0.00000 0.00007 -0.00015 -0.00008 2.08228 A40 2.04237 0.00001 -0.00004 0.00018 0.00014 2.04252 A41 2.15845 -0.00001 -0.00004 -0.00003 -0.00006 2.15839 A42 2.13366 -0.00001 0.00003 -0.00008 -0.00005 2.13361 A43 2.05310 -0.00001 0.00024 -0.00028 -0.00004 2.05306 A44 2.09639 0.00001 -0.00027 0.00036 0.00009 2.09648 A45 2.00026 0.00000 0.00006 -0.00007 -0.00001 2.00025 A46 2.07478 0.00001 -0.00005 -0.00003 -0.00008 2.07470 A47 2.20813 -0.00001 -0.00002 0.00011 0.00009 2.20821 A48 2.04915 0.00000 -0.00004 0.00006 0.00002 2.04917 A49 2.11131 0.00000 -0.00003 0.00004 0.00001 2.11132 A50 2.12272 -0.00001 0.00007 -0.00010 -0.00003 2.12269 A51 2.06782 -0.00000 -0.00007 0.00007 0.00001 2.06783 A52 2.12247 0.00000 -0.00009 0.00009 0.00000 2.12248 A53 2.09289 -0.00000 0.00016 -0.00017 -0.00001 2.09288 A54 1.92863 -0.00010 0.00029 -0.00051 -0.00022 1.92841 A55 2.14357 0.00005 0.00000 0.00020 0.00021 2.14378 A56 2.21096 0.00005 -0.00030 0.00031 0.00001 2.21097 A57 1.92261 -0.00003 -0.00000 -0.00011 -0.00011 1.92251 A58 2.10823 0.00003 -0.00014 0.00023 0.00008 2.10831 A59 2.25233 0.00001 0.00014 -0.00012 0.00002 2.25236 A60 2.06955 -0.00000 -0.00006 0.00003 -0.00003 2.06952 A61 2.08596 0.00000 -0.00004 0.00008 0.00004 2.08599 A62 2.12767 0.00000 0.00011 -0.00011 -0.00000 2.12767 A63 2.12673 -0.00002 0.00009 0.00001 0.00010 2.12683 A64 2.08306 0.00001 -0.00001 -0.00007 -0.00007 2.08298 A65 2.07340 0.00001 -0.00008 0.00006 -0.00003 2.07337 A66 2.00435 -0.00017 0.00061 -0.00111 -0.00050 2.00385 A67 2.12242 0.00007 -0.00027 0.00052 0.00025 2.12266 A68 2.15640 0.00009 -0.00033 0.00059 0.00026 2.15666 A69 2.10936 -0.00001 0.00005 -0.00004 0.00001 2.10937 A70 2.10002 0.00000 0.00003 -0.00005 -0.00002 2.10001 A71 2.07377 0.00000 -0.00008 0.00008 0.00001 2.07378 A72 2.10868 -0.00001 0.00009 -0.00011 -0.00003 2.10866 A73 2.07137 0.00000 0.00010 -0.00016 -0.00006 2.07130 A74 2.10313 0.00000 -0.00018 0.00027 0.00009 2.10322 A75 2.09172 0.00000 -0.00001 0.00009 0.00008 2.09180 A76 2.10091 -0.00001 -0.00004 0.00006 0.00002 2.10093 A77 2.09055 0.00000 0.00005 -0.00016 -0.00010 2.09044 A78 2.09220 -0.00000 -0.00003 0.00013 0.00010 2.09230 A79 2.10073 -0.00000 -0.00004 0.00002 -0.00001 2.10071 A80 2.09025 0.00001 0.00007 -0.00015 -0.00008 2.09017 A81 2.09099 0.00000 -0.00001 -0.00013 -0.00013 2.09086 A82 2.09465 0.00000 0.00003 0.00004 0.00007 2.09472 A83 2.09754 -0.00001 -0.00003 0.00009 0.00006 2.09760 A84 3.14072 -0.00001 -0.00002 -0.00046 -0.00048 3.14024 A85 3.14109 0.00000 -0.00001 0.00016 0.00015 3.14125 D1 0.00632 0.00000 0.00000 0.00007 0.00007 0.00640 D2 3.12656 -0.00001 0.00033 -0.00054 -0.00021 3.12635 D3 -0.00469 0.00000 -0.00015 0.00026 0.00010 -0.00459 D4 3.13137 0.00001 -0.00014 0.00036 0.00022 3.13159 D5 -2.79124 0.00000 -0.00057 -0.00122 -0.00179 -2.79303 D6 -0.71115 -0.00004 -0.00092 -0.00087 -0.00179 -0.71294 D7 1.41214 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0.00011 -0.00002 3.13999 D26 0.00910 0.00001 0.00018 -0.00013 0.00005 0.00915 D27 -3.13985 -0.00001 -0.00012 -0.00002 -0.00014 -3.13998 D28 -0.00842 0.00001 0.00008 0.00016 0.00024 -0.00818 D29 3.13913 -0.00001 -0.00009 -0.00007 -0.00017 3.13896 D30 -0.90884 0.00001 0.00309 0.00020 0.00329 -0.90555 D31 1.25407 0.00003 0.00296 0.00048 0.00345 1.25752 D32 -2.97916 -0.00001 0.00298 0.00019 0.00317 -2.97599 D33 -2.97951 0.00001 0.00364 -0.00047 0.00317 -2.97634 D34 -0.81659 0.00003 0.00351 -0.00019 0.00332 -0.81327 D35 1.23336 -0.00001 0.00353 -0.00048 0.00305 1.23641 D36 1.18729 0.00003 0.00313 0.00040 0.00353 1.19083 D37 -2.93298 0.00004 0.00300 0.00068 0.00369 -2.92929 D38 -0.88302 0.00001 0.00302 0.00039 0.00341 -0.87961 D39 1.17184 0.00000 0.00008 -0.00004 0.00004 1.17188 D40 -0.91201 -0.00000 0.00011 -0.00026 -0.00015 -0.91215 D41 -3.01265 -0.00001 0.00008 -0.00021 -0.00013 -3.01278 D42 -3.06017 0.00001 -0.00050 0.00073 0.00023 -3.05994 D43 1.13917 0.00001 -0.00047 0.00051 0.00004 1.13921 D44 -0.96147 0.00000 -0.00051 0.00057 0.00006 -0.96142 D45 -0.95530 0.00001 0.00010 -0.00016 -0.00006 -0.95536 D46 -3.03915 0.00000 0.00013 -0.00038 -0.00025 -3.03940 D47 1.14339 -0.00000 0.00009 -0.00033 -0.00023 1.14316 D48 -3.08441 0.00000 -0.00139 0.00025 -0.00114 -3.08554 D49 0.06411 -0.00000 -0.00113 -0.00002 -0.00115 0.06296 D50 1.13915 -0.00004 -0.00121 -0.00019 -0.00140 1.13775 D51 -1.99553 -0.00005 -0.00095 -0.00046 -0.00141 -1.99693 D52 -0.97345 0.00001 -0.00160 0.00051 -0.00108 -0.97453 D53 2.17506 0.00001 -0.00134 0.00025 -0.00109 2.17397 D54 1.12418 -0.00001 -0.00054 0.00047 -0.00007 1.12411 D55 -0.97694 -0.00001 -0.00059 0.00056 -0.00003 -0.97697 D56 -3.06822 -0.00001 -0.00053 0.00039 -0.00014 -3.06836 D57 -1.06624 0.00000 -0.00031 0.00018 -0.00013 -1.06637 D58 3.11583 -0.00000 -0.00036 0.00026 -0.00010 3.11573 D59 1.02454 -0.00000 -0.00030 0.00010 -0.00020 1.02434 D60 -3.11819 0.00001 -0.00034 0.00039 0.00006 -3.11813 D61 1.06388 0.00001 -0.00038 0.00048 0.00009 1.06397 D62 -1.02741 0.00000 -0.00033 0.00031 -0.00002 -1.02742 D63 1.93264 -0.00003 -0.00070 -0.00028 -0.00098 1.93167 D64 -1.23299 -0.00005 -0.00033 -0.00096 -0.00130 -1.23428 D65 -2.17651 0.00002 -0.00076 -0.00003 -0.00080 -2.17731 D66 0.94104 0.00000 -0.00039 -0.00072 -0.00111 0.93993 D67 -0.10616 0.00001 -0.00077 -0.00007 -0.00083 -0.10700 D68 3.01139 -0.00001 -0.00040 -0.00076 -0.00115 3.01024 D69 0.00151 -0.00000 -0.00027 0.00016 -0.00010 0.00141 D70 -3.13979 -0.00000 0.00002 -0.00008 -0.00006 -3.13985 D71 3.13646 -0.00000 -0.00052 0.00042 -0.00009 3.13636 D72 -0.00484 0.00000 -0.00023 0.00018 -0.00005 -0.00489 D73 3.13903 -0.00000 0.00007 -0.00012 -0.00005 3.13898 D74 0.00626 -0.00000 0.00011 -0.00014 -0.00003 0.00623 D75 0.00390 -0.00000 0.00031 -0.00037 -0.00006 0.00384 D76 -3.12887 -0.00001 0.00035 -0.00039 -0.00003 -3.12891 D77 -3.13915 0.00000 0.00029 -0.00015 0.00014 -3.13901 D78 0.00271 0.00000 0.00021 -0.00013 0.00008 0.00279 D79 0.00216 0.00000 0.00001 0.00009 0.00009 0.00225 D80 -3.13916 0.00000 -0.00007 0.00010 0.00003 -3.13913 D81 -0.00041 0.00000 -0.00017 0.00028 0.00011 -0.00030 D82 -3.14121 0.00000 -0.00005 0.00003 -0.00002 -3.14123 D83 3.13215 0.00000 -0.00021 0.00030 0.00008 3.13224 D84 -0.00866 0.00000 -0.00009 0.00004 -0.00005 -0.00870 D85 0.00245 -0.00000 0.00027 -0.00053 -0.00026 0.00220 D86 -3.13302 -0.00001 0.00026 -0.00065 -0.00039 -3.13340 D87 3.13765 0.00000 0.00004 0.00011 0.00015 3.13780 D88 0.00218 -0.00000 0.00003 -0.00001 0.00002 0.00220 D89 -3.02843 -0.00001 -0.00069 -0.00041 -0.00109 -3.02953 D90 0.11383 -0.00001 -0.00077 -0.00023 -0.00100 0.11283 D91 0.11980 -0.00002 -0.00045 -0.00107 -0.00151 0.11829 D92 -3.02112 -0.00001 -0.00053 -0.00089 -0.00142 -3.02253 D93 3.14136 0.00000 -0.00008 0.00020 0.00012 3.14149 D94 0.00169 -0.00000 0.00015 -0.00019 -0.00004 0.00166 D95 -0.00050 0.00000 -0.00000 0.00019 0.00019 -0.00031 D96 -3.14017 -0.00000 0.00023 -0.00020 0.00002 -3.14015 D97 3.14100 -0.00001 0.00016 -0.00038 -0.00022 3.14078 D98 -0.00253 0.00000 -0.00007 0.00001 -0.00006 -0.00259 D99 -0.00136 -0.00000 0.00004 -0.00013 -0.00010 -0.00146 D100 3.13829 0.00000 -0.00019 0.00026 0.00007 3.13836 D101 -3.13537 -0.00000 -0.00010 0.00008 -0.00002 -3.13539 D102 0.01531 -0.00000 -0.00014 0.00006 -0.00008 0.01524 D103 0.00555 -0.00000 -0.00002 -0.00010 -0.00012 0.00544 D104 -3.12695 -0.00000 -0.00006 -0.00012 -0.00017 -3.12712 D105 3.13635 0.00000 0.00009 -0.00009 0.00000 3.13635 D106 -0.00332 0.00000 0.00010 -0.00007 0.00003 -0.00329 D107 -0.00459 0.00000 0.00001 0.00008 0.00009 -0.00450 D108 3.13892 0.00000 0.00002 0.00010 0.00012 3.13904 D109 -0.00274 0.00000 0.00000 0.00006 0.00006 -0.00268 D110 -3.14002 -0.00000 0.00001 -0.00000 0.00000 -3.14001 D111 3.12989 0.00000 0.00004 0.00008 0.00012 3.13001 D112 -0.00738 0.00000 0.00004 0.00001 0.00006 -0.00732 D113 0.00083 -0.00000 0.00001 -0.00003 -0.00002 0.00081 D114 -3.13956 -0.00000 -0.00002 0.00001 -0.00001 -3.13958 D115 3.14047 -0.00000 0.00000 -0.00005 -0.00005 3.14042 D116 0.00008 -0.00000 -0.00003 -0.00001 -0.00004 0.00003 D117 -0.00111 0.00000 0.00002 -0.00000 0.00002 -0.00109 D118 -3.14083 -0.00000 0.00005 -0.00008 -0.00004 -3.14087 D119 3.13619 0.00000 0.00001 0.00006 0.00008 3.13627 D120 -0.00353 0.00000 0.00004 -0.00002 0.00002 -0.00351 D121 0.00206 -0.00000 -0.00002 -0.00002 -0.00004 0.00202 D122 -3.14141 0.00000 -0.00005 0.00007 0.00001 -3.14140 D123 -3.14072 -0.00000 0.00001 -0.00005 -0.00004 -3.14077 D124 -0.00100 0.00000 -0.00002 0.00003 0.00001 -0.00100 Item Value Threshold Converged? Maximum Force 0.000174 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.017527 0.000006 NO RMS Displacement 0.004050 0.000004 NO Predicted change in Energy=-7.469001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741625 -1.723222 2.572602 2 9 0 -3.561691 -1.078182 1.752405 3 9 0 -7.003948 -1.085557 -1.411819 4 8 0 -0.861111 0.259640 -1.268343 5 7 0 -2.105105 2.032918 0.710231 6 7 0 1.542623 -1.031938 0.241141 7 7 0 -1.798094 2.730882 -0.402710 8 7 0 -3.486829 3.730219 0.706035 9 7 0 8.623369 0.983392 -1.665505 10 6 0 -1.548144 -0.220420 -0.143808 11 6 0 -0.888901 -1.575319 0.260941 12 6 0 -1.409328 0.799760 1.009036 13 6 0 -3.027332 -0.456101 -0.471536 14 6 0 -0.802359 -2.524772 -0.935045 15 6 0 0.472540 -1.398645 0.875421 16 6 0 -3.961205 -0.870753 0.477582 17 6 0 -3.506512 -0.267148 -1.769140 18 6 0 2.642015 -0.978360 1.066417 19 6 0 -5.298607 -1.088883 0.194039 20 6 0 -4.840225 -0.473844 -2.105158 21 6 0 -3.114903 2.639381 1.353265 22 6 0 2.393571 -1.320520 2.372408 23 6 0 -5.716355 -0.881521 -1.111891 24 6 0 3.934770 -0.568206 0.500518 25 6 0 -2.656394 3.736951 -0.360831 26 6 0 5.119412 -0.618193 1.248737 27 6 0 3.991362 -0.112395 -0.823800 28 6 0 6.325128 -0.219742 0.697036 29 6 0 5.192758 0.287669 -1.386008 30 6 0 6.369231 0.237579 -0.627334 31 6 0 7.612027 0.648915 -1.200691 32 1 0 -1.537679 -2.017738 1.023929 33 1 0 -0.348260 1.023894 1.146797 34 1 0 -1.818519 0.407083 1.940054 35 1 0 -0.139695 -2.108835 -1.695235 36 1 0 -1.790779 -2.681895 -1.374530 37 1 0 -0.407372 -3.493297 -0.617532 38 1 0 -1.038371 1.217755 -1.329352 39 1 0 -2.796305 0.043590 -2.527189 40 1 0 -5.987296 -1.408900 0.966661 41 1 0 -5.201144 -0.324298 -3.116376 42 1 0 -3.534244 2.260791 2.275204 43 1 0 3.076062 -1.351905 3.209573 44 1 0 -2.673899 4.499468 -1.127300 45 1 0 5.106337 -0.979616 2.271906 46 1 0 3.074358 -0.076789 -1.401508 47 1 0 7.237258 -0.263058 1.282625 48 1 0 5.227757 0.640981 -2.411150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428016 0.000000 3 F 8.733621 4.675628 0.000000 4 O 4.610137 4.267062 6.290039 0.000000 5 N 5.067631 3.589806 6.182769 2.933733 0.000000 6 N 2.560309 5.323541 8.705116 3.118438 4.787412 7 N 5.928043 4.718449 6.533332 2.781060 1.349091 8 N 7.148700 4.921505 6.328280 4.778858 2.188609 9 N 9.349289 12.822164 15.765721 9.520342 11.038378 10 C 3.857504 2.895816 5.667638 1.402516 2.473281 11 C 2.832713 3.100874 6.358600 2.388840 3.834108 12 C 3.665620 2.951598 6.380810 2.403898 1.447090 13 C 5.007735 2.370324 4.134468 2.416547 2.905561 14 C 3.915349 4.114477 6.384228 2.804904 5.017630 15 C 1.748765 4.140872 7.824792 3.020639 4.295017 16 C 5.218469 1.351966 3.588072 3.733179 3.454060 17 C 6.246403 3.614153 3.609644 2.743438 3.660809 18 C 2.536709 6.242316 9.959807 4.388125 5.632922 19 C 6.522603 2.333559 2.342430 4.862968 4.495614 20 C 7.389143 4.108609 2.353000 4.131781 4.657376 21 C 5.949109 3.765529 6.053555 4.197092 1.342007 22 C 1.712067 5.992352 10.133555 5.132731 5.852048 23 C 7.482610 3.589629 1.337716 4.990002 4.985499 24 C 3.977910 7.617363 11.116665 5.178288 6.579507 25 C 7.068595 5.335806 6.577415 4.017251 2.086820 26 C 4.705181 8.707860 12.420662 6.547743 7.714404 27 C 4.969014 8.038544 11.053943 4.886975 6.642480 28 C 6.078957 9.979976 13.522618 7.465558 8.726024 29 C 6.287040 9.399764 12.273796 6.055077 7.790951 30 C 6.764191 10.296484 13.461353 7.258734 8.765084 31 C 8.189457 11.685701 14.720044 8.482345 9.999487 32 H 2.771345 2.347354 6.056561 3.301318 4.102217 33 H 3.281374 3.887367 7.436026 2.584570 2.072493 34 H 3.390082 2.297797 6.352299 3.351445 2.058624 35 H 4.374912 4.965735 6.945890 2.512439 5.177182 36 H 4.786646 3.935193 5.452230 3.086776 5.164735 37 H 3.824959 4.625918 7.067031 3.835879 5.931635 38 H 5.200286 4.597357 6.395323 0.976282 2.441784 39 H 6.453405 4.489890 4.497031 2.318695 3.862132 40 H 6.925042 2.571055 2.606780 5.835841 5.194542 41 H 8.344936 5.192415 2.595213 4.753114 5.457549 42 H 5.851825 3.379764 6.068857 4.868981 2.131550 43 H 2.448102 6.801326 11.092106 6.176580 6.674446 44 H 8.004808 6.339641 7.072678 4.613268 3.127925 45 H 4.437802 8.684141 12.658596 7.048372 7.969886 46 H 4.893459 7.415329 10.128671 3.952067 5.978055 47 H 6.781546 10.839853 14.517179 8.506716 9.637370 48 H 7.110037 9.876492 12.393313 6.206910 8.090202 6 7 8 9 10 6 N 0.000000 7 N 5.072844 0.000000 8 N 6.941877 2.253844 0.000000 9 N 7.604855 10.642146 12.642237 0.000000 10 C 3.218632 2.973161 4.481995 10.354922 0.000000 11 C 2.491579 4.450891 5.924194 10.037006 1.560184 12 C 3.557920 2.423509 3.604915 10.384696 1.545666 13 C 4.660900 3.416522 4.372995 11.799853 1.533280 14 C 3.018428 5.375571 7.001745 10.083905 2.547997 15 C 1.296867 4.882867 6.481554 8.863770 2.551511 16 C 5.511262 4.292520 4.631000 12.899697 2.575252 17 C 5.488161 3.711335 4.701682 12.194614 2.545407 18 C 1.375722 5.969202 7.737139 6.862104 4.426799 19 C 6.841630 5.215391 5.173822 14.197664 3.864498 20 C 6.823295 4.735310 5.235326 13.549362 3.840432 21 C 6.033901 2.196772 1.321803 12.232838 3.588095 22 C 2.312939 6.456406 7.928799 7.773232 4.804027 23 C 7.385533 5.376352 5.435420 14.471078 4.329922 24 C 2.450446 6.675741 8.578975 5.392780 5.531587 25 C 6.382508 1.323105 1.351987 11.684062 4.115349 26 C 3.738964 7.861009 9.657670 4.830693 6.823028 27 C 2.824178 6.463694 8.545725 4.833706 5.582131 28 C 4.872356 8.712196 10.577182 3.508710 7.918045 29 C 4.208618 7.470487 9.568857 3.511587 6.873207 30 C 5.065773 8.542377 10.541267 2.591366 7.945337 31 C 6.460790 9.670664 11.675386 1.162214 9.261829 32 H 3.327585 4.965128 6.077767 10.930999 2.143378 33 H 2.936341 2.723380 4.167623 9.402171 2.157243 34 H 4.031670 3.299848 3.917817 11.061881 2.193021 35 H 2.781988 5.276719 7.145904 9.292688 2.820774 36 H 4.055161 5.499331 6.951297 11.044161 2.762681 37 H 3.255470 6.381274 7.963295 10.133769 3.498214 38 H 3.766842 1.930129 4.055887 9.670427 1.932286 39 H 5.258014 3.568105 4.951948 11.490635 2.703352 40 H 7.574177 6.046683 5.721084 15.037383 4.727758 41 H 7.566510 5.317787 5.829992 13.961814 4.710771 42 H 6.383890 3.225899 2.150293 12.844007 3.994073 43 H 3.356397 7.312669 8.669903 7.745490 5.823118 44 H 7.088593 2.102371 2.147956 11.844017 4.950952 45 H 4.102048 8.282061 9.923557 5.632595 7.119984 46 H 2.440659 5.711515 7.873006 5.655546 4.792699 47 H 5.839925 9.666520 11.457956 3.488038 8.900551 48 H 4.838751 7.600269 9.757265 3.493339 7.196922 11 12 13 14 15 11 C 0.000000 12 C 2.543912 0.000000 13 C 2.522312 2.527294 0.000000 14 C 1.529488 3.898765 3.073230 0.000000 15 C 1.504101 2.896940 3.866754 2.484213 0.000000 16 C 3.159493 3.095986 1.394589 3.835310 4.482749 17 C 3.561521 3.640705 1.396100 3.620087 4.909873 18 C 3.670493 4.424746 5.897419 4.273283 2.218049 19 C 4.436959 4.399737 2.449918 4.853129 5.819483 20 C 4.735466 4.805344 2.440414 4.677589 6.161541 21 C 4.889985 2.532131 3.594382 6.103499 5.422522 22 C 3.911244 4.562500 6.182347 4.754306 2.436684 23 C 5.066590 5.086798 2.796763 5.184487 6.520679 24 C 4.933505 5.539792 7.030527 5.322535 3.580114 25 C 5.633013 3.472578 4.210883 6.555634 6.139454 26 C 6.163737 6.685244 8.327968 6.593278 4.726721 27 C 5.209009 5.775705 7.035928 5.367653 4.113867 28 C 7.353230 7.807595 9.428146 7.666676 5.972807 29 C 6.570369 7.041734 8.304176 6.637366 5.498925 30 C 7.533665 7.968672 9.423420 7.691356 6.301306 31 C 8.907826 9.289267 10.721412 8.996929 7.712005 32 H 1.094896 2.820458 2.625679 2.152988 2.108627 33 H 2.798739 1.093197 3.462198 4.139239 2.572169 34 H 2.759262 1.090150 2.832327 4.230194 3.105326 35 H 2.161614 4.169529 3.545055 1.090878 2.736325 36 H 2.170866 4.236604 2.701596 1.093074 3.439713 37 H 2.163845 4.698933 4.013734 1.093101 2.718587 38 H 3.217551 2.404244 2.737445 3.770634 3.740244 39 H 3.746028 3.873033 2.128091 3.620390 4.933877 40 H 5.149695 5.083086 3.426021 5.634290 6.460488 41 H 5.618431 5.714928 3.426078 5.380483 7.019926 42 H 5.076498 2.872815 3.896542 6.377343 5.604033 43 H 4.946239 5.439738 7.183624 5.796173 3.496967 44 H 6.482012 4.455437 5.011248 7.271834 6.978447 45 H 6.351513 6.871310 8.599832 6.898169 4.857760 46 H 4.551566 5.165511 6.183797 4.608594 3.701509 47 H 8.294596 8.715955 10.415188 8.641113 6.871447 48 H 7.033176 7.468184 8.550566 6.968728 6.129740 16 17 18 19 20 16 C 0.000000 17 C 2.370410 0.000000 18 C 6.630295 6.808127 0.000000 19 C 1.384422 2.782252 7.989164 0.000000 20 C 2.756948 1.390835 8.142318 2.423777 0.000000 21 C 3.715385 4.283770 6.805324 4.473514 4.962822 22 C 6.646490 7.285121 1.372737 7.998034 8.549460 23 C 2.367930 2.385967 8.638099 1.386710 1.385779 24 C 7.901802 7.785542 1.469586 9.253123 9.154179 25 C 4.861728 4.328838 7.234938 5.529724 5.053968 26 C 9.116802 9.145348 2.510072 10.481845 10.510178 27 C 8.093950 7.558818 2.478620 9.396439 8.931375 28 C 10.309250 10.136342 3.778528 11.667033 11.514425 29 C 9.413286 8.725361 3.758126 10.698607 10.087509 30 C 10.448308 9.954334 4.270766 11.771686 11.328812 31 C 11.792611 11.170686 5.699897 13.101515 12.535439 32 H 2.736338 3.839545 4.307197 3.961827 4.804332 33 H 4.134115 4.488211 3.599615 5.466033 5.744231 34 H 2.891849 4.130621 4.751742 4.171031 5.125474 35 H 4.567047 3.838324 4.079535 5.587847 4.993617 36 H 3.379541 2.988388 5.339468 4.159682 3.835157 37 H 4.550466 4.619406 4.296434 5.510357 5.565997 38 H 4.021173 2.913772 4.909977 5.078475 4.232904 39 H 3.349875 1.084246 6.598008 3.866406 2.150223 40 H 2.152637 3.865552 8.640620 1.083350 3.409718 41 H 3.840910 2.165661 8.912839 3.398961 1.084060 42 H 3.635974 4.769482 7.078096 4.320248 5.326480 43 H 7.564285 8.324336 2.218344 8.904927 9.575227 44 H 5.750832 4.881171 7.942163 6.313850 5.512079 45 H 9.244013 9.540380 2.743372 10.610954 10.878815 46 H 7.325333 6.593879 2.662782 8.583511 7.955715 47 H 11.243796 11.168791 4.655605 12.610112 12.545402 48 H 9.750237 8.804790 4.626208 10.981065 10.134137 21 22 23 24 25 21 C 0.000000 22 C 6.860230 0.000000 23 C 5.024072 8.837644 0.000000 24 C 7.791898 2.538748 9.789905 0.000000 25 C 2.086388 7.651846 5.590862 7.919579 0.000000 26 C 8.855883 3.030860 11.093050 1.402037 9.056552 27 C 7.925332 3.772035 9.742398 1.401708 7.695743 28 C 9.885313 4.413131 12.194568 2.423605 9.871283 29 C 9.058223 4.954534 10.975013 2.423642 8.634681 30 C 9.981995 5.218428 12.146957 2.801417 9.683931 31 C 11.204984 6.624047 13.416254 4.230569 10.755547 32 H 4.927967 4.214170 4.828462 5.685314 6.023746 33 H 3.210412 3.809991 6.127701 4.614846 3.867958 34 H 2.647279 4.573100 5.115466 6.010306 4.133294 35 H 6.378932 4.856397 5.739837 4.878128 6.502893 36 H 6.124553 5.779418 4.326716 6.384779 6.555795 37 H 6.987454 4.637453 5.937261 5.353540 7.576310 38 H 3.678239 5.650140 5.132035 5.591977 3.146805 39 H 4.679483 7.266474 3.374254 7.405989 4.284110 40 H 4.978823 8.498403 2.161461 9.968522 6.271915 41 H 5.754432 9.423316 2.143339 9.828852 5.528338 42 H 1.081272 6.926343 5.109613 8.181620 3.146164 43 H 7.596334 1.080567 9.808308 2.947973 8.456080 44 H 3.131711 8.473457 6.181571 8.485613 1.081302 45 H 9.029387 2.735949 11.339769 2.163248 9.457129 46 H 7.298857 4.031474 8.832220 2.144646 6.961978 47 H 10.751576 5.076136 13.187581 3.407526 10.797470 48 H 9.368265 5.895975 11.125631 3.407603 8.714853 26 27 28 29 30 26 C 0.000000 27 C 2.413242 0.000000 28 C 1.384517 2.787639 0.000000 29 C 2.787086 1.385454 2.424624 0.000000 30 C 2.411231 2.411502 1.401800 1.400779 0.000000 31 C 3.717309 3.718986 2.451946 2.453100 1.429153 32 H 6.806330 6.133084 8.072384 7.511423 8.386438 33 H 5.709841 4.899666 6.803163 6.136775 6.992175 34 H 7.047269 6.454724 8.261779 7.761118 8.582509 35 H 6.208639 4.670204 7.147418 5.854393 7.000870 36 H 7.674057 6.351283 8.730495 7.588692 8.698701 37 H 6.503424 5.551747 7.600711 6.800567 7.735752 38 H 6.923550 5.227150 7.771343 6.300416 7.505074 39 H 8.795121 6.999878 9.678095 8.073847 9.362378 40 H 11.138390 10.220581 12.372654 11.550195 12.567237 41 H 11.209570 9.476443 12.141170 10.554709 11.848401 42 H 9.177579 8.477652 10.288386 9.667381 10.516508 43 H 2.925490 4.317668 4.260407 5.318644 5.300309 44 H 9.621420 8.110925 10.323839 8.926953 10.009589 45 H 1.085206 3.402740 2.131449 3.872185 3.388518 46 H 3.391042 1.084394 3.871929 2.149579 3.399170 47 H 2.147682 3.872411 1.084790 3.406593 2.156861 48 H 3.871954 2.148471 3.406741 1.084882 2.155851 31 32 33 34 35 31 C 0.000000 32 H 9.786577 0.000000 33 H 8.307676 3.268231 0.000000 34 H 9.942734 2.607281 1.780835 0.000000 35 H 8.242509 3.058841 4.234930 4.729018 0.000000 36 H 9.976837 2.501553 4.708590 4.530896 1.776887 37 H 9.044818 2.479770 4.849883 4.872940 1.774776 38 H 8.670035 4.031829 2.577819 3.457576 3.465211 39 H 10.509966 4.294607 4.522399 4.587423 3.518900 40 H 13.923850 4.491442 6.144075 4.650159 6.462974 41 H 12.992087 5.781941 6.598693 6.127361 5.551799 42 H 11.786405 4.884441 3.599127 2.547993 6.810358 43 H 6.635412 5.148493 4.650317 5.353750 5.913644 44 H 10.983280 6.956490 4.760224 5.185359 7.100311 45 H 4.581433 6.839451 5.918830 7.070127 6.673395 46 H 4.599719 5.560657 4.406776 5.944780 3.813873 47 H 2.671892 8.952393 7.695114 9.104307 8.166638 48 H 2.673951 8.039880 6.625524 8.284786 6.073184 36 37 38 39 40 36 H 0.000000 37 H 1.773482 0.000000 38 H 3.971829 4.806126 0.000000 39 H 3.125375 4.675827 2.429775 0.000000 40 H 4.971161 6.163597 6.054985 4.949660 0.000000 41 H 4.496985 6.266341 4.785401 2.503145 4.297160 42 H 6.386734 7.159244 4.506677 5.340741 4.603952 43 H 6.816819 5.600589 6.643309 8.327217 9.336935 44 H 7.239682 8.323539 3.672250 4.672208 7.090281 45 H 7.985266 6.713302 7.453518 9.302151 11.178400 46 H 5.518774 4.940606 4.312260 5.978824 9.460249 47 H 9.716825 8.513835 8.803480 10.736903 13.277861 48 H 7.834280 7.215538 6.384928 8.047106 11.890711 41 42 43 44 45 41 H 0.000000 42 H 6.207284 0.000000 43 H 10.468321 7.590834 0.000000 44 H 5.797595 4.162800 9.279499 0.000000 45 H 11.649343 9.228212 2.267121 10.104803 0.000000 46 H 8.454937 7.915562 4.784140 7.352536 4.293950 47 H 13.193513 11.107668 4.713202 11.257017 2.456208 48 H 10.497194 10.067689 6.339867 8.886640 4.957024 46 47 48 46 H 0.000000 47 H 4.956713 0.000000 48 H 2.484290 4.301087 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758558 0.0627945 0.0597940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.0366176614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000213 -0.000232 0.000583 Rot= 1.000000 0.000019 -0.000010 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1620 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3183 628. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196430 A.U. after 8 cycles NFock= 8 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 0.000016704 -0.000002924 0.000006074 2 9 -0.000027103 0.000001934 0.000008567 3 9 0.000015238 0.000001086 0.000001923 4 8 0.000030850 -0.000008509 0.000023823 5 7 -0.000033555 -0.000005679 -0.000080692 6 7 -0.000028046 0.000014871 -0.000012212 7 7 0.000026125 -0.000005137 -0.000029108 8 7 -0.000005366 0.000003478 0.000035471 9 7 0.000013884 0.000014724 -0.000020025 10 6 -0.000018684 0.000043763 -0.000015676 11 6 0.000006795 -0.000046026 0.000023914 12 6 0.000036049 0.000028264 0.000029293 13 6 -0.000000060 -0.000011371 -0.000012258 14 6 0.000001119 -0.000016048 -0.000019921 15 6 -0.000018848 -0.000012130 0.000002165 16 6 -0.000036110 -0.000007950 0.000005520 17 6 -0.000024999 0.000007121 -0.000025298 18 6 0.000012496 -0.000025259 0.000026485 19 6 0.000036801 -0.000001321 0.000036833 20 6 0.000015360 0.000009653 -0.000004596 21 6 -0.000009654 0.000016343 0.000062923 22 6 0.000004424 0.000009114 -0.000012823 23 6 -0.000024589 0.000002691 -0.000018114 24 6 0.000006532 -0.000009034 0.000028229 25 6 0.000010096 -0.000032723 0.000006833 26 6 0.000026648 -0.000002459 0.000032596 27 6 0.000021722 0.000027533 -0.000087420 28 6 0.000012182 -0.000017855 0.000051160 29 6 -0.000034958 0.000002426 -0.000025886 30 6 -0.000000004 0.000017928 -0.000039126 31 6 -0.000042060 -0.000030174 0.000048719 32 1 0.000032215 0.000021243 -0.000024751 33 1 -0.000007334 0.000013498 0.000017000 34 1 -0.000005558 0.000000845 -0.000020850 35 1 0.000000972 -0.000005461 -0.000009165 36 1 0.000010299 0.000002892 0.000003778 37 1 -0.000008032 0.000008515 -0.000000804 38 1 -0.000018355 0.000001992 0.000018360 39 1 -0.000007471 -0.000001525 -0.000002408 40 1 -0.000008820 -0.000004316 0.000004928 41 1 -0.000004581 0.000001436 -0.000010997 42 1 -0.000000721 -0.000004006 -0.000008310 43 1 0.000009888 -0.000005539 0.000005941 44 1 0.000004836 -0.000009732 -0.000000100 45 1 0.000004907 0.000008597 -0.000003415 46 1 0.000021207 0.000006074 0.000001433 47 1 -0.000002277 -0.000004535 0.000012853 48 1 -0.000010161 0.000003692 -0.000010871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087420 RMS 0.000021803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082601 RMS 0.000016932 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= -7.43D-07 DEPred=-7.47D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.27D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00364 0.00452 0.00469 0.00680 0.00769 Eigenvalues --- 0.00967 0.01155 0.01276 0.01492 0.01669 Eigenvalues --- 0.01697 0.01706 0.01733 0.01794 0.01910 Eigenvalues --- 0.01984 0.02074 0.02076 0.02138 0.02146 Eigenvalues --- 0.02172 0.02181 0.02182 0.02185 0.02193 Eigenvalues --- 0.02213 0.02218 0.02235 0.02243 0.02269 Eigenvalues --- 0.02272 0.02282 0.02384 0.02469 0.02513 Eigenvalues --- 0.02562 0.02573 0.02849 0.03871 0.04861 Eigenvalues --- 0.04891 0.05376 0.05576 0.05635 0.05711 Eigenvalues --- 0.05843 0.06615 0.07451 0.09303 0.12793 Eigenvalues --- 0.14452 0.15890 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16004 0.16016 0.16075 0.16288 0.16865 Eigenvalues --- 0.17463 0.18866 0.19389 0.21872 0.22295 Eigenvalues --- 0.22485 0.22829 0.23305 0.23641 0.23937 Eigenvalues --- 0.24289 0.24451 0.24676 0.24937 0.24991 Eigenvalues --- 0.25000 0.25000 0.25105 0.25332 0.26300 Eigenvalues --- 0.27340 0.27755 0.28928 0.29536 0.30003 Eigenvalues --- 0.30337 0.31958 0.33257 0.33287 0.34429 Eigenvalues --- 0.34444 0.34490 0.34626 0.34768 0.35105 Eigenvalues --- 0.35311 0.35395 0.35407 0.35474 0.35487 Eigenvalues --- 0.35547 0.35631 0.35818 0.35874 0.36019 Eigenvalues --- 0.36059 0.39726 0.41231 0.41712 0.42377 Eigenvalues --- 0.42947 0.43185 0.45175 0.45824 0.46397 Eigenvalues --- 0.46727 0.46775 0.47468 0.47610 0.47796 Eigenvalues --- 0.47891 0.48167 0.48743 0.50800 0.52280 Eigenvalues --- 0.52877 0.53676 0.55775 0.56817 0.60268 Eigenvalues --- 0.62702 0.65242 1.26521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.80013355D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60212 -0.07950 -0.28656 -0.06414 -0.04192 RFO-DIIS coefs: -0.05678 -0.07322 Iteration 1 RMS(Cart)= 0.00214115 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30469 0.00001 -0.00037 0.00025 -0.00012 3.30456 R2 3.23534 -0.00000 0.00000 0.00005 0.00006 3.23539 R3 2.55485 -0.00000 -0.00013 0.00010 -0.00003 2.55481 R4 2.52792 -0.00002 0.00018 -0.00018 0.00000 2.52792 R5 2.65037 -0.00003 0.00020 -0.00019 0.00001 2.65038 R6 1.84491 0.00000 0.00007 -0.00003 0.00004 1.84495 R7 2.54941 -0.00001 0.00001 0.00001 0.00002 2.54943 R8 2.73460 -0.00002 0.00026 -0.00024 0.00002 2.73463 R9 2.53603 0.00002 -0.00015 0.00013 -0.00002 2.53601 R10 2.45072 0.00002 0.00008 -0.00006 0.00001 2.45074 R11 2.59974 0.00004 -0.00016 0.00015 -0.00001 2.59973 R12 2.50031 -0.00001 0.00002 -0.00004 -0.00002 2.50028 R13 2.49785 -0.00002 0.00010 -0.00012 -0.00002 2.49783 R14 2.55489 0.00003 -0.00013 0.00011 -0.00002 2.55487 R15 2.19627 0.00002 -0.00003 0.00002 -0.00001 2.19625 R16 2.94832 0.00006 -0.00033 0.00045 0.00011 2.94844 R17 2.92089 0.00001 -0.00009 0.00004 -0.00004 2.92084 R18 2.89748 0.00007 -0.00024 0.00038 0.00013 2.89761 R19 2.89031 0.00002 -0.00011 0.00019 0.00008 2.89040 R20 2.84234 0.00002 0.00002 0.00005 0.00007 2.84241 R21 2.06905 -0.00004 0.00010 -0.00015 -0.00004 2.06901 R22 2.06584 -0.00000 0.00002 -0.00000 0.00001 2.06586 R23 2.06008 -0.00002 0.00009 -0.00010 -0.00001 2.06007 R24 2.63539 0.00005 0.00002 0.00011 0.00013 2.63552 R25 2.63825 0.00004 -0.00021 0.00019 -0.00002 2.63822 R26 2.06146 0.00000 -0.00004 0.00002 -0.00001 2.06145 R27 2.06561 -0.00001 0.00006 -0.00007 -0.00002 2.06559 R28 2.06566 -0.00001 0.00003 -0.00005 -0.00001 2.06565 R29 2.61618 -0.00002 0.00004 -0.00009 -0.00004 2.61613 R30 2.62830 -0.00001 0.00012 -0.00009 0.00004 2.62833 R31 2.04893 -0.00000 0.00001 -0.00001 0.00000 2.04893 R32 2.59410 -0.00001 0.00008 -0.00008 -0.00000 2.59410 R33 2.77712 0.00002 -0.00003 0.00009 0.00006 2.77718 R34 2.62050 0.00003 -0.00006 0.00011 0.00004 2.62054 R35 2.04723 0.00001 -0.00004 0.00005 0.00001 2.04725 R36 2.61874 0.00001 -0.00012 0.00007 -0.00005 2.61869 R37 2.04858 0.00001 -0.00005 0.00006 0.00001 2.04859 R38 2.04331 -0.00001 0.00002 -0.00001 0.00001 2.04332 R39 2.04198 0.00001 -0.00005 0.00006 0.00001 2.04199 R40 2.64947 0.00003 -0.00004 0.00006 0.00002 2.64948 R41 2.64884 0.00008 -0.00024 0.00032 0.00008 2.64893 R42 2.04337 -0.00001 0.00001 -0.00001 0.00000 2.04337 R43 2.61636 -0.00003 0.00003 -0.00010 -0.00007 2.61629 R44 2.05074 -0.00001 0.00003 -0.00001 0.00002 2.05076 R45 2.61813 -0.00004 0.00013 -0.00016 -0.00003 2.61810 R46 2.04921 -0.00002 0.00005 -0.00008 -0.00002 2.04918 R47 2.64902 0.00005 -0.00012 0.00019 0.00007 2.64909 R48 2.04996 0.00001 -0.00001 0.00003 0.00002 2.04998 R49 2.64709 0.00003 -0.00010 0.00010 0.00000 2.64709 R50 2.05013 0.00001 -0.00003 0.00006 0.00003 2.05016 R51 2.70071 -0.00004 0.00013 -0.00015 -0.00002 2.70069 A1 1.56213 0.00001 0.00004 0.00003 0.00007 1.56220 A2 1.87243 -0.00005 -0.00019 -0.00018 -0.00037 1.87206 A3 2.09647 -0.00001 0.00026 -0.00017 0.00009 2.09657 A4 1.90998 0.00004 -0.00012 0.00023 0.00011 1.91010 A5 2.27568 -0.00003 -0.00010 -0.00006 -0.00016 2.27552 A6 1.95736 0.00000 -0.00005 0.00011 0.00006 1.95742 A7 1.79226 -0.00004 0.00009 -0.00015 -0.00006 1.79220 A8 1.79022 -0.00001 -0.00006 0.00016 0.00010 1.79032 A9 1.87367 -0.00001 -0.00018 0.00006 -0.00012 1.87355 A10 1.90510 -0.00002 -0.00000 -0.00037 -0.00037 1.90473 A11 1.93244 0.00001 0.00014 -0.00009 0.00006 1.93250 A12 1.91956 0.00002 0.00026 -0.00005 0.00022 1.91978 A13 1.90668 0.00001 -0.00005 0.00023 0.00018 1.90685 A14 1.92572 -0.00000 -0.00017 0.00021 0.00004 1.92576 A15 1.93921 -0.00000 -0.00017 0.00019 0.00001 1.93922 A16 1.96757 0.00001 0.00008 -0.00001 0.00006 1.96763 A17 1.85596 -0.00000 0.00026 -0.00022 0.00004 1.85599 A18 1.91894 -0.00001 0.00005 -0.00003 0.00002 1.91896 A19 1.90456 0.00000 -0.00017 0.00016 -0.00001 1.90455 A20 1.87456 -0.00000 -0.00004 -0.00009 -0.00013 1.87443 A21 1.94471 -0.00003 0.00014 -0.00029 -0.00015 1.94456 A22 1.89440 0.00000 0.00019 -0.00012 0.00007 1.89447 A23 1.87845 0.00001 -0.00024 0.00014 -0.00010 1.87835 A24 1.89282 0.00002 -0.00002 0.00008 0.00007 1.89288 A25 1.94499 0.00001 -0.00008 0.00010 0.00002 1.94502 A26 1.90768 -0.00000 0.00001 0.00008 0.00010 1.90778 A27 2.14868 0.00003 -0.00031 0.00031 -0.00001 2.14867 A28 2.10479 -0.00001 0.00019 -0.00018 0.00001 2.10480 A29 2.02969 -0.00002 0.00012 -0.00012 -0.00000 2.02969 A30 1.92047 0.00002 -0.00003 0.00003 -0.00001 1.92047 A31 1.93100 -0.00000 -0.00003 0.00003 -0.00001 1.93099 A32 1.92126 -0.00001 0.00004 -0.00004 0.00000 1.92126 A33 1.90067 -0.00000 -0.00003 0.00003 -0.00000 1.90067 A34 1.89731 -0.00000 0.00001 0.00001 0.00003 1.89734 A35 1.89249 0.00000 0.00004 -0.00005 -0.00001 1.89248 A36 1.98251 -0.00002 0.00008 -0.00013 -0.00006 1.98245 A37 2.11059 0.00002 -0.00002 0.00014 0.00011 2.11070 A38 2.18986 -0.00000 -0.00005 -0.00001 -0.00006 2.18980 A39 2.08228 0.00003 -0.00010 0.00019 0.00009 2.08237 A40 2.04252 -0.00004 0.00020 -0.00025 -0.00004 2.04247 A41 2.15839 0.00000 -0.00010 0.00005 -0.00005 2.15834 A42 2.13361 0.00001 -0.00004 0.00007 0.00002 2.13363 A43 2.05306 0.00000 0.00018 -0.00015 0.00003 2.05309 A44 2.09648 -0.00001 -0.00013 0.00008 -0.00005 2.09643 A45 2.00025 -0.00000 0.00002 -0.00002 -0.00001 2.00025 A46 2.07470 0.00004 -0.00013 0.00019 0.00006 2.07476 A47 2.20821 -0.00004 0.00011 -0.00016 -0.00005 2.20816 A48 2.04917 0.00000 -0.00002 0.00005 0.00002 2.04920 A49 2.11132 0.00000 -0.00002 0.00003 0.00002 2.11134 A50 2.12269 -0.00001 0.00004 -0.00008 -0.00004 2.12265 A51 2.06783 -0.00000 -0.00004 0.00002 -0.00003 2.06780 A52 2.12248 0.00000 -0.00008 0.00008 0.00000 2.12248 A53 2.09288 0.00000 0.00012 -0.00010 0.00002 2.09291 A54 1.92841 -0.00002 0.00012 -0.00025 -0.00013 1.92828 A55 2.14378 0.00001 0.00018 0.00001 0.00019 2.14397 A56 2.21097 0.00001 -0.00029 0.00024 -0.00005 2.21091 A57 1.92251 0.00000 -0.00008 0.00001 -0.00007 1.92244 A58 2.10831 0.00000 -0.00005 0.00009 0.00004 2.10835 A59 2.25236 -0.00000 0.00013 -0.00010 0.00003 2.25239 A60 2.06952 -0.00000 -0.00009 0.00005 -0.00004 2.06948 A61 2.08599 -0.00000 0.00000 0.00001 0.00002 2.08601 A62 2.12767 0.00001 0.00009 -0.00006 0.00003 2.12770 A63 2.12683 -0.00005 0.00022 -0.00028 -0.00006 2.12677 A64 2.08298 0.00003 -0.00009 0.00014 0.00005 2.08304 A65 2.07337 0.00001 -0.00013 0.00014 0.00001 2.07338 A66 2.00385 0.00003 -0.00002 0.00000 -0.00002 2.00383 A67 2.12266 -0.00002 0.00006 -0.00010 -0.00004 2.12262 A68 2.15666 -0.00000 -0.00003 0.00009 0.00006 2.15672 A69 2.10937 -0.00001 0.00007 -0.00007 -0.00001 2.10936 A70 2.10001 0.00001 -0.00001 0.00005 0.00004 2.10005 A71 2.07378 -0.00000 -0.00006 0.00003 -0.00003 2.07374 A72 2.10866 -0.00000 0.00005 -0.00006 -0.00002 2.10864 A73 2.07130 0.00001 -0.00000 0.00003 0.00003 2.07133 A74 2.10322 -0.00001 -0.00005 0.00003 -0.00001 2.10321 A75 2.09180 -0.00002 0.00009 -0.00009 0.00001 2.09181 A76 2.10093 -0.00001 0.00001 -0.00004 -0.00003 2.10091 A77 2.09044 0.00002 -0.00010 0.00012 0.00002 2.09046 A78 2.09230 -0.00002 0.00011 -0.00011 -0.00000 2.09230 A79 2.10071 0.00000 -0.00004 0.00001 -0.00004 2.10068 A80 2.09017 0.00002 -0.00007 0.00010 0.00004 2.09021 A81 2.09086 0.00004 -0.00019 0.00020 0.00001 2.09087 A82 2.09472 -0.00002 0.00012 -0.00014 -0.00003 2.09470 A83 2.09760 -0.00001 0.00007 -0.00006 0.00002 2.09762 A84 3.14024 0.00003 -0.00019 0.00184 0.00165 3.14189 A85 3.14125 -0.00001 0.00008 -0.00043 -0.00036 3.14089 D1 0.00640 0.00000 -0.00002 0.00011 0.00009 0.00649 D2 3.12635 -0.00000 0.00026 -0.00028 -0.00002 3.12633 D3 -0.00459 -0.00000 0.00011 -0.00024 -0.00013 -0.00471 D4 3.13159 0.00000 0.00012 0.00011 0.00024 3.13183 D5 -2.79303 -0.00000 -0.00248 0.00069 -0.00179 -2.79482 D6 -0.71294 0.00000 -0.00228 0.00046 -0.00181 -0.71475 D7 1.41024 -0.00001 -0.00239 0.00043 -0.00197 1.40827 D8 3.09964 0.00000 0.00050 0.00038 0.00088 3.10053 D9 0.00219 -0.00000 -0.00022 0.00013 -0.00009 0.00210 D10 -0.99761 0.00001 0.00226 0.00025 0.00252 -0.99510 D11 1.08548 0.00001 0.00245 0.00011 0.00255 1.08804 D12 -3.13490 0.00001 0.00243 0.00022 0.00265 -3.13225 D13 2.08932 0.00002 0.00315 0.00058 0.00373 2.09305 D14 -2.11077 0.00002 0.00334 0.00043 0.00377 -2.10700 D15 -0.04797 0.00002 0.00332 0.00054 0.00386 -0.04410 D16 -0.00754 -0.00000 0.00028 -0.00029 -0.00001 -0.00755 D17 3.14125 0.00000 0.00020 -0.00014 0.00006 3.14130 D18 -3.09900 -0.00001 -0.00055 -0.00057 -0.00112 -3.10013 D19 0.04978 -0.00001 -0.00063 -0.00043 -0.00105 0.04873 D20 -0.00628 0.00000 -0.00008 0.00005 -0.00003 -0.00631 D21 -3.12507 0.00000 -0.00037 0.00045 0.00008 -3.12499 D22 0.00266 -0.00001 0.00018 -0.00024 -0.00007 0.00260 D23 -3.13343 -0.00000 -0.00012 -0.00003 -0.00015 -3.13358 D24 0.00384 0.00001 0.00009 0.00007 0.00016 0.00399 D25 3.13999 0.00000 0.00007 0.00007 0.00014 3.14013 D26 0.00915 0.00000 -0.00020 0.00030 0.00010 0.00925 D27 -3.13998 0.00000 -0.00012 0.00015 0.00003 -3.13995 D28 -0.00818 -0.00001 0.00007 -0.00023 -0.00017 -0.00835 D29 3.13896 -0.00000 0.00009 -0.00024 -0.00014 3.13882 D30 -0.90555 -0.00001 -0.00040 -0.00023 -0.00062 -0.90617 D31 1.25752 -0.00001 -0.00041 -0.00013 -0.00054 1.25698 D32 -2.97599 -0.00001 -0.00026 -0.00038 -0.00064 -2.97663 D33 -2.97634 0.00001 -0.00043 0.00021 -0.00022 -2.97656 D34 -0.81327 0.00001 -0.00045 0.00031 -0.00014 -0.81341 D35 1.23641 0.00001 -0.00029 0.00005 -0.00024 1.23617 D36 1.19083 -0.00000 -0.00036 -0.00017 -0.00053 1.19030 D37 -2.92929 -0.00001 -0.00037 -0.00007 -0.00044 -2.92973 D38 -0.87961 -0.00001 -0.00022 -0.00033 -0.00054 -0.88016 D39 1.17188 0.00001 0.00043 -0.00008 0.00035 1.17223 D40 -0.91215 0.00001 0.00012 0.00019 0.00031 -0.91185 D41 -3.01278 -0.00000 0.00016 -0.00003 0.00013 -3.01265 D42 -3.05994 -0.00001 0.00036 -0.00025 0.00010 -3.05983 D43 1.13921 -0.00000 0.00005 0.00001 0.00006 1.13927 D44 -0.96142 -0.00002 0.00009 -0.00021 -0.00012 -0.96153 D45 -0.95536 0.00001 0.00036 0.00014 0.00049 -0.95487 D46 -3.03940 0.00002 0.00005 0.00041 0.00045 -3.03895 D47 1.14316 0.00000 0.00009 0.00018 0.00027 1.14344 D48 -3.08554 0.00002 -0.00027 0.00052 0.00025 -3.08529 D49 0.06296 0.00001 0.00002 0.00002 0.00004 0.06300 D50 1.13775 0.00002 -0.00010 0.00036 0.00026 1.13801 D51 -1.99693 0.00001 0.00018 -0.00014 0.00005 -1.99689 D52 -0.97453 -0.00001 -0.00029 0.00013 -0.00015 -0.97469 D53 2.17397 -0.00001 -0.00000 -0.00036 -0.00036 2.17361 D54 1.12411 0.00001 0.00009 0.00027 0.00036 1.12447 D55 -0.97697 0.00000 0.00017 0.00020 0.00037 -0.97660 D56 -3.06836 0.00001 0.00012 0.00027 0.00039 -3.06797 D57 -1.06637 -0.00000 0.00008 0.00017 0.00025 -1.06612 D58 3.11573 -0.00001 0.00016 0.00010 0.00026 3.11599 D59 1.02434 -0.00000 0.00011 0.00017 0.00028 1.02462 D60 -3.11813 0.00000 0.00020 0.00020 0.00041 -3.11773 D61 1.06397 -0.00000 0.00028 0.00013 0.00041 1.06439 D62 -1.02742 0.00000 0.00023 0.00021 0.00043 -1.02699 D63 1.93167 -0.00000 -0.00084 0.00002 -0.00081 1.93085 D64 -1.23428 -0.00000 -0.00052 -0.00041 -0.00094 -1.23522 D65 -2.17731 0.00000 -0.00097 0.00024 -0.00073 -2.17804 D66 0.93993 -0.00000 -0.00066 -0.00020 -0.00086 0.93907 D67 -0.10700 0.00000 -0.00117 0.00036 -0.00081 -0.10781 D68 3.01024 -0.00000 -0.00086 -0.00008 -0.00094 3.00930 D69 0.00141 0.00000 -0.00018 -0.00001 -0.00019 0.00121 D70 -3.13985 -0.00000 -0.00003 -0.00017 -0.00020 -3.14005 D71 3.13636 0.00001 -0.00045 0.00046 0.00001 3.13638 D72 -0.00489 0.00000 -0.00031 0.00031 -0.00000 -0.00489 D73 3.13898 0.00000 -0.00001 0.00017 0.00016 3.13914 D74 0.00623 0.00000 0.00010 0.00010 0.00020 0.00643 D75 0.00384 -0.00000 0.00026 -0.00029 -0.00004 0.00380 D76 -3.12891 -0.00000 0.00037 -0.00037 0.00000 -3.12890 D77 -3.13901 -0.00001 0.00027 -0.00027 0.00001 -3.13900 D78 0.00279 -0.00001 0.00017 -0.00019 -0.00002 0.00277 D79 0.00225 -0.00000 0.00013 -0.00011 0.00002 0.00227 D80 -3.13913 0.00000 0.00003 -0.00003 -0.00001 -3.13914 D81 -0.00030 0.00000 -0.00004 0.00010 0.00005 -0.00024 D82 -3.14123 0.00000 -0.00007 0.00009 0.00002 -3.14121 D83 3.13224 -0.00000 -0.00015 0.00017 0.00002 3.13225 D84 -0.00870 0.00000 -0.00018 0.00017 -0.00001 -0.00872 D85 0.00220 0.00001 -0.00019 0.00032 0.00014 0.00233 D86 -3.13340 -0.00000 -0.00020 -0.00007 -0.00026 -3.13367 D87 3.13780 0.00000 0.00014 0.00009 0.00023 3.13802 D88 0.00220 -0.00000 0.00013 -0.00030 -0.00017 0.00202 D89 -3.02953 -0.00001 -0.00151 -0.00061 -0.00212 -3.03165 D90 0.11283 -0.00001 -0.00153 -0.00051 -0.00204 0.11080 D91 0.11829 -0.00001 -0.00185 -0.00037 -0.00222 0.11607 D92 -3.02253 -0.00001 -0.00187 -0.00027 -0.00213 -3.02467 D93 3.14149 -0.00000 0.00006 -0.00003 0.00003 3.14152 D94 0.00166 -0.00000 0.00011 -0.00011 0.00000 0.00166 D95 -0.00031 -0.00000 0.00016 -0.00011 0.00005 -0.00026 D96 -3.14015 -0.00000 0.00021 -0.00018 0.00003 -3.14012 D97 3.14078 0.00000 -0.00010 0.00004 -0.00006 3.14072 D98 -0.00259 0.00000 -0.00015 0.00011 -0.00004 -0.00263 D99 -0.00146 0.00000 -0.00007 0.00004 -0.00003 -0.00149 D100 3.13836 0.00000 -0.00012 0.00012 -0.00001 3.13835 D101 -3.13539 -0.00000 -0.00011 0.00002 -0.00009 -3.13548 D102 0.01524 -0.00000 -0.00017 -0.00008 -0.00025 0.01499 D103 0.00544 -0.00000 -0.00009 -0.00008 -0.00018 0.00526 D104 -3.12712 -0.00000 -0.00016 -0.00018 -0.00034 -3.12746 D105 3.13635 0.00000 0.00008 -0.00000 0.00007 3.13643 D106 -0.00329 0.00000 0.00010 -0.00001 0.00008 -0.00321 D107 -0.00450 0.00000 0.00006 0.00010 0.00016 -0.00434 D108 3.13904 0.00000 0.00008 0.00009 0.00017 3.13921 D109 -0.00268 0.00000 0.00005 0.00003 0.00008 -0.00260 D110 -3.14001 -0.00000 0.00001 -0.00003 -0.00002 -3.14003 D111 3.13001 0.00000 0.00012 0.00012 0.00024 3.13025 D112 -0.00732 0.00000 0.00007 0.00007 0.00014 -0.00718 D113 0.00081 -0.00000 0.00001 -0.00005 -0.00004 0.00077 D114 -3.13958 -0.00000 -0.00003 -0.00000 -0.00003 -3.13961 D115 3.14042 -0.00000 -0.00001 -0.00004 -0.00005 3.14038 D116 0.00003 -0.00000 -0.00005 0.00001 -0.00004 -0.00001 D117 -0.00109 0.00000 0.00002 0.00002 0.00004 -0.00106 D118 -3.14087 -0.00000 0.00001 -0.00004 -0.00003 -3.14090 D119 3.13627 0.00000 0.00006 0.00008 0.00014 3.13640 D120 -0.00351 0.00000 0.00005 0.00001 0.00007 -0.00344 D121 0.00202 -0.00000 -0.00005 -0.00001 -0.00006 0.00196 D122 -3.14140 0.00000 -0.00004 0.00005 0.00001 -3.14139 D123 -3.14077 -0.00000 -0.00001 -0.00006 -0.00007 -3.14083 D124 -0.00100 -0.00000 -0.00000 0.00001 0.00000 -0.00099 Item Value Threshold Converged? Maximum Force 0.000083 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.011514 0.000006 NO RMS Displacement 0.002141 0.000004 NO Predicted change in Energy=-2.768973D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741940 -1.722182 2.572724 2 9 0 -3.562674 -1.079356 1.751671 3 9 0 -7.003523 -1.085345 -1.413980 4 8 0 -0.860867 0.260938 -1.267172 5 7 0 -2.106677 2.032626 0.711168 6 7 0 1.543025 -1.031771 0.241144 7 7 0 -1.802004 2.729560 -0.403073 8 7 0 -3.487249 3.730715 0.709272 9 7 0 8.623601 0.981415 -1.667598 10 6 0 -1.548298 -0.220057 -0.143274 11 6 0 -0.888548 -1.574946 0.260920 12 6 0 -1.410187 0.799834 1.009880 13 6 0 -3.027346 -0.455979 -0.471788 14 6 0 -0.801761 -2.523945 -0.935465 15 6 0 0.472866 -1.398140 0.875507 16 6 0 -3.961590 -0.871265 0.476786 17 6 0 -3.506037 -0.266379 -1.769466 18 6 0 2.642430 -0.978011 1.066379 19 6 0 -5.298825 -1.089368 0.192547 20 6 0 -4.839600 -0.473074 -2.106161 21 6 0 -3.114443 2.640123 1.356390 22 6 0 2.393944 -1.319603 2.372509 23 6 0 -5.716058 -0.881354 -1.113467 24 6 0 3.935324 -0.568376 0.500338 25 6 0 -2.659632 3.736126 -0.359777 26 6 0 5.119482 -0.615925 1.249501 27 6 0 3.992541 -0.115496 -0.825005 28 6 0 6.325327 -0.218152 0.697688 29 6 0 5.194095 0.283889 -1.387317 30 6 0 6.370086 0.236117 -0.627747 31 6 0 7.613058 0.646774 -1.201181 32 1 0 -1.537078 -2.017890 1.023779 33 1 0 -0.349266 1.024526 1.147923 34 1 0 -1.819466 0.406758 1.940684 35 1 0 -0.139003 -2.107667 -1.695376 36 1 0 -1.790097 -2.680936 -1.375168 37 1 0 -0.406800 -3.492578 -0.618271 38 1 0 -1.040047 1.218705 -1.328383 39 1 0 -2.795588 0.044844 -2.527090 40 1 0 -5.987836 -1.409885 0.964683 41 1 0 -5.200115 -0.323035 -3.117455 42 1 0 -3.531730 2.262585 2.279697 43 1 0 3.076462 -1.350966 3.209663 44 1 0 -2.678687 4.498009 -1.126843 45 1 0 5.105910 -0.974757 2.273586 46 1 0 3.075914 -0.081620 -1.403393 47 1 0 7.237069 -0.259561 1.284037 48 1 0 5.229560 0.634888 -2.413254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429114 0.000000 3 F 8.734504 4.675555 0.000000 4 O 4.609399 4.267266 6.290171 0.000000 5 N 5.067404 3.589847 6.181998 2.933385 0.000000 6 N 2.560209 5.324671 8.705503 3.118462 4.788713 7 N 5.928324 4.717067 6.529259 2.779658 1.349102 8 N 7.147907 4.922303 6.329835 4.779494 2.188491 9 N 9.349350 12.823552 15.765240 9.520218 11.040943 10 C 3.857229 2.896018 5.667706 1.402521 2.473143 11 C 2.832774 3.101435 6.359081 2.388786 3.834206 12 C 3.665337 2.952085 6.380783 2.403565 1.447102 13 C 5.007977 2.370432 4.134466 2.416658 2.905197 14 C 3.915766 4.114630 6.384387 2.805192 5.017624 15 C 1.748700 4.141844 7.825342 3.020340 4.295486 16 C 5.219215 1.351949 3.588061 3.733330 3.453725 17 C 6.246542 3.614214 3.609637 2.743590 3.660215 18 C 2.536677 6.243654 9.960326 4.387886 5.634192 19 C 6.523537 2.333493 2.342421 4.863083 4.495067 20 C 7.389575 4.108647 2.352988 4.131948 4.656688 21 C 5.948182 3.767185 6.056319 4.197880 1.341997 22 C 1.712097 5.993702 10.134336 5.132172 5.852613 23 C 7.483364 3.589608 1.337716 4.990124 4.984798 24 C 3.977909 7.618853 11.117115 5.178349 6.581446 25 C 7.068478 5.335032 6.574748 4.016945 2.086767 26 C 4.705061 8.709005 12.421019 6.547297 7.715050 27 C 4.969146 8.040495 11.054452 4.888024 6.646406 28 C 6.078822 9.981239 13.522921 7.465359 8.727249 29 C 6.287125 9.401739 12.274258 6.056198 7.795063 30 C 6.764169 10.298147 13.461717 7.259212 8.767876 31 C 8.189419 11.687423 14.720392 8.482961 10.002545 32 H 2.771389 2.348130 6.057584 3.301330 4.102298 33 H 3.281035 3.888036 7.435996 2.584083 2.072562 34 H 3.390083 2.298485 6.352526 3.351196 2.058554 35 H 4.375081 4.965993 6.945932 2.512915 5.177376 36 H 4.787094 3.934998 5.452268 3.087030 5.164367 37 H 3.825749 4.625993 7.067154 3.836161 5.931683 38 H 5.200281 4.596897 6.393670 0.976304 2.441298 39 H 6.453261 4.489993 4.497005 2.318887 3.861630 40 H 6.926269 2.570994 2.606718 5.835978 5.194088 41 H 8.345284 5.192458 2.595231 4.753277 5.456817 42 H 5.850511 3.383539 6.074968 4.870357 2.131652 43 H 2.448160 6.802767 11.093003 6.175990 6.675036 44 H 8.004890 6.338318 7.068274 4.612692 3.127874 45 H 4.437608 8.684911 12.658938 7.047435 7.969122 46 H 4.893709 7.417598 10.129295 3.954004 5.983365 47 H 6.781348 10.840904 14.517427 8.506243 9.637837 48 H 7.110168 9.878695 12.393791 6.208594 8.095434 6 7 8 9 10 6 N 0.000000 7 N 5.074627 0.000000 8 N 6.942915 2.253813 0.000000 9 N 7.604654 10.646515 12.644399 0.000000 10 C 3.219151 2.971885 4.482741 10.355415 0.000000 11 C 2.491581 4.450175 5.924888 10.036690 1.560245 12 C 3.559100 2.423592 3.604805 10.386470 1.545644 13 C 4.661340 3.413772 4.374337 11.800026 1.533350 14 C 3.018114 5.374314 7.002698 10.082709 2.548095 15 C 1.296874 4.883411 6.481921 8.863642 2.551646 16 C 5.511993 4.289977 4.632200 12.900303 2.575368 17 C 5.488297 3.707615 4.703324 12.194076 2.545464 18 C 1.375716 5.971463 7.737738 6.862098 4.427184 19 C 6.842265 5.212171 5.175134 14.197966 3.864574 20 C 6.823480 4.731211 5.237114 13.548640 3.840522 21 C 6.034781 2.196862 1.321793 12.234275 3.589211 22 C 2.312927 6.457984 7.928462 7.773401 4.804106 23 C 7.385925 5.372446 5.437017 14.470757 4.329990 24 C 2.450513 6.679032 8.580235 5.392748 5.532240 25 C 6.384064 1.323093 1.351978 11.688035 4.115012 26 C 3.739085 7.863220 9.657170 4.831129 6.823182 27 C 2.824245 6.469090 8.549538 4.833207 5.583600 28 C 4.872456 8.715171 10.577350 3.509359 7.918409 29 C 4.208701 7.476327 9.572985 3.510927 6.874699 30 C 5.065869 8.546976 10.543571 2.591348 7.946296 31 C 6.460891 9.675659 11.678071 1.162208 9.262883 32 H 3.327459 4.964310 6.078532 10.930633 2.143442 33 H 2.937919 2.724551 4.166871 9.404326 2.157280 34 H 4.032883 3.299835 3.917469 11.063796 2.193014 35 H 2.781524 5.275831 7.147013 9.291201 2.821029 36 H 4.054862 5.497142 6.952300 11.042800 2.762599 37 H 3.255147 6.380274 7.964138 10.132415 3.498290 38 H 3.768330 1.928590 4.055987 9.672511 1.932056 39 H 5.257925 3.564598 4.953592 11.489724 2.703421 40 H 7.574981 6.043753 5.722233 15.037995 4.727870 41 H 7.566533 5.313508 5.831864 13.960616 4.710852 42 H 6.384482 3.226030 2.150260 12.844243 3.996035 43 H 3.356400 7.314505 8.669357 7.745865 5.823190 44 H 7.090325 2.102339 2.147982 11.849074 4.950287 45 H 4.102222 8.282859 9.921236 5.633266 7.119639 46 H 2.440704 5.718169 7.878601 5.654792 4.794831 47 H 5.840041 9.668818 11.457036 3.489218 8.900644 48 H 4.838814 7.607324 9.763046 3.492219 7.198827 11 12 13 14 15 11 C 0.000000 12 C 2.544135 0.000000 13 C 2.522578 2.527372 0.000000 14 C 1.529532 3.898981 3.073224 0.000000 15 C 1.504136 2.897418 3.867086 2.484297 0.000000 16 C 3.159960 3.096194 1.394657 3.835404 4.483411 17 C 3.561750 3.640626 1.396088 3.620121 4.910034 18 C 3.670545 4.425791 5.897867 4.273142 2.218096 19 C 4.437455 4.399843 2.449927 4.853247 5.820154 20 C 4.735821 4.805296 2.440437 4.677686 6.161849 21 C 4.890958 2.532039 3.596619 6.104810 5.422878 22 C 3.911364 4.562914 6.182739 4.754542 2.436745 23 C 5.067037 5.086799 2.796761 5.184603 6.521186 24 C 4.933584 5.541311 7.031105 5.322195 3.580206 25 C 5.632893 3.472591 4.209692 6.555273 6.139964 26 C 6.163882 6.685684 8.328218 6.593613 4.726814 27 C 5.209055 5.778763 7.037009 5.366392 4.114004 28 C 7.353343 7.808453 9.428506 7.666763 5.972880 29 C 6.570427 7.044807 8.305281 6.636144 5.499055 30 C 7.533754 7.970712 9.424174 7.690776 6.301411 31 C 8.907922 9.291457 10.722232 8.996291 7.712110 32 H 1.094872 2.820614 2.626249 2.153002 2.108542 33 H 2.799081 1.093205 3.462293 4.139675 2.572824 34 H 2.759596 1.090144 2.832545 4.230483 3.105969 35 H 2.161643 4.169878 3.545105 1.090872 2.736284 36 H 2.170895 4.236571 2.701354 1.093066 3.439782 37 H 2.163878 4.699197 4.013683 1.093094 2.718797 38 H 3.217657 2.404148 2.736362 3.770756 3.740844 39 H 3.746133 3.872918 2.128098 3.620400 4.933828 40 H 5.150268 5.083283 3.426060 5.634453 6.461328 41 H 5.618746 5.714830 3.426099 5.380577 7.020136 42 H 5.078239 2.872807 3.900726 6.379723 5.604413 43 H 4.946369 5.440129 7.184049 5.796428 3.497031 44 H 6.481610 4.455466 5.009257 7.270992 6.978987 45 H 6.351738 6.870637 8.599771 6.899172 4.857878 46 H 4.551584 5.169715 6.185290 4.606547 3.701685 47 H 8.294738 8.716222 10.415360 8.641552 6.871514 48 H 7.033194 7.472034 8.551946 6.966988 6.129869 16 17 18 19 20 16 C 0.000000 17 C 2.370456 0.000000 18 C 6.631145 6.808236 0.000000 19 C 1.384399 2.782246 7.989963 0.000000 20 C 2.757004 1.390854 8.142527 2.423791 0.000000 21 C 3.717689 4.286266 6.805629 4.476065 4.965624 22 C 6.647374 7.285260 1.372736 7.998997 8.549810 23 C 2.367946 2.385943 8.638599 1.386732 1.385754 24 C 7.902756 7.785696 1.469619 9.253955 9.154355 25 C 4.860349 4.327086 7.236634 5.527730 5.051682 26 C 9.117464 9.145267 2.510065 10.482481 10.510194 27 C 8.095310 7.559328 2.478723 9.397517 8.931737 28 C 10.309996 10.136316 3.778498 11.667695 11.514432 29 C 9.414661 8.725889 3.758193 10.699682 10.087853 30 C 10.449393 9.954589 4.270784 11.772565 11.328977 31 C 11.793748 11.170992 5.699903 13.102419 12.535618 32 H 2.737190 3.840157 4.307140 3.962807 4.805167 33 H 4.134409 4.488073 3.600979 5.466208 5.744125 34 H 2.892237 4.130720 4.752948 4.171369 5.125648 35 H 4.567182 3.838327 4.079188 5.587929 4.993621 36 H 3.379352 2.988312 5.339326 4.159566 3.835162 37 H 4.550490 4.619402 4.296381 5.510422 5.566052 38 H 4.020202 2.912239 4.911322 5.077166 4.231271 39 H 3.349938 1.084247 6.597824 3.866401 2.150210 40 H 2.152633 3.865553 8.641663 1.083356 3.409713 41 H 3.840973 2.165683 8.912854 3.398988 1.084066 42 H 3.640918 4.774101 7.077701 4.326016 5.331989 43 H 7.565243 8.324503 2.218366 8.906002 9.575631 44 H 5.748615 4.878203 7.944263 6.310681 5.508201 45 H 9.244390 9.540110 2.743373 10.611426 10.878742 46 H 7.327010 6.594712 2.662930 8.584803 7.956286 47 H 11.244368 11.168629 4.655562 12.610654 12.545317 48 H 9.751824 8.805533 4.626287 10.982265 10.134588 21 22 23 24 25 21 C 0.000000 22 C 6.859611 0.000000 23 C 5.026868 8.838339 0.000000 24 C 7.792722 2.538744 9.790378 0.000000 25 C 2.086458 7.652739 5.588463 7.922246 0.000000 26 C 8.854987 3.030654 11.093376 1.402047 9.057855 27 C 7.928502 3.772198 9.743031 1.401751 7.700833 28 C 9.884983 4.412934 12.194879 2.423575 9.873401 29 C 9.061544 4.954627 10.975620 2.423654 8.640302 30 C 9.983604 5.218381 12.147409 2.801401 9.688017 31 C 11.206868 6.623975 13.416714 4.230541 10.760121 32 H 4.929077 4.214216 4.829432 5.685268 6.023542 33 H 3.209333 3.810479 6.127702 4.616754 3.868298 34 H 2.646939 4.573798 5.115712 6.011913 4.133122 35 H 6.380285 4.856393 5.739862 4.877572 6.502870 36 H 6.126089 5.779664 4.326679 6.384425 6.554830 37 H 6.988608 4.637969 5.937334 5.353157 7.576030 38 H 3.678526 5.650832 5.130450 5.593943 3.146214 39 H 4.681726 7.266294 3.374214 7.405845 4.282674 40 H 4.981204 8.499668 2.161462 9.969597 6.269974 41 H 5.757224 9.423513 2.143335 9.828777 5.525906 42 H 1.081277 6.924904 5.115585 8.181525 3.146220 43 H 7.595441 1.080574 9.809098 2.947972 8.457079 44 H 3.131783 8.474766 6.177649 8.488882 1.081304 45 H 9.026783 2.735591 11.340011 2.163291 9.456779 46 H 7.303753 4.031764 8.833030 2.144692 6.968558 47 H 10.750219 5.075857 13.187804 3.407503 10.798719 48 H 9.373023 5.896124 11.126320 3.407625 8.722029 26 27 28 29 30 26 C 0.000000 27 C 2.413297 0.000000 28 C 1.384480 2.787656 0.000000 29 C 2.787121 1.385437 2.424661 0.000000 30 C 2.411234 2.411486 1.401836 1.400779 0.000000 31 C 3.717280 3.718966 2.451949 2.453102 1.429141 32 H 6.806339 6.133008 8.072348 7.511343 8.386378 33 H 5.710394 4.903405 6.804201 6.140427 6.994590 34 H 7.047880 6.457648 8.262760 7.764067 8.584563 35 H 6.208804 4.668612 7.147348 5.852894 7.000099 36 H 7.674336 6.350044 8.730530 7.587442 8.698070 37 H 6.504113 5.549920 7.600996 6.798762 7.734949 38 H 6.924676 5.230719 7.772918 6.304117 7.507759 39 H 8.794747 7.000107 9.677781 8.074111 9.362354 40 H 11.139299 10.221856 12.373580 11.551466 12.568349 41 H 11.209378 9.476461 12.140928 10.554683 11.848242 42 H 9.175543 8.479923 10.286806 9.669657 10.516927 43 H 2.925141 4.317885 4.260095 5.318773 5.300237 44 H 9.623449 8.116700 10.326828 8.933497 10.014645 45 H 1.085217 3.402821 2.131404 3.872232 3.388524 46 H 3.391090 1.084382 3.871933 2.149546 3.399140 47 H 2.147642 3.872439 1.084801 3.406643 2.156914 48 H 3.872005 2.148448 3.406809 1.084898 2.155888 31 32 33 34 35 31 C 0.000000 32 H 9.786515 0.000000 33 H 8.310210 3.268426 0.000000 34 H 9.944920 2.607562 1.780897 0.000000 35 H 8.241699 3.058836 4.235469 4.729400 0.000000 36 H 9.976134 2.501718 4.708761 4.530959 1.776875 37 H 9.043900 2.479629 4.850462 4.873264 1.774781 38 H 8.672918 4.031780 2.578173 3.457391 3.465735 39 H 10.510008 4.295042 4.522166 4.587461 3.518878 40 H 13.924982 4.492483 6.144380 4.650600 6.463100 41 H 12.991922 5.782749 6.598493 6.127492 5.551764 42 H 11.787012 4.886557 3.597468 2.547718 6.812555 43 H 6.635300 5.148556 4.650736 5.354439 5.913646 44 H 10.988974 6.955961 4.760866 5.185202 7.099873 45 H 4.581393 6.839549 5.918040 7.069671 6.674222 46 H 4.599687 5.560576 4.411874 5.948623 3.811274 47 H 2.671914 8.952381 7.695446 9.104724 8.166935 48 H 2.674009 8.039765 6.630015 8.288401 6.071114 36 37 38 39 40 36 H 0.000000 37 H 1.773462 0.000000 38 H 3.971393 4.806396 0.000000 39 H 3.125350 4.675815 2.428327 0.000000 40 H 4.971064 6.163709 6.053780 4.949662 0.000000 41 H 4.497053 6.266402 4.783713 2.503121 4.297162 42 H 6.389814 7.161376 4.507372 5.344668 4.609638 43 H 6.817103 5.601133 6.643999 8.327040 9.338357 44 H 7.237991 8.322836 3.671457 4.669586 7.087183 45 H 7.986198 6.715074 7.453740 9.301599 11.179166 46 H 5.516820 4.937646 4.317130 5.979400 9.461693 47 H 9.717210 8.514688 8.804582 10.736460 13.278680 48 H 7.832490 7.212939 6.389504 8.047615 11.892078 41 42 43 44 45 41 H 0.000000 42 H 6.212744 0.000000 43 H 10.468562 7.588860 0.000000 44 H 5.793324 4.162849 9.281031 0.000000 45 H 11.649129 9.224383 2.266370 10.105149 0.000000 46 H 8.455114 7.919684 4.784509 7.359682 4.294036 47 H 13.193207 11.104936 4.712733 11.259176 2.456126 48 H 10.497220 10.071414 6.340082 8.894882 4.957088 46 47 48 46 H 0.000000 47 H 4.956728 0.000000 48 H 2.484229 4.301174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758356 0.0627765 0.0597907 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.9397921977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000066 -0.000108 -0.000111 Rot= 1.000000 -0.000031 -0.000001 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 850. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1622 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 2588 2218. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196455 A.U. after 7 cycles NFock= 7 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 0.000020604 -0.000000287 0.000047841 2 9 -0.000000244 0.000007929 0.000000930 3 9 0.000011971 -0.000000536 -0.000001968 4 8 0.000011032 -0.000058673 -0.000003779 5 7 -0.000013953 -0.000042836 -0.000051613 6 7 -0.000016710 0.000014824 -0.000032636 7 7 -0.000005673 0.000010395 0.000042163 8 7 -0.000057410 0.000028978 0.000005626 9 7 0.000060585 -0.000006827 0.000024990 10 6 0.000021843 0.000032921 -0.000046789 11 6 -0.000006844 -0.000032354 0.000030096 12 6 0.000009670 -0.000005434 0.000037085 13 6 0.000003697 -0.000025737 0.000050689 14 6 0.000001165 0.000008682 0.000001258 15 6 -0.000006307 0.000000534 -0.000039356 16 6 -0.000003060 0.000006003 -0.000021978 17 6 -0.000027122 -0.000002064 -0.000032572 18 6 0.000020800 -0.000008386 0.000018945 19 6 0.000017090 -0.000004704 0.000017362 20 6 0.000032748 0.000015208 -0.000009031 21 6 0.000025843 0.000053438 0.000016998 22 6 -0.000019602 -0.000007164 -0.000018195 23 6 -0.000032529 -0.000002520 0.000006112 24 6 -0.000013800 0.000001791 0.000014896 25 6 0.000013607 -0.000008382 0.000015075 26 6 0.000000941 -0.000013016 0.000040043 27 6 0.000018580 0.000009121 -0.000036482 28 6 0.000029190 -0.000003543 0.000017936 29 6 -0.000018758 0.000011840 -0.000047078 30 6 0.000037985 -0.000016607 0.000049048 31 6 -0.000119045 0.000019757 -0.000058641 32 1 0.000004620 0.000016790 -0.000017931 33 1 -0.000004197 -0.000003407 0.000015202 34 1 -0.000001212 0.000000251 -0.000005405 35 1 0.000002652 -0.000004180 -0.000012025 36 1 0.000005920 0.000003749 0.000004191 37 1 -0.000002652 0.000006999 0.000001382 38 1 -0.000003663 0.000016115 -0.000005174 39 1 -0.000006908 -0.000001810 -0.000001292 40 1 -0.000004463 -0.000002001 0.000003174 41 1 -0.000003037 0.000001301 -0.000006737 42 1 0.000010538 -0.000013580 -0.000014474 43 1 -0.000000659 -0.000006754 0.000003666 44 1 0.000001070 -0.000006508 0.000005301 45 1 0.000003451 0.000009191 -0.000012865 46 1 0.000013109 0.000004443 0.000001102 47 1 -0.000006328 -0.000003320 0.000004988 48 1 -0.000004535 0.000000374 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119045 RMS 0.000023498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112926 RMS 0.000016107 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= -2.52D-07 DEPred=-2.77D-07 R= 9.11D-01 Trust test= 9.11D-01 RLast= 1.04D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00167 0.00371 0.00466 0.00673 0.00758 Eigenvalues --- 0.00971 0.01158 0.01277 0.01491 0.01641 Eigenvalues --- 0.01698 0.01707 0.01794 0.01868 0.01983 Eigenvalues --- 0.02073 0.02076 0.02138 0.02145 0.02169 Eigenvalues --- 0.02181 0.02182 0.02184 0.02192 0.02213 Eigenvalues --- 0.02218 0.02235 0.02243 0.02269 0.02272 Eigenvalues --- 0.02282 0.02383 0.02463 0.02474 0.02539 Eigenvalues --- 0.02565 0.02814 0.03332 0.03880 0.04872 Eigenvalues --- 0.04923 0.05405 0.05631 0.05709 0.05845 Eigenvalues --- 0.06033 0.06675 0.07915 0.09337 0.12818 Eigenvalues --- 0.14624 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16009 0.16048 0.16135 0.16254 0.16971 Eigenvalues --- 0.17692 0.18842 0.19741 0.21971 0.22314 Eigenvalues --- 0.22561 0.23024 0.23314 0.23647 0.24235 Eigenvalues --- 0.24301 0.24612 0.24794 0.24944 0.24991 Eigenvalues --- 0.25000 0.25092 0.25245 0.25459 0.26557 Eigenvalues --- 0.27281 0.27878 0.29076 0.29674 0.30009 Eigenvalues --- 0.31729 0.32467 0.33466 0.33670 0.34423 Eigenvalues --- 0.34447 0.34489 0.34598 0.34788 0.35175 Eigenvalues --- 0.35370 0.35397 0.35410 0.35476 0.35490 Eigenvalues --- 0.35557 0.35642 0.35831 0.35858 0.35989 Eigenvalues --- 0.36275 0.40497 0.41300 0.41716 0.42377 Eigenvalues --- 0.42949 0.43386 0.45192 0.45903 0.46385 Eigenvalues --- 0.46778 0.47185 0.47411 0.47609 0.47792 Eigenvalues --- 0.48050 0.48175 0.48756 0.50606 0.52760 Eigenvalues --- 0.52988 0.53938 0.55796 0.56866 0.60583 Eigenvalues --- 0.63108 0.65453 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.87569721D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73959 0.97155 -0.29560 -0.31364 -0.02345 RFO-DIIS coefs: 0.00377 -0.03727 -0.04496 Iteration 1 RMS(Cart)= 0.00124780 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30456 0.00004 -0.00024 0.00019 -0.00004 3.30452 R2 3.23539 -0.00002 0.00005 -0.00005 0.00001 3.23540 R3 2.55481 -0.00000 -0.00006 0.00004 -0.00002 2.55479 R4 2.52792 -0.00001 0.00008 -0.00007 0.00001 2.52792 R5 2.65038 -0.00000 0.00016 -0.00013 0.00002 2.65040 R6 1.84495 0.00002 0.00006 -0.00002 0.00003 1.84498 R7 2.54943 -0.00004 0.00007 -0.00008 -0.00001 2.54942 R8 2.73463 0.00003 0.00018 -0.00012 0.00006 2.73468 R9 2.53601 0.00003 -0.00011 0.00011 -0.00001 2.53600 R10 2.45074 0.00002 0.00001 0.00001 0.00002 2.45075 R11 2.59973 0.00003 -0.00012 0.00012 -0.00001 2.59972 R12 2.50028 0.00001 0.00001 -0.00001 -0.00000 2.50028 R13 2.49783 0.00001 0.00008 -0.00007 0.00001 2.49783 R14 2.55487 0.00001 -0.00012 0.00010 -0.00002 2.55485 R15 2.19625 0.00004 -0.00004 0.00004 0.00000 2.19625 R16 2.94844 -0.00000 -0.00018 0.00018 -0.00000 2.94844 R17 2.92084 0.00005 -0.00005 0.00008 0.00003 2.92087 R18 2.89761 0.00001 -0.00024 0.00027 0.00003 2.89764 R19 2.89040 -0.00001 -0.00007 0.00008 0.00001 2.89041 R20 2.84241 -0.00001 0.00002 0.00000 0.00002 2.84242 R21 2.06901 -0.00002 0.00011 -0.00013 -0.00002 2.06899 R22 2.06586 -0.00000 0.00001 -0.00001 0.00001 2.06586 R23 2.06007 -0.00000 0.00009 -0.00009 0.00000 2.06007 R24 2.63552 -0.00001 -0.00005 0.00008 0.00004 2.63555 R25 2.63822 0.00004 -0.00017 0.00016 -0.00001 2.63821 R26 2.06145 0.00001 -0.00004 0.00004 -0.00000 2.06145 R27 2.06559 -0.00001 0.00005 -0.00006 -0.00001 2.06559 R28 2.06565 -0.00001 0.00003 -0.00004 -0.00001 2.06564 R29 2.61613 -0.00001 0.00003 -0.00004 -0.00002 2.61612 R30 2.62833 -0.00002 0.00008 -0.00007 0.00002 2.62835 R31 2.04893 -0.00000 0.00001 -0.00001 -0.00000 2.04893 R32 2.59410 -0.00000 0.00004 -0.00004 0.00001 2.59410 R33 2.77718 0.00000 -0.00003 0.00005 0.00002 2.77720 R34 2.62054 0.00001 -0.00004 0.00006 0.00002 2.62056 R35 2.04725 0.00001 -0.00003 0.00004 0.00001 2.04725 R36 2.61869 0.00002 -0.00007 0.00006 -0.00002 2.61868 R37 2.04859 0.00001 -0.00004 0.00005 0.00000 2.04859 R38 2.04332 -0.00001 0.00004 -0.00004 -0.00000 2.04331 R39 2.04199 0.00000 -0.00003 0.00004 0.00000 2.04199 R40 2.64948 0.00002 -0.00006 0.00008 0.00001 2.64950 R41 2.64893 0.00004 -0.00019 0.00022 0.00003 2.64896 R42 2.04337 -0.00001 0.00003 -0.00003 -0.00000 2.04337 R43 2.61629 0.00001 0.00002 -0.00004 -0.00002 2.61627 R44 2.05076 -0.00001 0.00004 -0.00004 -0.00000 2.05076 R45 2.61810 -0.00002 0.00010 -0.00011 -0.00001 2.61809 R46 2.04918 -0.00001 0.00005 -0.00006 -0.00001 2.04917 R47 2.64909 0.00003 -0.00010 0.00013 0.00003 2.64912 R48 2.04998 -0.00000 -0.00000 0.00001 0.00000 2.04998 R49 2.64709 0.00002 -0.00009 0.00009 0.00000 2.64709 R50 2.05016 -0.00000 -0.00002 0.00003 0.00001 2.05017 R51 2.70069 -0.00003 0.00012 -0.00014 -0.00002 2.70067 A1 1.56220 -0.00001 0.00003 -0.00002 0.00001 1.56221 A2 1.87206 0.00001 0.00009 -0.00024 -0.00015 1.87191 A3 2.09657 0.00004 0.00023 -0.00011 0.00012 2.09669 A4 1.91010 -0.00002 -0.00018 0.00017 -0.00001 1.91009 A5 2.27552 -0.00002 -0.00004 -0.00005 -0.00008 2.27544 A6 1.95742 -0.00002 0.00002 -0.00002 0.00000 1.95742 A7 1.79220 0.00001 0.00025 -0.00025 0.00000 1.79220 A8 1.79032 -0.00004 0.00017 -0.00018 -0.00001 1.79031 A9 1.87355 -0.00002 -0.00000 -0.00009 -0.00009 1.87346 A10 1.90473 0.00005 0.00018 -0.00016 0.00003 1.90476 A11 1.93250 -0.00000 0.00014 -0.00007 0.00007 1.93257 A12 1.91978 -0.00002 0.00013 -0.00012 0.00001 1.91979 A13 1.90685 0.00001 -0.00019 0.00018 -0.00000 1.90685 A14 1.92576 -0.00001 -0.00025 0.00024 -0.00001 1.92575 A15 1.93922 0.00000 -0.00014 0.00014 -0.00001 1.93922 A16 1.96763 -0.00000 0.00007 -0.00006 0.00001 1.96764 A17 1.85599 -0.00001 0.00018 -0.00018 0.00001 1.85600 A18 1.91896 -0.00000 0.00006 -0.00004 0.00001 1.91898 A19 1.90455 0.00000 -0.00011 0.00012 0.00000 1.90456 A20 1.87443 0.00001 -0.00005 0.00003 -0.00002 1.87441 A21 1.94456 0.00008 0.00021 -0.00012 0.00009 1.94464 A22 1.89447 -0.00002 0.00017 -0.00010 0.00007 1.89455 A23 1.87835 -0.00003 -0.00019 0.00006 -0.00013 1.87822 A24 1.89288 -0.00001 -0.00007 0.00011 0.00004 1.89293 A25 1.94502 -0.00003 -0.00013 0.00006 -0.00007 1.94495 A26 1.90778 0.00001 0.00002 -0.00002 -0.00000 1.90778 A27 2.14867 -0.00001 -0.00031 0.00027 -0.00005 2.14863 A28 2.10480 0.00001 0.00019 -0.00015 0.00004 2.10484 A29 2.02969 -0.00001 0.00012 -0.00011 0.00001 2.02970 A30 1.92047 0.00002 -0.00013 0.00015 0.00002 1.92049 A31 1.93099 -0.00001 0.00000 -0.00002 -0.00002 1.93097 A32 1.92126 -0.00001 0.00006 -0.00008 -0.00001 1.92124 A33 1.90067 -0.00000 0.00000 -0.00000 -0.00000 1.90067 A34 1.89734 -0.00000 0.00003 -0.00002 0.00001 1.89735 A35 1.89248 0.00000 0.00004 -0.00004 -0.00000 1.89248 A36 1.98245 0.00001 0.00002 -0.00002 -0.00000 1.98245 A37 2.11070 -0.00001 0.00002 0.00001 0.00003 2.11074 A38 2.18980 0.00000 -0.00003 0.00001 -0.00003 2.18978 A39 2.08237 -0.00001 -0.00014 0.00015 0.00001 2.08238 A40 2.04247 -0.00000 0.00022 -0.00021 0.00001 2.04248 A41 2.15834 0.00001 -0.00007 0.00006 -0.00002 2.15832 A42 2.13363 0.00000 -0.00006 0.00007 0.00000 2.13364 A43 2.05309 0.00001 0.00006 -0.00003 0.00003 2.05312 A44 2.09643 -0.00001 -0.00000 -0.00003 -0.00003 2.09639 A45 2.00025 0.00000 -0.00000 0.00000 -0.00000 2.00025 A46 2.07476 0.00002 -0.00013 0.00016 0.00002 2.07478 A47 2.20816 -0.00002 0.00014 -0.00016 -0.00002 2.20814 A48 2.04920 -0.00000 -0.00001 0.00001 0.00000 2.04920 A49 2.11134 0.00000 -0.00001 0.00002 0.00001 2.11136 A50 2.12265 0.00000 0.00002 -0.00003 -0.00002 2.12263 A51 2.06780 -0.00000 -0.00001 -0.00000 -0.00001 2.06779 A52 2.12248 0.00000 -0.00004 0.00003 -0.00000 2.12247 A53 2.09291 0.00000 0.00005 -0.00003 0.00002 2.09292 A54 1.92828 0.00004 0.00002 -0.00001 0.00001 1.92829 A55 2.14397 -0.00003 0.00014 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3.14027 D26 0.00925 -0.00001 -0.00022 0.00001 -0.00021 0.00904 D27 -3.13995 -0.00000 -0.00010 0.00008 -0.00002 -3.13997 D28 -0.00835 0.00001 0.00013 -0.00005 0.00009 -0.00826 D29 3.13882 0.00000 0.00010 -0.00009 0.00001 3.13883 D30 -0.90617 0.00001 -0.00008 -0.00011 -0.00018 -0.90636 D31 1.25698 0.00001 -0.00006 -0.00010 -0.00017 1.25681 D32 -2.97663 0.00001 0.00003 -0.00021 -0.00019 -2.97682 D33 -2.97656 -0.00002 -0.00037 0.00020 -0.00016 -2.97672 D34 -0.81341 -0.00002 -0.00035 0.00021 -0.00015 -0.81355 D35 1.23617 -0.00002 -0.00026 0.00010 -0.00017 1.23600 D36 1.19030 0.00001 -0.00002 -0.00014 -0.00016 1.19015 D37 -2.92973 0.00000 -0.00000 -0.00014 -0.00014 -2.92987 D38 -0.88016 0.00000 0.00009 -0.00025 -0.00016 -0.88031 D39 1.17223 0.00002 0.00020 0.00006 0.00026 1.17249 D40 -0.91185 0.00000 -0.00009 0.00018 0.00009 -0.91176 D41 -3.01265 0.00002 0.00001 0.00010 0.00011 -3.01255 D42 -3.05983 0.00001 0.00039 -0.00022 0.00016 -3.05967 D43 1.13927 -0.00001 0.00009 -0.00010 -0.00001 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-0.00000 0.00014 0.00004 0.00017 -1.02682 D63 1.93085 -0.00000 -0.00052 0.00001 -0.00051 1.93034 D64 -1.23522 -0.00000 -0.00037 -0.00010 -0.00047 -1.23569 D65 -2.17804 -0.00000 -0.00061 0.00011 -0.00050 -2.17854 D66 0.93907 -0.00000 -0.00047 0.00001 -0.00046 0.93861 D67 -0.10781 0.00000 -0.00074 0.00024 -0.00051 -0.10831 D68 3.00930 0.00000 -0.00060 0.00014 -0.00046 3.00884 D69 0.00121 0.00000 -0.00003 -0.00003 -0.00006 0.00115 D70 -3.14005 0.00000 0.00000 -0.00006 -0.00006 -3.14011 D71 3.13638 0.00001 -0.00022 0.00020 -0.00003 3.13635 D72 -0.00489 0.00000 -0.00019 0.00017 -0.00002 -0.00491 D73 3.13914 0.00000 -0.00007 0.00013 0.00005 3.13919 D74 0.00643 0.00000 0.00002 0.00005 0.00007 0.00650 D75 0.00380 -0.00000 0.00012 -0.00010 0.00002 0.00382 D76 -3.12890 -0.00000 0.00021 -0.00017 0.00004 -3.12887 D77 -3.13900 -0.00001 0.00015 -0.00014 0.00001 -3.13899 D78 0.00277 -0.00000 0.00008 -0.00008 0.00000 0.00277 D79 0.00227 -0.00000 0.00012 -0.00011 0.00000 0.00228 D80 -3.13914 0.00000 0.00005 -0.00006 -0.00001 -3.13914 D81 -0.00024 -0.00000 0.00002 -0.00003 -0.00000 -0.00024 D82 -3.14121 0.00000 -0.00005 0.00006 0.00001 -3.14120 D83 3.13225 -0.00000 -0.00007 0.00005 -0.00002 3.13223 D84 -0.00872 0.00000 -0.00014 0.00013 -0.00001 -0.00873 D85 0.00233 -0.00000 -0.00030 0.00027 -0.00003 0.00230 D86 -3.13367 -0.00000 -0.00024 0.00007 -0.00017 -3.13384 D87 3.13802 -0.00000 0.00008 -0.00002 0.00005 3.13808 D88 0.00202 -0.00000 0.00014 -0.00023 -0.00008 0.00194 D89 -3.03165 -0.00001 -0.00075 -0.00047 -0.00122 -3.03287 D90 0.11080 -0.00001 -0.00075 -0.00047 -0.00122 0.10958 D91 0.11607 -0.00001 -0.00115 -0.00016 -0.00131 0.11476 D92 -3.02467 -0.00001 -0.00114 -0.00017 -0.00131 -3.02597 D93 3.14152 -0.00000 0.00009 -0.00009 -0.00000 3.14151 D94 0.00166 -0.00000 0.00004 -0.00002 0.00002 0.00167 D95 -0.00026 -0.00000 0.00015 -0.00015 0.00001 -0.00026 D96 -3.14012 -0.00000 0.00010 -0.00008 0.00003 -3.14009 D97 3.14072 0.00000 -0.00015 0.00016 0.00000 3.14072 D98 -0.00263 0.00000 -0.00011 0.00009 -0.00002 -0.00264 D99 -0.00149 0.00000 -0.00008 0.00008 -0.00001 -0.00150 D100 3.13835 -0.00000 -0.00003 0.00001 -0.00003 3.13833 D101 -3.13548 -0.00000 -0.00004 -0.00004 -0.00008 -3.13556 D102 0.01499 -0.00000 -0.00005 -0.00012 -0.00018 0.01481 D103 0.00526 -0.00000 -0.00005 -0.00003 -0.00008 0.00517 D104 -3.12746 -0.00000 -0.00006 -0.00012 -0.00018 -3.12764 D105 3.13643 0.00000 0.00002 0.00005 0.00007 3.13649 D106 -0.00321 0.00000 0.00004 0.00004 0.00008 -0.00314 D107 -0.00434 0.00000 0.00003 0.00005 0.00007 -0.00427 D108 3.13921 0.00000 0.00004 0.00004 0.00008 3.13929 D109 -0.00260 0.00000 0.00004 0.00001 0.00004 -0.00255 D110 -3.14003 -0.00000 0.00001 -0.00003 -0.00001 -3.14004 D111 3.13025 0.00000 0.00005 0.00009 0.00014 3.13039 D112 -0.00718 0.00000 0.00002 0.00006 0.00008 -0.00710 D113 0.00077 -0.00000 0.00001 -0.00003 -0.00002 0.00075 D114 -3.13961 -0.00000 -0.00001 -0.00000 -0.00002 -3.13963 D115 3.14038 -0.00000 -0.00001 -0.00002 -0.00003 3.14035 D116 -0.00001 -0.00000 -0.00003 0.00001 -0.00002 -0.00003 D117 -0.00106 -0.00000 0.00000 0.00001 0.00001 -0.00105 D118 -3.14090 -0.00000 -0.00000 -0.00002 -0.00002 -3.14092 D119 3.13640 0.00000 0.00003 0.00004 0.00007 3.13647 D120 -0.00344 0.00000 0.00002 0.00001 0.00003 -0.00341 D121 0.00196 0.00000 -0.00003 0.00000 -0.00002 0.00194 D122 -3.14139 0.00000 -0.00002 0.00003 0.00001 -3.14137 D123 -3.14083 0.00000 -0.00000 -0.00002 -0.00002 -3.14086 D124 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00099 Item Value Threshold Converged? Maximum Force 0.000113 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.006802 0.000006 NO RMS Displacement 0.001248 0.000004 NO Predicted change in Energy=-2.655802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741932 -1.721329 2.572607 2 9 0 -3.562943 -1.079189 1.751368 3 9 0 -7.003344 -1.085752 -1.414749 4 8 0 -0.860782 0.261482 -1.266989 5 7 0 -2.107483 2.032564 0.711774 6 7 0 1.543167 -1.031607 0.240892 7 7 0 -1.803880 2.729478 -0.402763 8 7 0 -3.487459 3.731149 0.711631 9 7 0 8.625225 0.979267 -1.666286 10 6 0 -1.548382 -0.219819 -0.143310 11 6 0 -0.888429 -1.574675 0.260661 12 6 0 -1.410634 0.799847 1.010107 13 6 0 -3.027354 -0.455954 -0.472082 14 6 0 -0.801503 -2.523464 -0.935889 15 6 0 0.472959 -1.397775 0.875304 16 6 0 -3.961697 -0.871240 0.476422 17 6 0 -3.505877 -0.266536 -1.769843 18 6 0 2.642535 -0.977673 1.066159 19 6 0 -5.298864 -1.089477 0.192009 20 6 0 -4.839382 -0.473376 -2.106710 21 6 0 -3.114144 2.640473 1.358323 22 6 0 2.393977 -1.318914 2.372371 23 6 0 -5.715933 -0.881616 -1.114093 24 6 0 3.935516 -0.568331 0.500072 25 6 0 -2.661130 3.736319 -0.358403 26 6 0 5.119376 -0.614395 1.249812 27 6 0 3.993130 -0.117263 -0.825889 28 6 0 6.325311 -0.217028 0.697931 29 6 0 5.194780 0.281714 -1.388272 30 6 0 6.370469 0.235377 -0.628145 31 6 0 7.613517 0.645643 -1.201668 32 1 0 -1.536883 -2.017841 1.023445 33 1 0 -0.349782 1.024738 1.148394 34 1 0 -1.819979 0.406411 1.940731 35 1 0 -0.138693 -2.107047 -1.695677 36 1 0 -1.789798 -2.680395 -1.375694 37 1 0 -0.406559 -3.492138 -0.618815 38 1 0 -1.041024 1.219044 -1.328554 39 1 0 -2.795367 0.044645 -2.527426 40 1 0 -5.987971 -1.409989 0.964066 41 1 0 -5.199758 -0.323480 -3.118078 42 1 0 -3.530428 2.263101 2.282148 43 1 0 3.076468 -1.350228 3.209550 44 1 0 -2.680892 4.498182 -1.125468 45 1 0 5.105500 -0.971650 2.274444 46 1 0 3.076739 -0.084459 -1.404698 47 1 0 7.236813 -0.257271 1.284740 48 1 0 5.230537 0.631289 -2.414689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429303 0.000000 3 F 8.734545 4.675543 0.000000 4 O 4.608983 4.267265 6.290306 0.000000 5 N 5.066910 3.589167 6.181865 2.933683 0.000000 6 N 2.560193 5.325051 8.705569 3.118454 4.789375 7 N 5.928210 4.715986 6.527980 2.779807 1.349095 8 N 7.147062 4.922001 6.331310 4.780476 2.188498 9 N 9.349211 12.824549 15.766412 9.521501 11.043352 10 C 3.856977 2.895994 5.667717 1.402533 2.473256 11 C 2.832786 3.101731 6.359106 2.388714 3.834288 12 C 3.664870 2.951724 6.380739 2.403610 1.447133 13 C 5.007876 2.370444 4.134461 2.416739 2.905236 14 C 3.916013 4.114952 6.384290 2.805186 5.017745 15 C 1.748676 4.142160 7.825395 3.020169 4.295654 16 C 5.219269 1.351937 3.588058 3.733393 3.453343 17 C 6.246372 3.614220 3.609638 2.743755 3.660572 18 C 2.536671 6.244019 9.960400 4.387746 5.634695 19 C 6.523626 2.333480 2.342422 4.863162 4.494687 20 C 7.389483 4.108658 2.352987 4.132119 4.656915 21 C 5.947195 3.767199 6.058099 4.198750 1.341993 22 C 1.712100 5.993998 10.134411 5.131866 5.852617 23 C 7.483374 3.589605 1.337720 4.990245 4.984691 24 C 3.977911 7.619291 11.117235 5.178375 6.582348 25 C 7.068067 5.334184 6.574425 4.017620 2.086765 26 C 4.705008 8.709205 12.421047 6.547040 7.715138 27 C 4.969214 8.041256 11.054736 4.888607 6.648582 28 C 6.078771 9.981514 13.522986 7.465240 8.727707 29 C 6.287177 9.402506 12.274564 6.056810 7.797353 30 C 6.764166 10.298681 13.461909 7.259462 8.769317 31 C 8.189407 11.687974 14.720590 8.483254 10.004132 32 H 2.771429 2.348587 6.057705 3.301290 4.102256 33 H 3.280413 3.887736 7.435977 2.584135 2.072646 34 H 3.389681 2.297996 6.352406 3.351198 2.058486 35 H 4.375217 4.966297 6.945891 2.512990 5.177677 36 H 4.787332 3.935279 5.452107 3.086994 5.164342 37 H 3.826221 4.626322 7.066950 3.836159 5.931774 38 H 5.200364 4.596506 6.392869 0.976321 2.441739 39 H 6.453021 4.490017 4.496991 2.319124 3.862308 40 H 6.926466 2.570998 2.606698 5.836051 5.193554 41 H 8.345151 5.192471 2.595248 4.753464 5.457186 42 H 5.849197 3.384330 6.078077 4.871331 2.131665 43 H 2.448157 6.803054 11.093093 6.175674 6.674991 44 H 8.004611 6.337291 7.067362 4.613291 3.127864 45 H 4.437527 8.684876 12.658881 7.046906 7.968335 46 H 4.893835 7.418600 10.129697 3.955087 5.986434 47 H 6.781265 10.841034 14.517428 8.505967 9.637816 48 H 7.110239 9.879628 12.394190 6.209520 8.098449 6 7 8 9 10 6 N 0.000000 7 N 5.075705 0.000000 8 N 6.943532 2.253809 0.000000 9 N 7.605031 10.650163 12.646915 0.000000 10 C 3.219361 2.971692 4.483424 10.356618 0.000000 11 C 2.491581 4.450159 5.925377 10.037199 1.560245 12 C 3.559614 2.423700 3.604833 10.388154 1.545660 13 C 4.661477 3.413015 4.375466 11.801211 1.533366 14 C 3.017934 5.374234 7.003489 10.082946 2.548095 15 C 1.296883 4.883818 6.482095 8.863942 2.551661 16 C 5.512234 4.288859 4.632732 12.901403 2.575366 17 C 5.488281 3.706993 4.705267 12.195343 2.545501 18 C 1.375713 5.972547 7.737927 6.862103 4.427295 19 C 6.842451 5.210862 5.175870 14.199057 3.864565 20 C 6.823473 4.730326 5.239157 13.549900 3.840561 21 C 6.035178 2.196847 1.321797 12.236040 3.589956 22 C 2.312926 6.458549 7.927956 7.773084 4.804046 23 C 7.386001 5.371234 5.438471 14.471925 4.329997 24 C 2.450537 6.680668 8.580841 5.392731 5.532498 25 C 6.385013 1.323092 1.351968 11.691609 4.115277 26 C 3.739152 7.864094 9.656655 4.830566 6.823157 27 C 2.824246 6.472118 8.551810 4.833730 5.584334 28 C 4.872507 8.716489 10.577275 3.508596 7.918506 29 C 4.208713 7.479574 9.575462 3.511670 6.875442 30 C 5.065897 8.549346 10.544864 2.591338 7.946726 31 C 6.460906 9.678223 11.679586 1.162208 9.263344 32 H 3.327424 4.964111 6.078886 10.930954 2.143440 33 H 2.938600 2.725184 4.166585 9.406129 2.157328 34 H 4.033374 3.299827 3.917276 11.065308 2.192979 35 H 2.781281 5.276027 7.148000 9.291526 2.821116 36 H 4.054690 5.496683 6.953192 11.043110 2.762515 37 H 3.254956 6.380259 7.964792 10.132314 3.498276 38 H 3.769169 1.928847 4.056854 9.675120 1.931979 39 H 5.257830 3.564487 4.955884 11.491083 2.703501 40 H 7.575235 6.042352 5.722550 15.039042 4.727868 41 H 7.566449 5.312765 5.834266 13.961913 4.710895 42 H 6.384606 3.226022 2.150240 12.845165 3.997030 43 H 3.356406 7.315094 8.668628 7.745258 5.823120 44 H 7.091416 2.102324 2.147981 11.853419 4.950429 45 H 4.102334 8.282833 9.919558 5.632397 7.119335 46 H 2.440676 5.722112 7.882030 5.655585 4.795953 47 H 5.840105 9.669668 11.456262 3.487874 8.900583 48 H 4.838805 7.611391 9.766599 3.493581 7.199811 11 12 13 14 15 11 C 0.000000 12 C 2.544154 0.000000 13 C 2.522588 2.527391 0.000000 14 C 1.529539 3.899017 3.073130 0.000000 15 C 1.504146 2.897522 3.867126 2.484321 0.000000 16 C 3.160119 3.096010 1.394675 3.835531 4.483583 17 C 3.561630 3.640788 1.396082 3.619784 4.909953 18 C 3.670551 4.426160 5.897967 4.273062 2.218101 19 C 4.437575 4.399678 2.449924 4.853322 5.820299 20 C 4.735751 4.805409 2.440442 4.677408 6.161808 21 C 4.891436 2.532017 3.598024 6.105568 5.422920 22 C 3.911384 4.562891 6.182754 4.754641 2.436748 23 C 5.067057 5.086762 2.796752 5.184500 6.521234 24 C 4.933608 5.541963 7.031306 5.322018 3.580234 25 C 5.633149 3.472669 4.209774 6.555653 6.140315 26 C 6.163950 6.685698 8.328219 6.593834 4.726853 27 C 5.209056 5.780367 7.037549 5.365670 4.114047 28 C 7.353398 7.808734 9.428593 7.666844 5.972910 29 C 6.570434 7.046430 8.305845 6.635442 5.499097 30 C 7.533782 7.971703 9.424509 7.690454 6.301442 31 C 8.907936 9.292525 10.722591 8.995913 7.712130 32 H 1.094864 2.820546 2.626328 2.153005 2.108528 33 H 2.799135 1.093208 3.462337 4.139810 2.572946 34 H 2.759551 1.090144 2.832506 4.230414 3.106089 35 H 2.161663 4.170028 3.545090 1.090870 2.736262 36 H 2.170885 4.236496 2.701148 1.093062 3.439793 37 H 2.163872 4.699222 4.013541 1.093090 2.718879 38 H 3.217726 2.404512 2.735813 3.770666 3.741241 39 H 3.745936 3.873236 2.128111 3.619899 4.933670 40 H 5.150459 5.083061 3.426070 5.634634 6.461551 41 H 5.618623 5.715001 3.426103 5.380197 7.020037 42 H 5.078887 2.872756 3.902836 6.380752 5.604313 43 H 4.946385 5.440078 7.184064 5.796534 3.497031 44 H 6.481811 4.455550 5.009033 7.271283 6.979411 45 H 6.351861 6.869989 8.599573 6.899786 4.857943 46 H 4.551563 5.172020 6.186092 4.605354 3.701741 47 H 8.294809 8.716149 10.415326 8.641837 6.871544 48 H 7.033173 7.474141 8.552694 6.965976 6.129903 16 17 18 19 20 16 C 0.000000 17 C 2.370474 0.000000 18 C 6.631365 6.808200 0.000000 19 C 1.384389 2.782247 7.990147 0.000000 20 C 2.757027 1.390862 8.142511 2.423802 0.000000 21 C 3.718632 4.288307 6.805564 4.477255 4.967792 22 C 6.647528 7.285170 1.372740 7.999152 8.549771 23 C 2.367950 2.385934 8.638675 1.386743 1.385746 24 C 7.903056 7.785751 1.469631 9.254203 9.154406 25 C 4.859837 4.327656 7.237400 5.527106 5.052019 26 C 9.117565 9.145179 2.510068 10.482575 10.510137 27 C 8.095911 7.559659 2.478762 9.398004 8.931998 28 C 10.310170 10.136302 3.778494 11.667844 11.514430 29 C 9.415279 8.726259 3.758224 10.700188 10.088148 30 C 10.449800 9.954777 4.270791 11.772902 11.329132 31 C 11.794173 11.171205 5.699901 13.102770 12.535789 32 H 2.737454 3.840113 4.307122 3.963036 4.805179 33 H 4.134273 4.488254 3.601441 5.466076 5.744262 34 H 2.891980 4.130794 4.753377 4.171132 5.125680 35 H 4.567341 3.838087 4.079026 5.588039 4.993426 36 H 3.379427 2.987808 5.339240 4.159599 3.834746 37 H 4.550567 4.618998 4.296353 5.510433 5.565669 38 H 4.019647 2.911560 4.912111 5.076474 4.230524 39 H 3.349967 1.084247 6.597709 3.866402 2.150197 40 H 2.152633 3.865557 8.641929 1.083359 3.409717 41 H 3.840998 2.165690 8.912764 3.399007 1.084068 42 H 3.642902 4.776850 7.077197 4.328490 5.335143 43 H 7.565394 8.324422 2.218382 8.906163 9.575603 44 H 5.747800 4.878356 7.945257 6.309632 5.508022 45 H 9.244297 9.539876 2.743389 10.611372 10.878578 46 H 7.327839 6.595249 2.662987 8.585468 7.956698 47 H 11.244420 11.168525 4.655551 12.610703 12.545243 48 H 9.752604 8.806068 4.626318 10.982905 10.135008 21 22 23 24 25 21 C 0.000000 22 C 6.858895 0.000000 23 C 5.028644 8.838399 0.000000 24 C 7.792992 2.538743 9.790512 0.000000 25 C 2.086444 7.652883 5.588221 7.923555 0.000000 26 C 8.854196 3.030558 11.093393 1.402055 9.058219 27 C 7.930274 3.772283 9.743367 1.401768 7.703754 28 C 9.884571 4.412855 12.194944 2.423569 9.874255 29 C 9.063429 4.954689 10.975982 2.423668 8.643509 30 C 9.984409 5.218372 12.147630 2.801396 9.690156 31 C 11.207838 6.623959 13.416946 4.230526 10.762516 32 H 4.929481 4.214233 4.829548 5.685256 6.023603 33 H 3.208795 3.810386 6.127692 4.617572 3.868519 34 H 2.646714 4.573892 5.115605 6.012598 4.133018 35 H 6.381158 4.856396 5.739819 4.877308 6.503532 36 H 6.127021 5.779758 4.326497 6.384241 6.555023 37 H 6.989207 4.638221 5.937135 5.352959 7.576378 38 H 3.679347 5.651311 5.129672 5.595046 3.146841 39 H 4.683907 7.266126 3.374193 7.405826 4.283823 40 H 4.982024 8.499922 2.161464 9.969918 6.269073 41 H 5.759598 9.423414 2.143340 9.828743 5.526519 42 H 1.081274 6.923695 5.118607 8.181266 3.146197 43 H 7.594499 1.080575 9.809169 2.947981 8.457144 44 H 3.131774 8.475128 6.176879 8.490512 1.081302 45 H 9.024924 2.735423 11.339916 2.163313 9.456077 46 H 7.306612 4.031909 8.833515 2.144710 6.972533 47 H 10.749170 5.075735 13.187791 3.407496 10.798979 48 H 9.375828 5.896211 11.126798 3.407639 8.726278 26 27 28 29 30 26 C 0.000000 27 C 2.413318 0.000000 28 C 1.384469 2.787660 0.000000 29 C 2.787146 1.385431 2.424683 0.000000 30 C 2.411238 2.411471 1.401851 1.400779 0.000000 31 C 3.717283 3.718930 2.451969 2.453070 1.429131 32 H 6.806371 6.132966 8.072359 7.511299 8.386355 33 H 5.710406 4.905390 6.804541 6.142388 6.995781 34 H 7.047983 6.459153 8.263110 7.765608 8.585559 35 H 6.208962 4.667734 7.147369 5.852061 6.999697 36 H 7.674525 6.349346 8.730584 7.586738 8.697730 37 H 6.504547 5.548868 7.601200 6.797722 7.734505 38 H 6.925316 5.232696 7.773792 6.306141 7.509221 39 H 8.794601 7.000367 9.677715 8.074424 9.362488 40 H 11.139469 10.222400 12.373799 11.552025 12.568747 41 H 11.209265 9.476595 12.140860 10.554853 11.848301 42 H 9.174138 8.481153 10.285736 9.670942 10.517092 43 H 2.924978 4.318013 4.259971 5.318876 5.300235 44 H 9.624167 8.120016 10.328102 8.937219 10.017284 45 H 1.085216 3.402853 2.131382 3.872258 3.388523 46 H 3.391109 1.084375 3.871930 2.149523 3.399115 47 H 2.147626 3.872445 1.084804 3.406669 2.156938 48 H 3.872035 2.148439 3.406843 1.084903 2.155906 31 32 33 34 35 31 C 0.000000 32 H 9.786475 0.000000 33 H 8.311477 3.268349 0.000000 34 H 9.945992 2.607403 1.780900 0.000000 35 H 8.241245 3.058843 4.235726 4.729446 0.000000 36 H 9.975729 2.501763 4.708787 4.530779 1.776870 37 H 9.043372 2.479557 4.850610 4.873163 1.774785 38 H 8.674444 4.031774 2.578923 3.457653 3.465814 39 H 10.510171 4.294918 4.522512 4.587666 3.518452 40 H 13.925391 4.492794 6.144187 4.650305 6.463295 41 H 12.991992 5.782709 6.598692 6.127576 5.551461 42 H 11.787309 4.887230 3.596588 2.547449 6.813601 43 H 6.635296 5.148569 4.650594 5.354520 5.913652 44 H 10.991940 6.955943 4.761232 5.185107 7.100491 45 H 4.581391 6.839646 5.917234 7.069136 6.674769 46 H 4.599633 5.560517 4.414708 5.950689 3.809795 47 H 2.671962 8.952409 7.695360 9.104740 8.167169 48 H 2.673990 8.039690 6.632520 8.290358 6.069933 36 37 38 39 40 36 H 0.000000 37 H 1.773455 0.000000 38 H 3.970959 4.806404 0.000000 39 H 3.124660 4.675258 2.427802 0.000000 40 H 4.971223 6.163847 6.053115 4.949666 0.000000 41 H 4.496529 6.265897 4.782974 2.503095 4.297171 42 H 6.391225 7.162187 4.508254 5.347323 4.611773 43 H 6.817210 5.601396 6.644493 8.326884 9.338620 44 H 7.238000 8.323131 3.671942 4.670394 7.085860 45 H 7.986767 6.716145 7.453892 9.301317 11.179191 46 H 5.515697 4.935915 4.319826 5.979867 9.462401 47 H 9.717466 8.515223 8.805192 10.736312 13.278799 48 H 7.831466 7.211426 6.391997 8.048104 11.892759 41 42 43 44 45 41 H 0.000000 42 H 6.216068 0.000000 43 H 10.468476 7.587311 0.000000 44 H 5.793411 4.162829 9.281351 0.000000 45 H 11.648938 9.221872 2.265991 10.104770 0.000000 46 H 8.455365 7.922028 4.784710 7.364027 4.294073 47 H 13.193085 11.103178 4.712528 11.259854 2.456084 48 H 10.497494 10.073609 6.340228 8.899757 4.957118 46 47 48 46 H 0.000000 47 H 4.956728 0.000000 48 H 2.484194 4.301216 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758394 0.0627645 0.0597889 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8808060190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000006 -0.000000 0.000028 Rot= 1.000000 -0.000018 0.000005 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2309 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 818 240. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196470 A.U. after 7 cycles NFock= 7 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 0.000023677 -0.000007349 0.000056412 2 9 0.000001063 0.000002092 0.000004989 3 9 0.000013921 0.000000461 -0.000002363 4 8 -0.000018101 -0.000030611 -0.000001129 5 7 0.000007447 -0.000037693 -0.000038116 6 7 -0.000019740 0.000007696 -0.000031592 7 7 -0.000005493 -0.000003090 0.000034748 8 7 -0.000048158 0.000032958 0.000017653 9 7 0.000023009 0.000018299 -0.000038391 10 6 0.000023015 0.000035888 -0.000047428 11 6 -0.000003682 -0.000030194 0.000031852 12 6 0.000001356 -0.000004154 0.000031956 13 6 0.000005499 -0.000023313 0.000065896 14 6 0.000001119 0.000011989 0.000007811 15 6 -0.000001647 0.000009756 -0.000054574 16 6 0.000005371 0.000012123 -0.000037523 17 6 -0.000028818 -0.000004035 -0.000034158 18 6 0.000028225 -0.000004238 0.000019009 19 6 0.000008937 -0.000005198 0.000009816 20 6 0.000039789 0.000015980 -0.000009735 21 6 0.000002034 0.000044502 0.000003995 22 6 -0.000026140 -0.000005331 -0.000019027 23 6 -0.000037325 -0.000007053 0.000014517 24 6 -0.000019745 0.000003991 0.000005918 25 6 0.000016770 -0.000012090 0.000003034 26 6 -0.000006577 -0.000012945 0.000029888 27 6 0.000010151 0.000002661 -0.000022283 28 6 0.000050363 0.000004814 0.000009768 29 6 -0.000021701 0.000007605 -0.000030522 30 6 -0.000009188 0.000007632 -0.000022709 31 6 -0.000032496 -0.000030765 0.000076565 32 1 -0.000003120 0.000014024 -0.000014245 33 1 -0.000004182 -0.000003235 0.000007705 34 1 0.000007053 0.000000100 -0.000003600 35 1 0.000002940 -0.000003828 -0.000011024 36 1 0.000004736 0.000002497 0.000003461 37 1 -0.000000473 0.000005451 0.000001036 38 1 0.000009328 0.000003528 -0.000001312 39 1 -0.000005355 -0.000000070 -0.000000958 40 1 -0.000002738 -0.000000936 0.000002239 41 1 -0.000003046 0.000001094 -0.000004617 42 1 0.000011308 -0.000017884 -0.000013566 43 1 -0.000002865 -0.000006014 0.000002726 44 1 0.000000660 -0.000004158 0.000005683 45 1 0.000004610 0.000008505 -0.000014204 46 1 0.000007725 0.000002598 0.000002312 47 1 -0.000006118 -0.000001760 0.000000869 48 1 -0.000003395 -0.000000298 0.000003220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076565 RMS 0.000020615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056933 RMS 0.000011881 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= -1.50D-07 DEPred=-2.66D-07 R= 5.64D-01 Trust test= 5.64D-01 RLast= 5.81D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00161 0.00370 0.00466 0.00680 0.00760 Eigenvalues --- 0.00972 0.01178 0.01279 0.01489 0.01654 Eigenvalues --- 0.01703 0.01715 0.01798 0.01850 0.01987 Eigenvalues --- 0.02072 0.02076 0.02138 0.02145 0.02171 Eigenvalues --- 0.02181 0.02182 0.02182 0.02193 0.02212 Eigenvalues --- 0.02218 0.02236 0.02244 0.02270 0.02273 Eigenvalues --- 0.02282 0.02382 0.02463 0.02520 0.02560 Eigenvalues --- 0.02592 0.02807 0.03875 0.04871 0.04930 Eigenvalues --- 0.05405 0.05628 0.05706 0.05826 0.05874 Eigenvalues --- 0.06536 0.07155 0.08108 0.09327 0.12812 Eigenvalues --- 0.14682 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16020 0.16054 0.16149 0.16298 0.16972 Eigenvalues --- 0.17671 0.18898 0.19938 0.21976 0.22328 Eigenvalues --- 0.22621 0.22978 0.23333 0.23671 0.24156 Eigenvalues --- 0.24347 0.24627 0.24917 0.24940 0.24999 Eigenvalues --- 0.25010 0.25182 0.25266 0.25710 0.26492 Eigenvalues --- 0.27207 0.27812 0.29064 0.29605 0.29882 Eigenvalues --- 0.31519 0.32345 0.33526 0.33694 0.34426 Eigenvalues --- 0.34444 0.34476 0.34531 0.34767 0.35189 Eigenvalues --- 0.35383 0.35403 0.35439 0.35465 0.35494 Eigenvalues --- 0.35530 0.35614 0.35839 0.35859 0.35969 Eigenvalues --- 0.36272 0.40366 0.41203 0.41698 0.42382 Eigenvalues --- 0.42938 0.43378 0.45230 0.46045 0.46092 Eigenvalues --- 0.46742 0.47024 0.47585 0.47607 0.47678 Eigenvalues --- 0.48091 0.48178 0.48735 0.49503 0.52462 Eigenvalues --- 0.52986 0.53913 0.55522 0.56921 0.60703 Eigenvalues --- 0.63375 0.65367 1.26777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.18009420D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73738 0.29359 0.21532 -0.16581 -0.11619 RFO-DIIS coefs: 0.01613 0.02610 -0.00643 -0.00010 Iteration 1 RMS(Cart)= 0.00054470 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30452 0.00005 -0.00003 0.00012 0.00009 3.30461 R2 3.23540 -0.00002 0.00004 -0.00009 -0.00004 3.23536 R3 2.55479 0.00000 0.00001 -0.00000 0.00001 2.55480 R4 2.52792 -0.00001 -0.00002 0.00000 -0.00002 2.52790 R5 2.65040 -0.00001 0.00003 -0.00004 -0.00002 2.65039 R6 1.84498 0.00000 0.00001 -0.00001 0.00000 1.84498 R7 2.54942 -0.00004 0.00006 -0.00010 -0.00004 2.54938 R8 2.73468 0.00001 0.00001 -0.00000 0.00001 2.73469 R9 2.53600 0.00003 -0.00002 0.00005 0.00003 2.53603 R10 2.45075 0.00001 -0.00003 0.00004 0.00001 2.45076 R11 2.59972 0.00003 -0.00002 0.00006 0.00004 2.59976 R12 2.50028 0.00001 -0.00000 0.00001 0.00000 2.50029 R13 2.49783 0.00001 0.00001 0.00000 0.00001 2.49784 R14 2.55485 0.00002 -0.00003 0.00006 0.00003 2.55488 R15 2.19625 0.00004 -0.00001 0.00004 0.00002 2.19628 R16 2.94844 -0.00000 0.00005 -0.00003 0.00002 2.94845 R17 2.92087 0.00003 -0.00001 0.00008 0.00006 2.92094 R18 2.89764 0.00000 -0.00005 0.00008 0.00003 2.89767 R19 2.89041 -0.00001 0.00001 -0.00002 -0.00001 2.89040 R20 2.84242 -0.00001 0.00001 -0.00003 -0.00001 2.84241 R21 2.06899 -0.00001 0.00003 -0.00006 -0.00003 2.06896 R22 2.06586 -0.00000 0.00000 -0.00001 -0.00000 2.06586 R23 2.06007 -0.00001 0.00003 -0.00005 -0.00002 2.06005 R24 2.63555 -0.00002 -0.00002 0.00000 -0.00002 2.63554 R25 2.63821 0.00004 -0.00003 0.00008 0.00005 2.63827 R26 2.06145 0.00001 -0.00001 0.00003 0.00001 2.06146 R27 2.06559 -0.00001 0.00001 -0.00003 -0.00002 2.06557 R28 2.06564 -0.00000 0.00001 -0.00002 -0.00001 2.06563 R29 2.61612 -0.00000 -0.00000 -0.00000 -0.00001 2.61611 R30 2.62835 -0.00002 0.00001 -0.00004 -0.00003 2.62832 R31 2.04893 -0.00000 0.00000 -0.00001 -0.00001 2.04892 R32 2.59410 -0.00000 -0.00000 -0.00000 -0.00001 2.59410 R33 2.77720 -0.00000 0.00000 0.00000 0.00000 2.77720 R34 2.62056 0.00001 0.00000 0.00001 0.00002 2.62058 R35 2.04725 0.00000 -0.00001 0.00002 0.00001 2.04726 R36 2.61868 0.00003 -0.00001 0.00004 0.00003 2.61871 R37 2.04859 0.00001 -0.00001 0.00002 0.00001 2.04861 R38 2.04331 -0.00001 0.00002 -0.00004 -0.00002 2.04329 R39 2.04199 0.00000 -0.00000 0.00001 0.00001 2.04200 R40 2.64950 0.00002 -0.00003 0.00006 0.00003 2.64953 R41 2.64896 0.00002 -0.00002 0.00008 0.00005 2.64901 R42 2.04337 -0.00001 0.00002 -0.00003 -0.00001 2.04336 R43 2.61627 0.00001 -0.00001 0.00002 0.00001 2.61627 R44 2.05076 -0.00002 0.00002 -0.00005 -0.00003 2.05073 R45 2.61809 -0.00001 0.00001 -0.00004 -0.00003 2.61806 R46 2.04917 -0.00001 0.00001 -0.00003 -0.00002 2.04915 R47 2.64912 0.00001 -0.00001 0.00004 0.00003 2.64914 R48 2.04998 -0.00000 0.00001 -0.00001 -0.00000 2.04998 R49 2.64709 0.00002 -0.00002 0.00006 0.00003 2.64712 R50 2.05017 -0.00000 0.00000 -0.00001 -0.00000 2.05017 R51 2.70067 -0.00003 0.00003 -0.00008 -0.00005 2.70061 A1 1.56221 -0.00001 0.00002 -0.00005 -0.00003 1.56218 A2 1.87191 0.00001 0.00011 -0.00010 0.00001 1.87192 A3 2.09669 0.00002 0.00005 0.00001 0.00006 2.09675 A4 1.91009 -0.00002 -0.00005 0.00002 -0.00003 1.91006 A5 2.27544 -0.00000 0.00000 -0.00002 -0.00001 2.27543 A6 1.95742 -0.00002 0.00005 -0.00008 -0.00003 1.95739 A7 1.79220 0.00001 0.00014 -0.00013 0.00000 1.79220 A8 1.79031 -0.00004 0.00017 -0.00025 -0.00008 1.79024 A9 1.87346 -0.00001 0.00007 -0.00008 -0.00002 1.87344 A10 1.90476 0.00003 0.00005 0.00013 0.00019 1.90495 A11 1.93257 -0.00001 0.00004 -0.00002 0.00002 1.93259 A12 1.91979 -0.00002 0.00003 -0.00017 -0.00015 1.91964 A13 1.90685 0.00001 -0.00007 0.00000 -0.00006 1.90679 A14 1.92575 -0.00000 -0.00012 0.00013 0.00001 1.92576 A15 1.93922 0.00001 -0.00003 0.00006 0.00004 1.93925 A16 1.96764 -0.00000 0.00003 -0.00006 -0.00002 1.96762 A17 1.85600 -0.00001 0.00003 -0.00011 -0.00008 1.85592 A18 1.91898 -0.00001 0.00002 -0.00004 -0.00002 1.91896 A19 1.90456 0.00000 -0.00002 0.00004 0.00003 1.90458 A20 1.87441 0.00001 -0.00004 0.00010 0.00005 1.87446 A21 1.94464 0.00004 0.00004 0.00006 0.00010 1.94475 A22 1.89455 -0.00001 0.00004 -0.00002 0.00002 1.89457 A23 1.87822 -0.00001 -0.00003 -0.00001 -0.00005 1.87817 A24 1.89293 -0.00000 -0.00003 0.00008 0.00004 1.89297 A25 1.94495 -0.00001 -0.00004 -0.00002 -0.00007 1.94488 A26 1.90778 0.00000 0.00003 -0.00009 -0.00005 1.90772 A27 2.14863 0.00001 -0.00009 0.00011 0.00003 2.14866 A28 2.10484 0.00000 0.00005 -0.00006 -0.00000 2.10484 A29 2.02970 -0.00001 0.00003 -0.00006 -0.00002 2.02968 A30 1.92049 0.00002 -0.00008 0.00016 0.00007 1.92056 A31 1.93097 -0.00000 0.00002 -0.00004 -0.00002 1.93095 A32 1.92124 -0.00001 0.00003 -0.00007 -0.00004 1.92120 A33 1.90067 -0.00000 0.00001 -0.00001 -0.00000 1.90067 A34 1.89735 -0.00000 0.00002 -0.00002 -0.00001 1.89735 A35 1.89248 0.00000 0.00001 -0.00002 -0.00001 1.89247 A36 1.98245 0.00001 -0.00003 0.00005 0.00001 1.98246 A37 2.11074 -0.00001 0.00004 -0.00006 -0.00003 2.11071 A38 2.18978 0.00001 -0.00001 0.00002 0.00001 2.18979 A39 2.08238 -0.00001 -0.00005 0.00004 -0.00000 2.08238 A40 2.04248 -0.00001 0.00006 -0.00009 -0.00003 2.04245 A41 2.15832 0.00001 -0.00002 0.00004 0.00003 2.15835 A42 2.13364 0.00000 -0.00002 0.00003 0.00001 2.13365 A43 2.05312 0.00000 -0.00003 0.00004 0.00001 2.05313 A44 2.09639 -0.00001 0.00005 -0.00007 -0.00002 2.09637 A45 2.00025 0.00000 -0.00001 0.00001 0.00000 2.00025 A46 2.07478 0.00001 -0.00003 0.00007 0.00004 2.07483 A47 2.20814 -0.00001 0.00004 -0.00009 -0.00004 2.20810 A48 2.04920 -0.00000 0.00001 -0.00001 -0.00000 2.04920 A49 2.11136 0.00000 0.00000 0.00000 0.00001 2.11136 A50 2.12263 0.00000 -0.00001 0.00000 -0.00000 2.12263 A51 2.06779 -0.00000 0.00001 -0.00001 0.00000 2.06779 A52 2.12247 0.00000 0.00001 0.00000 0.00001 2.12248 A53 2.09292 -0.00000 -0.00002 0.00001 -0.00001 2.09292 A54 1.92829 0.00003 -0.00007 0.00013 0.00006 1.92835 A55 2.14400 -0.00004 0.00005 -0.00016 -0.00011 2.14389 A56 2.21087 0.00001 0.00002 0.00003 0.00005 2.21092 A57 1.92243 0.00002 -0.00003 0.00007 0.00004 1.92247 A58 2.10834 -0.00002 0.00003 -0.00007 -0.00004 2.10830 A59 2.25241 -0.00000 -0.00001 0.00001 -0.00000 2.25241 A60 2.06946 0.00001 -0.00000 0.00002 0.00002 2.06948 A61 2.08601 -0.00000 0.00001 -0.00002 -0.00001 2.08601 A62 2.12771 -0.00001 -0.00001 -0.00000 -0.00001 2.12770 A63 2.12675 -0.00001 0.00004 -0.00009 -0.00005 2.12670 A64 2.08306 0.00001 -0.00003 0.00006 0.00003 2.08309 A65 2.07338 0.00000 -0.00001 0.00003 0.00002 2.07340 A66 2.00384 0.00002 -0.00019 0.00023 0.00005 2.00388 A67 2.12260 -0.00001 0.00010 -0.00014 -0.00004 2.12257 A68 2.15673 -0.00001 0.00009 -0.00010 -0.00001 2.15672 A69 2.10935 -0.00000 0.00001 -0.00001 -0.00001 2.10935 A70 2.10007 0.00001 -0.00002 0.00004 0.00003 2.10010 A71 2.07373 -0.00000 0.00001 -0.00003 -0.00002 2.07371 A72 2.10865 0.00000 -0.00002 0.00002 0.00001 2.10865 A73 2.07134 0.00000 -0.00003 0.00005 0.00001 2.07136 A74 2.10319 -0.00000 0.00005 -0.00007 -0.00002 2.10317 A75 2.09181 -0.00002 0.00003 -0.00007 -0.00004 2.09177 A76 2.10089 0.00000 0.00002 -0.00002 -0.00001 2.10088 A77 2.09047 0.00001 -0.00005 0.00010 0.00005 2.09052 A78 2.09229 -0.00001 0.00004 -0.00009 -0.00005 2.09224 A79 2.10067 0.00000 -0.00000 0.00001 0.00001 2.10067 A80 2.09023 0.00001 -0.00004 0.00009 0.00004 2.09027 A81 2.09088 0.00002 -0.00005 0.00013 0.00007 2.09095 A82 2.09472 -0.00003 0.00002 -0.00007 -0.00005 2.09467 A83 2.09759 0.00000 0.00004 -0.00006 -0.00002 2.09757 A84 3.13994 0.00006 0.00047 0.00027 0.00074 3.14067 A85 3.14115 0.00000 -0.00004 0.00016 0.00012 3.14127 D1 0.00645 -0.00000 0.00002 -0.00007 -0.00005 0.00640 D2 3.12632 -0.00000 -0.00004 -0.00000 -0.00005 3.12628 D3 -0.00467 0.00000 0.00004 -0.00000 0.00004 -0.00463 D4 3.13199 0.00000 0.00004 0.00003 0.00007 3.13206 D5 -2.79597 0.00001 -0.00026 0.00020 -0.00007 -2.79604 D6 -0.71593 -0.00001 -0.00016 0.00002 -0.00015 -0.71608 D7 1.40715 0.00001 -0.00025 0.00025 0.00001 1.40716 D8 3.10110 0.00001 0.00006 0.00023 0.00029 3.10138 D9 0.00192 -0.00000 0.00001 -0.00011 -0.00011 0.00181 D10 -0.99415 -0.00001 0.00014 -0.00047 -0.00033 -0.99449 D11 1.08913 -0.00000 0.00015 -0.00035 -0.00020 1.08893 D12 -3.13119 -0.00001 0.00019 -0.00047 -0.00029 -3.13147 D13 2.09494 -0.00000 0.00020 -0.00004 0.00015 2.09509 D14 -2.10496 0.00001 0.00021 0.00007 0.00028 -2.10468 D15 -0.04210 -0.00000 0.00025 -0.00005 0.00020 -0.04190 D16 -0.00729 0.00000 -0.00001 0.00019 0.00019 -0.00710 D17 3.14139 -0.00000 0.00001 -0.00001 -0.00000 3.14138 D18 -3.10073 -0.00000 -0.00006 -0.00020 -0.00026 -3.10099 D19 0.04794 -0.00001 -0.00005 -0.00040 -0.00045 0.04749 D20 -0.00628 0.00000 -0.00009 0.00012 0.00004 -0.00624 D21 -3.12500 0.00000 -0.00002 0.00005 0.00004 -3.12496 D22 0.00259 0.00000 0.00012 -0.00013 -0.00000 0.00259 D23 -3.13366 0.00000 0.00000 0.00001 0.00001 -3.13366 D24 0.00406 -0.00000 -0.00001 0.00000 -0.00001 0.00405 D25 3.14027 0.00000 -0.00000 0.00007 0.00007 3.14034 D26 0.00904 -0.00001 0.00000 -0.00018 -0.00018 0.00887 D27 -3.13997 0.00000 -0.00001 0.00003 0.00002 -3.13995 D28 -0.00826 0.00000 0.00000 0.00011 0.00011 -0.00815 D29 3.13883 0.00000 -0.00000 0.00004 0.00003 3.13886 D30 -0.90636 0.00001 -0.00005 0.00005 0.00001 -0.90635 D31 1.25681 0.00001 -0.00001 0.00001 -0.00001 1.25681 D32 -2.97682 0.00001 -0.00003 0.00003 -0.00000 -2.97682 D33 -2.97672 -0.00001 -0.00017 0.00004 -0.00013 -2.97685 D34 -0.81355 -0.00002 -0.00014 -0.00001 -0.00014 -0.81369 D35 1.23600 -0.00001 -0.00015 0.00001 -0.00014 1.23587 D36 1.19015 0.00000 0.00000 -0.00001 -0.00001 1.19014 D37 -2.92987 -0.00000 0.00003 -0.00006 -0.00002 -2.92989 D38 -0.88031 0.00000 0.00002 -0.00004 -0.00002 -0.88033 D39 1.17249 0.00001 0.00006 0.00010 0.00016 1.17265 D40 -0.91176 0.00000 0.00001 0.00004 0.00004 -0.91171 D41 -3.01255 0.00001 0.00002 0.00011 0.00012 -3.01242 D42 -3.05967 0.00001 0.00019 -0.00003 0.00016 -3.05951 D43 1.13926 -0.00000 0.00014 -0.00009 0.00005 1.13932 D44 -0.96152 0.00001 0.00015 -0.00002 0.00013 -0.96139 D45 -0.95471 -0.00000 0.00005 -0.00005 -0.00000 -0.95471 D46 -3.03896 -0.00001 -0.00001 -0.00011 -0.00012 -3.03907 D47 1.14344 -0.00000 0.00000 -0.00004 -0.00004 1.14340 D48 -3.08501 -0.00001 0.00043 -0.00015 0.00028 -3.08472 D49 0.06325 -0.00001 0.00039 -0.00010 0.00029 0.06354 D50 1.13837 -0.00000 0.00037 -0.00004 0.00033 1.13870 D51 -1.99656 -0.00000 0.00032 0.00001 0.00033 -1.99623 D52 -0.97432 0.00002 0.00045 0.00009 0.00054 -0.97378 D53 2.17393 0.00002 0.00041 0.00014 0.00055 2.17448 D54 1.12462 0.00000 0.00006 -0.00006 0.00000 1.12463 D55 -0.97645 -0.00000 0.00009 -0.00012 -0.00003 -0.97648 D56 -3.06780 0.00000 0.00005 -0.00003 0.00002 -3.06779 D57 -1.06599 0.00000 0.00002 -0.00000 0.00002 -1.06596 D58 3.11613 0.00000 0.00005 -0.00006 -0.00001 3.11612 D59 1.02477 0.00000 0.00001 0.00003 0.00003 1.02481 D60 -3.11757 -0.00000 0.00007 -0.00012 -0.00005 -3.11763 D61 1.06454 -0.00001 0.00010 -0.00019 -0.00009 1.06446 D62 -1.02682 -0.00000 0.00006 -0.00010 -0.00004 -1.02685 D63 1.93034 -0.00000 -0.00004 -0.00003 -0.00007 1.93027 D64 -1.23569 -0.00000 -0.00012 0.00005 -0.00007 -1.23576 D65 -2.17854 0.00000 -0.00004 -0.00002 -0.00005 -2.17860 D66 0.93861 0.00000 -0.00011 0.00006 -0.00005 0.93855 D67 -0.10831 0.00000 -0.00007 0.00007 0.00000 -0.10831 D68 3.00884 0.00000 -0.00014 0.00015 0.00000 3.00884 D69 0.00115 0.00000 0.00005 -0.00001 0.00003 0.00119 D70 -3.14011 0.00000 -0.00003 0.00007 0.00004 -3.14007 D71 3.13635 0.00000 0.00009 -0.00006 0.00003 3.13638 D72 -0.00491 0.00000 0.00001 0.00002 0.00004 -0.00488 D73 3.13919 -0.00000 -0.00002 0.00001 -0.00000 3.13919 D74 0.00650 -0.00000 0.00002 -0.00004 -0.00003 0.00648 D75 0.00382 -0.00000 -0.00006 0.00006 0.00000 0.00382 D76 -3.12887 -0.00000 -0.00002 0.00000 -0.00002 -3.12889 D77 -3.13899 -0.00000 -0.00005 0.00001 -0.00003 -3.13902 D78 0.00277 -0.00000 -0.00005 0.00003 -0.00001 0.00276 D79 0.00228 -0.00000 0.00003 -0.00006 -0.00004 0.00224 D80 -3.13914 -0.00000 0.00003 -0.00004 -0.00002 -3.13916 D81 -0.00024 -0.00000 0.00006 -0.00009 -0.00003 -0.00028 D82 -3.14120 0.00000 0.00001 0.00001 0.00001 -3.14119 D83 3.13223 -0.00000 0.00002 -0.00003 -0.00001 3.13222 D84 -0.00873 0.00000 -0.00003 0.00007 0.00004 -0.00869 D85 0.00230 -0.00000 -0.00010 0.00007 -0.00003 0.00227 D86 -3.13384 -0.00000 -0.00010 0.00004 -0.00006 -3.13390 D87 3.13808 -0.00000 0.00003 -0.00007 -0.00004 3.13804 D88 0.00194 -0.00000 0.00003 -0.00011 -0.00008 0.00186 D89 -3.03287 -0.00001 -0.00003 -0.00039 -0.00042 -3.03329 D90 0.10958 -0.00001 0.00000 -0.00047 -0.00047 0.10912 D91 0.11476 -0.00000 -0.00017 -0.00024 -0.00041 0.11435 D92 -3.02597 -0.00001 -0.00014 -0.00032 -0.00045 -3.02642 D93 3.14151 -0.00000 0.00004 -0.00008 -0.00004 3.14147 D94 0.00167 -0.00000 -0.00003 0.00003 0.00000 0.00167 D95 -0.00026 -0.00000 0.00004 -0.00010 -0.00006 -0.00031 D96 -3.14009 -0.00000 -0.00003 0.00001 -0.00002 -3.14011 D97 3.14072 0.00000 -0.00009 0.00016 0.00007 3.14079 D98 -0.00264 0.00000 -0.00001 0.00004 0.00003 -0.00261 D99 -0.00150 0.00000 -0.00004 0.00006 0.00003 -0.00147 D100 3.13833 -0.00000 0.00004 -0.00005 -0.00001 3.13831 D101 -3.13556 -0.00000 0.00002 -0.00007 -0.00005 -3.13562 D102 0.01481 -0.00000 0.00003 -0.00013 -0.00011 0.01470 D103 0.00517 0.00000 -0.00001 0.00000 -0.00001 0.00517 D104 -3.12764 -0.00000 -0.00000 -0.00006 -0.00006 -3.12770 D105 3.13649 0.00000 -0.00002 0.00007 0.00005 3.13655 D106 -0.00314 0.00000 -0.00002 0.00007 0.00006 -0.00308 D107 -0.00427 -0.00000 0.00001 0.00000 0.00001 -0.00426 D108 3.13929 0.00000 0.00001 0.00000 0.00001 3.13930 D109 -0.00255 -0.00000 0.00001 -0.00000 0.00000 -0.00255 D110 -3.14004 -0.00000 0.00000 -0.00002 -0.00001 -3.14006 D111 3.13039 0.00000 -0.00000 0.00006 0.00006 3.13044 D112 -0.00710 0.00000 -0.00001 0.00005 0.00004 -0.00706 D113 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D114 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D115 3.14035 -0.00000 -0.00000 -0.00001 -0.00001 3.14034 D116 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 D117 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D118 -3.14092 0.00000 -0.00001 0.00000 -0.00000 -3.14092 D119 3.13647 0.00000 0.00001 0.00001 0.00002 3.13649 D120 -0.00341 0.00000 -0.00000 0.00002 0.00001 -0.00339 D121 0.00194 -0.00000 -0.00001 0.00000 -0.00000 0.00194 D122 -3.14137 -0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D124 -0.00099 -0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.002795 0.000006 NO RMS Displacement 0.000545 0.000004 NO Predicted change in Energy=-9.984037D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741876 -1.720923 2.572522 2 9 0 -3.563153 -1.078323 1.751350 3 9 0 -7.003297 -1.086219 -1.415031 4 8 0 -0.860810 0.261528 -1.267228 5 7 0 -2.107676 2.032581 0.712071 6 7 0 1.543155 -1.031480 0.240675 7 7 0 -1.803993 2.730020 -0.402091 8 7 0 -3.487570 3.731312 0.712740 9 7 0 8.625193 0.978764 -1.666834 10 6 0 -1.548413 -0.219698 -0.143530 11 6 0 -0.888449 -1.574538 0.260511 12 6 0 -1.410726 0.799833 1.010060 13 6 0 -3.027384 -0.455958 -0.472292 14 6 0 -0.801491 -2.523418 -0.935958 15 6 0 0.472935 -1.397565 0.875126 16 6 0 -3.961799 -0.870883 0.476285 17 6 0 -3.505843 -0.267027 -1.770179 18 6 0 2.642519 -0.977507 1.065983 19 6 0 -5.298938 -1.089268 0.191874 20 6 0 -4.839312 -0.473989 -2.107054 21 6 0 -3.114235 2.640348 1.358946 22 6 0 2.393916 -1.318620 2.372216 23 6 0 -5.715934 -0.881898 -1.114339 24 6 0 3.935556 -0.568251 0.499955 25 6 0 -2.661169 3.736905 -0.357254 26 6 0 5.119260 -0.613858 1.250003 27 6 0 3.993415 -0.117799 -0.826236 28 6 0 6.325289 -0.216654 0.698201 29 6 0 5.195134 0.281011 -1.388555 30 6 0 6.370649 0.235117 -0.628100 31 6 0 7.613774 0.645204 -1.201516 32 1 0 -1.536939 -2.017595 1.023304 33 1 0 -0.349898 1.024759 1.148450 34 1 0 -1.820037 0.406172 1.940590 35 1 0 -0.138680 -2.107115 -1.695819 36 1 0 -1.789782 -2.680409 -1.375729 37 1 0 -0.406552 -3.492047 -0.618758 38 1 0 -1.041092 1.219077 -1.328896 39 1 0 -2.795303 0.043887 -2.527840 40 1 0 -5.988092 -1.409502 0.964011 41 1 0 -5.199626 -0.324486 -3.118509 42 1 0 -3.530500 2.262497 2.282571 43 1 0 3.076398 -1.349929 3.209406 44 1 0 -2.680864 4.499095 -1.123988 45 1 0 5.105192 -0.970567 2.274807 46 1 0 3.077160 -0.085337 -1.405260 47 1 0 7.236654 -0.256529 1.285244 48 1 0 5.231078 0.630098 -2.415131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429507 0.000000 3 F 8.734479 4.675535 0.000000 4 O 4.608947 4.267279 6.290343 0.000000 5 N 5.066559 3.588348 6.182118 2.934098 0.000000 6 N 2.560253 5.325290 8.705527 3.118443 4.789495 7 N 5.927956 4.715445 6.528590 2.780560 1.349073 8 N 7.146599 4.921078 6.332168 4.781166 2.188559 9 N 9.349179 12.824639 15.766333 9.521469 11.043741 10 C 3.856947 2.896029 5.667745 1.402524 2.473376 11 C 2.832805 3.102076 6.359030 2.388700 3.834284 12 C 3.664587 2.951258 6.380840 2.403793 1.447137 13 C 5.007829 2.370437 4.134473 2.416765 2.905410 14 C 3.916046 4.115423 6.384156 2.805206 5.017893 15 C 1.748726 4.142426 7.825331 3.020123 4.295585 16 C 5.219324 1.351941 3.588057 3.733407 3.453038 17 C 6.246277 3.614229 3.609625 2.743816 3.661233 18 C 2.536685 6.244218 9.960372 4.387755 5.634736 19 C 6.523642 2.333460 2.342434 4.863189 4.494518 20 C 7.389380 4.108660 2.352988 4.132163 4.657488 21 C 5.946684 3.766168 6.058635 4.199226 1.342009 22 C 1.712077 5.994154 10.134340 5.131828 5.852432 23 C 7.483329 3.589600 1.337709 4.990293 4.984926 24 C 3.977912 7.619501 11.117282 5.178473 6.582551 25 C 7.067686 5.333499 6.575371 4.018407 2.086751 26 C 4.704906 8.709269 12.421027 6.547059 7.715025 27 C 4.969313 8.041659 11.054962 4.888953 6.649349 28 C 6.078685 9.981627 13.523058 7.465359 8.727781 29 C 6.287239 9.402892 12.274841 6.057190 7.798183 30 C 6.764108 10.298899 13.462080 7.259695 8.769774 31 C 8.189317 11.688185 14.720807 8.483519 10.004660 32 H 2.771477 2.349005 6.057558 3.301225 4.102016 33 H 3.280049 3.887345 7.436087 2.584387 2.072660 34 H 3.389287 2.297387 6.352449 3.351289 2.058447 35 H 4.375301 4.966729 6.945792 2.513091 5.178027 36 H 4.787337 3.935753 5.451947 3.087030 5.164518 37 H 3.826230 4.626835 7.066759 3.836168 5.931816 38 H 5.200350 4.596385 6.392941 0.976322 2.442323 39 H 6.452897 4.490036 4.496965 2.319218 3.863257 40 H 6.926526 2.570975 2.606721 5.836077 5.193172 41 H 8.345018 5.192480 2.595246 4.753523 5.457954 42 H 5.848496 3.382948 6.078362 4.871570 2.131609 43 H 2.448112 6.803186 11.093026 6.175650 6.674780 44 H 8.004247 6.336687 7.068513 4.614119 3.127835 45 H 4.437364 8.684804 12.658743 7.046790 7.967843 46 H 4.894021 7.419162 10.130028 3.955625 5.987587 47 H 6.781127 10.841053 14.517440 8.506022 9.637690 48 H 7.110339 9.880119 12.394590 6.210042 8.099609 6 7 8 9 10 6 N 0.000000 7 N 5.075966 0.000000 8 N 6.943719 2.253856 0.000000 9 N 7.604929 10.650559 12.647448 0.000000 10 C 3.219378 2.972038 4.483749 10.356594 0.000000 11 C 2.491586 4.450447 5.925537 10.037101 1.560254 12 C 3.559645 2.423726 3.604892 10.388332 1.545695 13 C 4.661478 3.413512 4.375991 11.801183 1.533382 14 C 3.017898 5.374815 7.003918 10.082749 2.548129 15 C 1.296888 4.883917 6.482079 8.863849 2.551643 16 C 5.512334 4.288842 4.632602 12.901416 2.575392 17 C 5.488196 3.708132 4.706584 12.195274 2.545537 18 C 1.375736 5.972644 7.737942 6.862046 4.427314 19 C 6.842511 5.210987 5.175938 14.199048 3.864593 20 C 6.823380 4.731356 5.240515 13.549804 3.840587 21 C 6.035241 2.196821 1.321802 12.236437 3.590138 22 C 2.312944 6.458382 7.927644 7.773076 4.804015 23 C 7.385987 5.371827 5.439258 14.471878 4.330036 24 C 2.450589 6.680920 8.581044 5.392674 5.532583 25 C 6.385245 1.323094 1.351983 11.692062 4.115654 26 C 3.739208 7.863992 9.656432 4.830730 6.823134 27 C 2.824338 6.473014 8.552733 4.833470 5.584651 28 C 4.872585 8.716580 10.577280 3.508843 7.918567 29 C 4.208797 7.480544 9.576501 3.511354 6.875770 30 C 5.065939 8.549877 10.545412 2.591322 7.946899 31 C 6.460929 9.678837 11.680252 1.162219 9.263534 32 H 3.327448 4.964162 6.078761 10.930871 2.143377 33 H 2.938678 2.725158 4.166565 9.406392 2.157388 34 H 4.033314 3.299800 3.917249 11.065451 2.192954 35 H 2.781288 5.276824 7.148667 9.291339 2.821221 36 H 4.054651 5.497355 6.953730 11.042916 2.762548 37 H 3.254899 6.380744 7.965078 10.132080 3.498279 38 H 3.769203 1.929750 4.057692 9.675175 1.931979 39 H 5.257690 3.566064 4.957589 11.490999 2.703543 40 H 7.575342 6.042231 5.722212 15.039058 4.727899 41 H 7.566311 5.314062 5.836018 13.961786 4.710928 42 H 6.384481 3.225958 2.150262 12.845491 3.996989 43 H 3.356428 7.314856 8.668220 7.745299 5.823099 44 H 7.091679 2.102300 2.147985 11.853874 4.950834 45 H 4.102379 8.282329 9.918835 5.632658 7.119173 46 H 2.440790 5.723481 7.883427 5.655211 4.796451 47 H 5.840172 9.669533 11.455986 3.488374 8.900570 48 H 4.838897 7.612767 9.768108 3.493070 7.200265 11 12 13 14 15 11 C 0.000000 12 C 2.544059 0.000000 13 C 2.522552 2.527442 0.000000 14 C 1.529534 3.898994 3.073106 0.000000 15 C 1.504140 2.897403 3.867092 2.484297 0.000000 16 C 3.160249 3.095834 1.394665 3.835733 4.483675 17 C 3.561466 3.641076 1.396111 3.619495 4.909830 18 C 3.670554 4.426156 5.897975 4.273034 2.218101 19 C 4.437636 4.399582 2.449929 4.853434 5.820343 20 C 4.735598 4.805645 2.440462 4.677138 6.161685 21 C 4.891416 2.532027 3.598345 6.105723 5.422787 22 C 3.911356 4.562741 6.182710 4.754596 2.436735 23 C 5.067008 5.086857 2.796775 5.184415 6.521195 24 C 4.933656 5.542074 7.031387 5.322042 3.580259 25 C 5.633436 3.472686 4.210398 6.556290 6.140371 26 C 6.163973 6.685567 8.328207 6.593946 4.726844 27 C 5.209194 5.780897 7.037844 5.365647 4.114148 28 C 7.353464 7.808741 9.428670 7.666983 5.972931 29 C 6.570575 7.046978 8.306170 6.635448 5.499184 30 C 7.533856 7.971967 9.424696 7.690506 6.301457 31 C 8.908006 9.292824 10.722806 8.995964 7.712129 32 H 1.094848 2.820284 2.626204 2.153010 2.108551 33 H 2.799074 1.093206 3.462407 4.139837 2.572822 34 H 2.759299 1.090134 2.832482 4.230185 3.105866 35 H 2.161716 4.170159 3.545130 1.090877 2.736292 36 H 2.170860 4.236480 2.701119 1.093052 3.439757 37 H 2.163834 4.699111 4.013483 1.093085 2.718831 38 H 3.217732 2.404810 2.735849 3.770686 3.741231 39 H 3.745704 3.873661 2.128141 3.619452 4.933492 40 H 5.150584 5.082870 3.426077 5.634849 6.461650 41 H 5.618422 5.715326 3.426133 5.379817 7.019870 42 H 5.078582 2.872649 3.902870 6.380549 5.603967 43 H 4.946357 5.439934 7.184027 5.796477 3.497020 44 H 6.482177 4.455553 5.009724 7.272076 6.979507 45 H 6.351842 6.869577 8.599429 6.899947 4.857905 46 H 4.551765 5.172853 6.186538 4.605259 3.701903 47 H 8.294849 8.716008 10.415334 8.642008 6.871539 48 H 7.033355 7.474911 8.553148 6.965953 6.130019 16 17 18 19 20 16 C 0.000000 17 C 2.370472 0.000000 18 C 6.631450 6.808153 0.000000 19 C 1.384384 2.782251 7.990200 0.000000 20 C 2.757026 1.390848 8.142450 2.423819 0.000000 21 C 3.718360 4.289243 6.805507 4.477166 4.968716 22 C 6.647566 7.285083 1.372736 7.999155 8.549669 23 C 2.367951 2.385937 8.638674 1.386752 1.385763 24 C 7.903187 7.785798 1.469634 9.254309 9.154435 25 C 4.859850 4.329123 7.237430 5.527324 5.053488 26 C 9.117583 9.145172 2.510049 10.482580 10.510116 27 C 8.096241 7.559905 2.478812 9.398304 8.932213 28 C 10.310260 10.136399 3.778486 11.667925 11.514512 29 C 9.415620 8.726567 3.758253 10.700512 10.088427 30 C 10.449994 9.954977 4.270752 11.773088 11.329314 31 C 11.794381 11.171455 5.699835 13.102979 12.536025 32 H 2.737540 3.839872 4.307142 3.963042 4.804948 33 H 4.134138 4.488552 3.601448 5.465999 5.744510 34 H 2.891748 4.130974 4.753305 4.170982 5.125829 35 H 4.567553 3.837868 4.079048 5.588171 4.993210 36 H 3.379645 2.987452 5.339207 4.159722 3.834418 37 H 4.550758 4.618671 4.296289 5.510527 5.565344 38 H 4.019595 2.911740 4.912171 5.076460 4.230659 39 H 3.349968 1.084244 6.597630 3.866403 2.150169 40 H 2.152638 3.865566 8.642018 1.083365 3.409739 41 H 3.841004 2.165687 8.912669 3.399029 1.084075 42 H 3.642356 4.777434 7.076996 4.328130 5.335743 43 H 7.565425 8.324352 2.218380 8.906160 9.575515 44 H 5.747899 4.879967 7.945285 6.309961 5.509708 45 H 9.244185 9.539748 2.743367 10.611249 10.878440 46 H 7.328317 6.595612 2.663066 8.585902 7.957015 47 H 11.244430 11.168570 4.655530 12.610708 12.545275 48 H 9.753062 8.806507 4.626358 10.983347 10.135416 21 22 23 24 25 21 C 0.000000 22 C 6.858562 0.000000 23 C 5.029134 8.838351 0.000000 24 C 7.793107 2.538714 9.790586 0.000000 25 C 2.086396 7.652595 5.589107 7.923758 0.000000 26 C 8.853935 3.030437 11.093393 1.402073 9.058006 27 C 7.931020 3.772328 9.743629 1.401797 7.704685 28 C 9.884517 4.412749 12.195036 2.423582 9.874262 29 C 9.064262 4.954698 10.976290 2.423685 8.644551 30 C 9.984814 5.218275 12.147824 2.801354 9.690697 31 C 11.208334 6.623827 13.417181 4.230457 10.763170 32 H 4.929193 4.214231 4.829423 5.685304 6.023628 33 H 3.208738 3.810189 6.127797 4.617720 3.868444 34 H 2.646659 4.573686 5.115636 6.012635 4.132962 35 H 6.381529 4.856405 5.739776 4.877389 6.504404 36 H 6.127241 5.779696 4.326388 6.384269 6.555801 37 H 6.989215 4.638139 5.937003 5.352943 7.576900 38 H 3.680004 5.651319 5.129745 5.595199 3.147729 39 H 4.685128 7.266014 3.374189 7.405856 4.285769 40 H 4.981598 8.499962 2.161475 9.970047 6.268945 41 H 5.760790 9.423282 2.143358 9.828746 5.528399 42 H 1.081264 6.923231 5.118822 8.181249 3.146155 43 H 7.594107 1.080578 9.809125 2.947931 8.456750 44 H 3.131727 8.474824 6.177932 8.490712 1.081297 45 H 9.024217 2.735260 11.339795 2.163333 9.455390 46 H 7.307774 4.032013 8.833891 2.144736 6.973971 47 H 10.748871 5.075594 13.187821 3.407506 10.798713 48 H 9.377047 5.896243 11.127230 3.407659 8.727809 26 27 28 29 30 26 C 0.000000 27 C 2.413373 0.000000 28 C 1.384472 2.787709 0.000000 29 C 2.787209 1.385417 2.424763 0.000000 30 C 2.411225 2.411441 1.401867 1.400798 0.000000 31 C 3.717228 3.718872 2.451921 2.453047 1.429104 32 H 6.806383 6.133093 8.072404 7.511421 8.386405 33 H 5.710259 4.906036 6.804554 6.143039 6.996100 34 H 7.047781 6.459574 8.263037 7.766047 8.585731 35 H 6.209155 4.667736 7.147592 5.852104 6.999817 36 H 7.674630 6.349353 8.730731 7.586779 8.697808 37 H 6.504678 5.548721 7.601334 6.797605 7.734487 38 H 6.925337 5.233179 7.773932 6.306666 7.509540 39 H 8.794602 7.000592 9.677832 8.074731 9.362705 40 H 11.139484 10.222718 12.373880 11.552356 12.568933 41 H 11.209239 9.476774 12.140947 10.555112 11.848483 42 H 9.173764 8.481732 10.285572 9.671614 10.517367 43 H 2.924781 4.318040 4.259783 5.318858 5.300086 44 H 9.623931 8.120983 10.328091 8.938320 10.017849 45 H 1.085202 3.402900 2.131363 3.872307 3.388499 46 H 3.391154 1.084365 3.871968 2.149489 3.399079 47 H 2.147623 3.872492 1.084802 3.406751 2.156981 48 H 3.872097 2.148429 3.406924 1.084902 2.155948 31 32 33 34 35 31 C 0.000000 32 H 9.786514 0.000000 33 H 8.311827 3.268125 0.000000 34 H 9.946193 2.606952 1.780855 0.000000 35 H 8.241368 3.058884 4.235931 4.729380 0.000000 36 H 9.975816 2.501722 4.708824 4.530549 1.776868 37 H 9.043345 2.479546 4.850543 4.872813 1.774782 38 H 8.674806 4.031719 2.579294 3.457906 3.465909 39 H 10.510452 4.294626 4.522967 4.587948 3.518055 40 H 13.925591 4.492890 6.144012 4.650060 6.463511 41 H 12.992243 5.782432 6.599036 6.127803 5.551125 42 H 11.787677 4.886637 3.596450 2.547269 6.813628 43 H 6.635101 5.148563 4.650396 5.354331 5.913653 44 H 10.992636 6.956053 4.761134 5.185045 7.101528 45 H 4.581323 6.839622 5.916757 7.068657 6.675014 46 H 4.599573 5.560706 4.415707 5.951372 3.809676 47 H 2.671950 8.952424 7.695205 9.104521 8.167433 48 H 2.674011 8.039848 6.633412 8.290999 6.069930 36 37 38 39 40 36 H 0.000000 37 H 1.773439 0.000000 38 H 3.970985 4.806415 0.000000 39 H 3.124136 4.674778 2.428126 0.000000 40 H 4.971458 6.164068 6.053071 4.949673 0.000000 41 H 4.496076 6.265441 4.783169 2.503070 4.297198 42 H 6.391055 7.161810 4.508722 5.348158 4.611067 43 H 6.817137 5.601290 6.644524 8.326800 9.338648 44 H 7.238970 8.323827 3.672787 4.672555 7.085833 45 H 7.986904 6.716391 7.453726 9.301202 11.179079 46 H 5.515649 4.935636 4.320570 5.980193 9.462856 47 H 9.717639 8.515421 8.805238 10.736388 13.278797 48 H 7.831493 7.211235 6.392723 8.048548 11.893206 41 42 43 44 45 41 H 0.000000 42 H 6.216923 0.000000 43 H 10.468363 7.586814 0.000000 44 H 5.795620 4.162799 9.280919 0.000000 45 H 11.648801 9.221060 2.265699 10.104043 0.000000 46 H 8.455625 7.922978 4.784802 7.365526 4.294117 47 H 13.193132 11.102781 4.712287 11.259552 2.456057 48 H 10.497883 10.074640 6.340234 8.901405 4.957166 46 47 48 46 H 0.000000 47 H 4.956764 0.000000 48 H 2.484160 4.301305 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758243 0.0627603 0.0597895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8423301001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000021 0.000083 -0.000008 Rot= 1.000000 -0.000006 -0.000003 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2846 2649. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3333 2976. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196479 A.U. after 7 cycles NFock= 7 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 0.000014955 -0.000009849 0.000031308 2 9 0.000000427 -0.000004620 0.000006355 3 9 0.000007739 0.000001597 -0.000001410 4 8 -0.000030218 0.000016914 0.000009231 5 7 0.000008384 -0.000015558 -0.000021521 6 7 -0.000014654 -0.000000127 -0.000010872 7 7 -0.000000598 -0.000013509 0.000007937 8 7 -0.000009741 0.000016008 0.000022166 9 7 0.000015350 0.000009492 -0.000002462 10 6 0.000007618 0.000021687 -0.000021069 11 6 0.000003415 -0.000014498 0.000014188 12 6 -0.000000677 0.000003855 0.000009625 13 6 0.000005333 -0.000006801 0.000040023 14 6 0.000000643 0.000010011 0.000008773 15 6 0.000003984 0.000007271 -0.000039338 16 6 0.000009454 0.000010126 -0.000030012 17 6 -0.000013896 -0.000002288 -0.000014534 18 6 0.000022486 0.000002914 0.000009670 19 6 -0.000004083 -0.000002586 -0.000003289 20 6 0.000023427 0.000007992 -0.000005413 21 6 -0.000013012 0.000016042 0.000003201 22 6 -0.000016981 -0.000002670 -0.000011043 23 6 -0.000020068 -0.000007448 0.000014525 24 6 -0.000011864 0.000000789 -0.000001797 25 6 0.000010647 -0.000013118 -0.000011619 26 6 -0.000011751 -0.000005212 0.000009582 27 6 0.000004606 -0.000006839 0.000006287 28 6 0.000022319 0.000006402 -0.000007257 29 6 -0.000004168 0.000006439 -0.000014311 30 6 0.000001945 0.000000828 0.000013147 31 6 -0.000020951 -0.000012281 0.000001087 32 1 -0.000004983 0.000003061 -0.000004670 33 1 -0.000002724 0.000000283 -0.000000345 34 1 0.000007000 -0.000003166 -0.000001572 35 1 0.000000700 -0.000001478 -0.000003781 36 1 -0.000000187 0.000000826 -0.000000407 37 1 0.000001480 0.000000783 -0.000000500 38 1 0.000012444 -0.000011092 0.000006086 39 1 -0.000001791 0.000001490 -0.000001043 40 1 0.000000474 0.000000039 -0.000000155 41 1 -0.000001280 0.000000907 0.000000140 42 1 0.000003228 -0.000013842 -0.000004948 43 1 -0.000003382 -0.000004321 -0.000000256 44 1 -0.000000232 0.000000204 0.000003745 45 1 0.000001906 0.000004049 -0.000006390 46 1 -0.000000329 0.000001235 0.000000945 47 1 -0.000003340 -0.000000066 -0.000002519 48 1 0.000000945 0.000000126 0.000004511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040023 RMS 0.000011155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033211 RMS 0.000006126 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= -9.03D-08 DEPred=-9.98D-08 R= 9.05D-01 Trust test= 9.05D-01 RLast= 1.91D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00226 0.00369 0.00468 0.00672 0.00753 Eigenvalues --- 0.00961 0.01110 0.01280 0.01500 0.01619 Eigenvalues --- 0.01705 0.01735 0.01794 0.01935 0.02025 Eigenvalues --- 0.02070 0.02078 0.02138 0.02144 0.02173 Eigenvalues --- 0.02179 0.02181 0.02182 0.02195 0.02212 Eigenvalues --- 0.02217 0.02235 0.02243 0.02269 0.02272 Eigenvalues --- 0.02282 0.02390 0.02460 0.02519 0.02545 Eigenvalues --- 0.02744 0.02915 0.03874 0.04857 0.04927 Eigenvalues --- 0.05399 0.05625 0.05708 0.05853 0.05898 Eigenvalues --- 0.06739 0.08015 0.08107 0.09359 0.12795 Eigenvalues --- 0.14632 0.15740 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16006 0.16029 0.16078 0.16370 0.16851 Eigenvalues --- 0.17801 0.18852 0.19980 0.21969 0.22322 Eigenvalues --- 0.22561 0.23172 0.23319 0.23579 0.24136 Eigenvalues --- 0.24339 0.24630 0.24813 0.24938 0.24993 Eigenvalues --- 0.25005 0.25160 0.25708 0.25834 0.26641 Eigenvalues --- 0.27082 0.27834 0.28913 0.29532 0.30525 Eigenvalues --- 0.31813 0.33071 0.33242 0.34423 0.34435 Eigenvalues --- 0.34482 0.34556 0.34752 0.34857 0.35318 Eigenvalues --- 0.35345 0.35400 0.35408 0.35472 0.35513 Eigenvalues --- 0.35545 0.35619 0.35842 0.35895 0.36053 Eigenvalues --- 0.36135 0.41056 0.41682 0.42312 0.42539 Eigenvalues --- 0.42904 0.43414 0.45231 0.45455 0.46403 Eigenvalues --- 0.46733 0.46894 0.47553 0.47615 0.47728 Eigenvalues --- 0.48155 0.48781 0.49088 0.49930 0.52229 Eigenvalues --- 0.53382 0.54688 0.55812 0.56851 0.60653 Eigenvalues --- 0.63403 0.65282 1.26315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.04084422D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43064 -0.18393 -0.19657 -0.11826 0.05045 RFO-DIIS coefs: 0.01744 -0.00047 0.00070 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057392 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30461 0.00003 0.00003 0.00008 0.00011 3.30472 R2 3.23536 -0.00001 -0.00003 -0.00002 -0.00004 3.23531 R3 2.55480 0.00001 -0.00001 0.00002 0.00002 2.55481 R4 2.52790 -0.00001 -0.00000 -0.00003 -0.00003 2.52787 R5 2.65039 -0.00002 -0.00001 -0.00004 -0.00004 2.65035 R6 1.84498 -0.00001 0.00001 -0.00002 -0.00002 1.84497 R7 2.54938 -0.00002 -0.00003 -0.00001 -0.00004 2.54934 R8 2.73469 -0.00002 0.00001 -0.00004 -0.00002 2.73467 R9 2.53603 0.00001 0.00001 0.00001 0.00003 2.53606 R10 2.45076 -0.00000 0.00002 -0.00002 -0.00001 2.45076 R11 2.59976 0.00002 0.00003 0.00001 0.00004 2.59981 R12 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50028 R13 2.49784 0.00000 0.00001 -0.00000 0.00001 2.49785 R14 2.55488 0.00002 0.00002 0.00002 0.00004 2.55491 R15 2.19628 0.00002 0.00001 0.00000 0.00002 2.19629 R16 2.94845 0.00001 0.00001 0.00003 0.00004 2.94850 R17 2.92094 -0.00002 0.00004 -0.00006 -0.00002 2.92091 R18 2.89767 -0.00001 0.00004 -0.00005 -0.00001 2.89767 R19 2.89040 -0.00001 0.00000 -0.00003 -0.00003 2.89037 R20 2.84241 -0.00001 0.00000 -0.00002 -0.00001 2.84240 R21 2.06896 -0.00000 -0.00003 0.00002 -0.00001 2.06895 R22 2.06586 -0.00000 -0.00000 -0.00000 -0.00001 2.06585 R23 2.06005 -0.00000 -0.00002 0.00000 -0.00001 2.06004 R24 2.63554 -0.00002 0.00001 -0.00005 -0.00004 2.63550 R25 2.63827 0.00001 0.00003 0.00001 0.00004 2.63831 R26 2.06146 0.00000 0.00001 -0.00000 0.00001 2.06147 R27 2.06557 -0.00000 -0.00001 0.00000 -0.00001 2.06556 R28 2.06563 0.00000 -0.00001 0.00000 -0.00000 2.06563 R29 2.61611 0.00001 -0.00001 0.00001 0.00000 2.61611 R30 2.62832 -0.00001 -0.00001 -0.00002 -0.00003 2.62829 R31 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R32 2.59410 -0.00000 -0.00000 -0.00000 -0.00001 2.59409 R33 2.77720 -0.00001 0.00001 -0.00002 -0.00001 2.77720 R34 2.62058 -0.00001 0.00001 -0.00001 0.00000 2.62059 R35 2.04726 -0.00000 0.00001 -0.00000 0.00000 2.04727 R36 2.61871 0.00001 0.00001 0.00002 0.00003 2.61875 R37 2.04861 0.00000 0.00001 -0.00000 0.00001 2.04861 R38 2.04329 -0.00000 -0.00001 0.00000 -0.00001 2.04328 R39 2.04200 -0.00000 0.00001 -0.00001 -0.00000 2.04200 R40 2.64953 0.00000 0.00003 -0.00001 0.00002 2.64955 R41 2.64901 -0.00000 0.00005 -0.00003 0.00002 2.64903 R42 2.04336 -0.00000 -0.00001 0.00000 -0.00000 2.04335 R43 2.61627 0.00001 -0.00000 0.00003 0.00002 2.61630 R44 2.05073 -0.00001 -0.00002 -0.00001 -0.00002 2.05071 R45 2.61806 0.00000 -0.00002 0.00001 -0.00001 2.61805 R46 2.04915 -0.00000 -0.00002 0.00001 -0.00001 2.04914 R47 2.64914 -0.00001 0.00003 -0.00003 0.00000 2.64915 R48 2.04998 -0.00000 -0.00000 -0.00001 -0.00001 2.04997 R49 2.64712 0.00000 0.00002 -0.00000 0.00002 2.64714 R50 2.05017 -0.00000 0.00000 -0.00001 -0.00001 2.05016 R51 2.70061 -0.00001 -0.00004 0.00001 -0.00003 2.70058 A1 1.56218 -0.00001 -0.00001 -0.00003 -0.00003 1.56215 A2 1.87192 0.00000 -0.00006 0.00008 0.00002 1.87195 A3 2.09675 -0.00001 0.00005 -0.00003 0.00001 2.09676 A4 1.91006 0.00001 0.00000 -0.00001 -0.00001 1.91005 A5 2.27543 0.00001 -0.00003 0.00005 0.00001 2.27544 A6 1.95739 -0.00001 -0.00002 0.00000 -0.00002 1.95737 A7 1.79220 -0.00000 -0.00002 0.00004 0.00001 1.79221 A8 1.79024 -0.00001 -0.00006 0.00002 -0.00004 1.79020 A9 1.87344 0.00001 -0.00005 0.00011 0.00006 1.87350 A10 1.90495 -0.00001 0.00006 -0.00002 0.00005 1.90499 A11 1.93259 -0.00000 0.00002 -0.00002 0.00000 1.93259 A12 1.91964 0.00000 -0.00006 0.00001 -0.00005 1.91959 A13 1.90679 -0.00001 -0.00000 -0.00005 -0.00006 1.90673 A14 1.92576 0.00001 0.00002 -0.00002 -0.00001 1.92576 A15 1.93925 0.00000 0.00002 -0.00001 0.00001 1.93927 A16 1.96762 0.00000 -0.00000 0.00001 0.00001 1.96763 A17 1.85592 -0.00000 -0.00004 -0.00002 -0.00006 1.85586 A18 1.91896 -0.00001 -0.00001 -0.00003 -0.00004 1.91892 A19 1.90458 0.00000 0.00001 0.00000 0.00001 1.90460 A20 1.87446 0.00000 0.00002 0.00005 0.00006 1.87453 A21 1.94475 -0.00003 0.00005 -0.00013 -0.00008 1.94467 A22 1.89457 0.00001 0.00002 0.00000 0.00002 1.89458 A23 1.87817 0.00002 -0.00005 0.00010 0.00005 1.87822 A24 1.89297 0.00001 0.00005 -0.00003 0.00002 1.89298 A25 1.94488 0.00001 -0.00004 0.00004 0.00000 1.94489 A26 1.90772 -0.00001 -0.00003 0.00002 -0.00001 1.90772 A27 2.14866 0.00002 0.00002 0.00003 0.00005 2.14871 A28 2.10484 -0.00001 -0.00000 -0.00002 -0.00003 2.10481 A29 2.02968 -0.00001 -0.00002 -0.00001 -0.00003 2.02965 A30 1.92056 0.00001 0.00006 -0.00002 0.00004 1.92060 A31 1.93095 -0.00000 -0.00002 0.00001 -0.00001 1.93094 A32 1.92120 -0.00000 -0.00003 -0.00000 -0.00003 1.92117 A33 1.90067 -0.00000 -0.00000 0.00001 0.00000 1.90067 A34 1.89735 -0.00000 -0.00000 -0.00000 -0.00001 1.89734 A35 1.89247 0.00000 -0.00001 0.00001 0.00000 1.89247 A36 1.98246 0.00000 0.00001 0.00000 0.00001 1.98247 A37 2.11071 -0.00001 -0.00001 -0.00002 -0.00003 2.11068 A38 2.18979 0.00001 0.00000 0.00001 0.00002 2.18980 A39 2.08238 -0.00000 0.00002 -0.00002 -0.00001 2.08238 A40 2.04245 -0.00001 -0.00003 0.00000 -0.00002 2.04243 A41 2.15835 0.00001 0.00001 0.00002 0.00003 2.15838 A42 2.13365 0.00000 0.00001 -0.00000 0.00001 2.13366 A43 2.05313 0.00000 0.00002 -0.00002 0.00000 2.05313 A44 2.09637 -0.00000 -0.00003 0.00002 -0.00001 2.09636 A45 2.00025 -0.00000 0.00000 -0.00001 -0.00001 2.00024 A46 2.07483 -0.00000 0.00004 -0.00003 0.00001 2.07484 A47 2.20810 0.00000 -0.00004 0.00004 -0.00000 2.20810 A48 2.04920 -0.00000 -0.00000 0.00000 0.00000 2.04920 A49 2.11136 -0.00000 0.00001 -0.00000 0.00000 2.11137 A50 2.12263 0.00000 -0.00000 -0.00000 -0.00001 2.12262 A51 2.06779 0.00000 -0.00001 0.00002 0.00001 2.06780 A52 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A53 2.09292 -0.00000 0.00001 -0.00003 -0.00002 2.09290 A54 1.92835 0.00000 0.00003 -0.00001 0.00002 1.92837 A55 2.14389 -0.00001 -0.00004 -0.00006 -0.00010 2.14379 A56 2.21092 0.00001 0.00002 0.00006 0.00008 2.21100 A57 1.92247 0.00001 0.00002 0.00003 0.00005 1.92252 A58 2.10830 -0.00001 -0.00002 -0.00003 -0.00005 2.10824 A59 2.25241 -0.00000 0.00001 -0.00001 0.00000 2.25241 A60 2.06948 0.00001 0.00000 0.00002 0.00003 2.06951 A61 2.08601 -0.00000 -0.00001 0.00000 -0.00000 2.08600 A62 2.12770 -0.00001 0.00000 -0.00003 -0.00003 2.12767 A63 2.12670 0.00000 -0.00005 0.00005 -0.00000 2.12669 A64 2.08309 -0.00000 0.00003 -0.00003 0.00000 2.08309 A65 2.07340 -0.00000 0.00001 -0.00001 0.00000 2.07340 A66 2.00388 0.00001 0.00005 -0.00004 0.00001 2.00389 A67 2.12257 -0.00000 -0.00004 0.00003 -0.00001 2.12255 A68 2.15672 -0.00000 -0.00001 0.00001 -0.00000 2.15672 A69 2.10935 0.00000 -0.00001 0.00001 0.00000 2.10935 A70 2.10010 0.00000 0.00002 -0.00000 0.00002 2.10012 A71 2.07371 -0.00000 -0.00002 -0.00001 -0.00002 2.07369 A72 2.10865 0.00000 0.00001 0.00001 0.00001 2.10867 A73 2.07136 -0.00000 0.00002 -0.00004 -0.00002 2.07134 A74 2.10317 -0.00000 -0.00003 0.00003 0.00000 2.10317 A75 2.09177 -0.00000 -0.00003 0.00000 -0.00002 2.09174 A76 2.10088 0.00000 -0.00001 0.00002 0.00001 2.10089 A77 2.09052 0.00000 0.00004 -0.00002 0.00002 2.09054 A78 2.09224 -0.00000 -0.00004 0.00001 -0.00003 2.09221 A79 2.10067 0.00000 -0.00000 0.00002 0.00002 2.10069 A80 2.09027 0.00000 0.00004 -0.00003 0.00001 2.09028 A81 2.09095 0.00000 0.00005 -0.00002 0.00004 2.09099 A82 2.09467 -0.00000 -0.00003 0.00000 -0.00003 2.09464 A83 2.09757 -0.00000 -0.00003 0.00002 -0.00001 2.09756 A84 3.14067 -0.00001 -0.00005 -0.00007 -0.00012 3.14055 A85 3.14127 -0.00001 0.00009 -0.00042 -0.00033 3.14095 D1 0.00640 0.00000 -0.00003 0.00011 0.00009 0.00649 D2 3.12628 0.00000 -0.00003 0.00005 0.00002 3.12630 D3 -0.00463 -0.00000 0.00001 -0.00006 -0.00005 -0.00468 D4 3.13206 0.00000 0.00007 0.00001 0.00008 3.13214 D5 -2.79604 0.00000 -0.00025 0.00034 0.00008 -2.79595 D6 -0.71608 0.00001 -0.00031 0.00040 0.00009 -0.71599 D7 1.40716 0.00001 -0.00023 0.00034 0.00011 1.40727 D8 3.10138 0.00000 0.00025 0.00012 0.00037 3.10175 D9 0.00181 0.00000 -0.00010 0.00014 0.00004 0.00185 D10 -0.99449 0.00000 0.00010 0.00005 0.00015 -0.99434 D11 1.08893 -0.00000 0.00020 -0.00007 0.00013 1.08906 D12 -3.13147 0.00000 0.00014 0.00001 0.00016 -3.13132 D13 2.09509 0.00000 0.00054 0.00001 0.00055 2.09564 D14 -2.10468 -0.00000 0.00064 -0.00011 0.00053 -2.10415 D15 -0.04190 0.00000 0.00059 -0.00003 0.00056 -0.04134 D16 -0.00710 -0.00001 0.00014 -0.00024 -0.00010 -0.00720 D17 3.14138 -0.00000 0.00003 -0.00017 -0.00015 3.14124 D18 -3.10099 -0.00001 -0.00026 -0.00021 -0.00047 -3.10146 D19 0.04749 -0.00000 -0.00038 -0.00014 -0.00052 0.04697 D20 -0.00624 -0.00000 0.00004 -0.00014 -0.00010 -0.00634 D21 -3.12496 -0.00000 0.00004 -0.00007 -0.00003 -3.12499 D22 0.00259 0.00000 -0.00003 0.00009 0.00006 0.00265 D23 -3.13366 0.00000 -0.00002 0.00005 0.00003 -3.13363 D24 0.00405 0.00000 0.00003 -0.00001 0.00003 0.00408 D25 3.14034 -0.00000 0.00007 -0.00009 -0.00002 3.14032 D26 0.00887 0.00001 -0.00011 0.00022 0.00011 0.00897 D27 -3.13995 0.00000 0.00001 0.00015 0.00016 -3.13979 D28 -0.00815 -0.00000 0.00005 -0.00013 -0.00008 -0.00823 D29 3.13886 -0.00000 0.00001 -0.00004 -0.00003 3.13883 D30 -0.90635 -0.00000 -0.00019 0.00001 -0.00018 -0.90653 D31 1.25681 -0.00000 -0.00019 -0.00002 -0.00021 1.25660 D32 -2.97682 0.00000 -0.00019 0.00003 -0.00016 -2.97698 D33 -2.97685 0.00000 -0.00021 -0.00004 -0.00025 -2.97710 D34 -0.81369 -0.00000 -0.00021 -0.00007 -0.00028 -0.81397 D35 1.23587 0.00000 -0.00021 -0.00002 -0.00023 1.23564 D36 1.19014 -0.00000 -0.00020 0.00002 -0.00017 1.18996 D37 -2.92989 -0.00001 -0.00019 -0.00001 -0.00020 -2.93010 D38 -0.88033 -0.00000 -0.00020 0.00004 -0.00016 -0.88049 D39 1.17265 -0.00001 0.00020 -0.00018 0.00002 1.17267 D40 -0.91171 -0.00000 0.00012 -0.00009 0.00003 -0.91168 D41 -3.01242 -0.00000 0.00015 -0.00011 0.00003 -3.01239 D42 -3.05951 -0.00000 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-0.00009 -0.00007 -3.11770 D61 1.06446 -0.00000 -0.00000 -0.00010 -0.00010 1.06436 D62 -1.02685 -0.00000 0.00004 -0.00011 -0.00007 -1.02692 D63 1.93027 0.00000 -0.00014 0.00017 0.00003 1.93030 D64 -1.23576 0.00000 -0.00014 0.00009 -0.00004 -1.23580 D65 -2.17860 0.00000 -0.00012 0.00014 0.00003 -2.17857 D66 0.93855 0.00000 -0.00012 0.00007 -0.00005 0.93851 D67 -0.10831 0.00000 -0.00010 0.00016 0.00006 -0.10825 D68 3.00884 0.00000 -0.00010 0.00008 -0.00002 3.00883 D69 0.00119 -0.00000 -0.00001 0.00004 0.00003 0.00122 D70 -3.14007 0.00000 -0.00001 0.00009 0.00008 -3.13999 D71 3.13638 -0.00000 0.00002 -0.00007 -0.00005 3.13633 D72 -0.00488 -0.00000 0.00002 -0.00002 0.00000 -0.00488 D73 3.13919 -0.00000 0.00003 -0.00009 -0.00006 3.13913 D74 0.00648 -0.00000 0.00003 -0.00009 -0.00007 0.00641 D75 0.00382 0.00000 -0.00000 0.00002 0.00002 0.00385 D76 -3.12889 0.00000 -0.00001 0.00002 0.00001 -3.12888 D77 -3.13902 0.00000 -0.00003 0.00006 0.00004 -3.13899 D78 0.00276 0.00000 -0.00001 0.00006 0.00004 0.00281 D79 0.00224 -0.00000 -0.00002 0.00001 -0.00001 0.00223 D80 -3.13916 -0.00000 -0.00001 0.00001 -0.00001 -3.13917 D81 -0.00028 -0.00000 -0.00002 -0.00001 -0.00003 -0.00031 D82 -3.14119 -0.00000 0.00001 -0.00001 0.00000 -3.14119 D83 3.13222 -0.00000 -0.00001 -0.00001 -0.00002 3.13220 D84 -0.00869 0.00000 0.00002 -0.00001 0.00001 -0.00868 D85 0.00227 0.00000 0.00001 -0.00000 0.00000 0.00228 D86 -3.13390 -0.00000 -0.00005 -0.00008 -0.00013 -3.13403 D87 3.13804 0.00000 -0.00000 0.00005 0.00004 3.13808 D88 0.00186 -0.00000 -0.00007 -0.00003 -0.00010 0.00177 D89 -3.03329 -0.00000 -0.00050 -0.00026 -0.00076 -3.03405 D90 0.10912 -0.00001 -0.00052 -0.00028 -0.00080 0.10831 D91 0.11435 -0.00000 -0.00049 -0.00031 -0.00080 0.11355 D92 -3.02642 -0.00001 -0.00051 -0.00033 -0.00084 -3.02727 D93 3.14147 -0.00000 -0.00002 0.00001 -0.00002 3.14146 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00168 D95 -0.00031 -0.00000 -0.00004 0.00001 -0.00002 -0.00034 D96 -3.14011 0.00000 -0.00001 0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00004 -0.00001 0.00004 3.14083 D98 -0.00261 0.00000 0.00002 0.00000 0.00002 -0.00259 D99 -0.00147 0.00000 0.00001 -0.00001 0.00001 -0.00146 D100 3.13831 -0.00000 -0.00001 -0.00000 -0.00001 3.13830 D101 -3.13562 -0.00000 -0.00005 -0.00002 -0.00007 -3.13569 D102 0.01470 -0.00000 -0.00010 -0.00004 -0.00014 0.01456 D103 0.00517 -0.00000 -0.00003 -0.00000 -0.00003 0.00514 D104 -3.12770 -0.00000 -0.00008 -0.00002 -0.00010 -3.12780 D105 3.13655 0.00000 0.00004 0.00001 0.00006 3.13660 D106 -0.00308 0.00000 0.00005 0.00002 0.00007 -0.00301 D107 -0.00426 0.00000 0.00002 -0.00001 0.00002 -0.00424 D108 3.13930 0.00000 0.00003 0.00000 0.00003 3.13934 D109 -0.00255 -0.00000 0.00001 -0.00000 0.00001 -0.00254 D110 -3.14006 -0.00000 -0.00001 0.00000 -0.00001 -3.14007 D111 3.13044 0.00000 0.00006 0.00002 0.00008 3.13053 D112 -0.00706 0.00000 0.00004 0.00002 0.00006 -0.00700 D113 0.00075 0.00000 -0.00001 0.00002 0.00001 0.00076 D114 -3.13963 -0.00000 -0.00001 -0.00000 -0.00001 -3.13964 D115 3.14034 0.00000 -0.00001 0.00001 -0.00000 3.14034 D116 -0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00007 D117 -0.00104 0.00000 0.00001 0.00001 0.00002 -0.00102 D118 -3.14092 0.00000 -0.00001 0.00003 0.00002 -3.14090 D119 3.13649 0.00000 0.00003 0.00001 0.00004 3.13652 D120 -0.00339 0.00000 0.00002 0.00002 0.00004 -0.00335 D121 0.00194 -0.00000 -0.00001 -0.00002 -0.00003 0.00191 D122 -3.14137 -0.00000 0.00000 -0.00003 -0.00003 -3.14140 D123 -3.14086 -0.00000 -0.00001 -0.00000 -0.00001 -3.14087 D124 -0.00098 -0.00000 0.00000 -0.00001 -0.00001 -0.00099 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003480 0.000006 NO RMS Displacement 0.000574 0.000004 NO Predicted change in Energy=-3.451362D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741983 -1.720895 2.572520 2 9 0 -3.563425 -1.078223 1.751207 3 9 0 -7.003040 -1.086592 -1.415744 4 8 0 -0.860781 0.261935 -1.266975 5 7 0 -2.108026 2.032530 0.712419 6 7 0 1.543168 -1.031431 0.240584 7 7 0 -1.804432 2.730045 -0.401695 8 7 0 -3.487584 3.731573 0.713613 9 7 0 8.625326 0.978411 -1.666982 10 6 0 -1.548434 -0.219483 -0.143416 11 6 0 -0.888463 -1.574362 0.260574 12 6 0 -1.410957 0.799851 1.010356 13 6 0 -3.027350 -0.455838 -0.472341 14 6 0 -0.801566 -2.523222 -0.935894 15 6 0 0.472962 -1.397442 0.875094 16 6 0 -3.961881 -0.870822 0.476066 17 6 0 -3.505633 -0.267017 -1.770334 18 6 0 2.642571 -0.977468 1.065878 19 6 0 -5.298950 -1.089376 0.191457 20 6 0 -4.839011 -0.474117 -2.107414 21 6 0 -3.114381 2.640399 1.359544 22 6 0 2.393986 -1.318586 2.372109 23 6 0 -5.715773 -0.882099 -1.114828 24 6 0 3.935608 -0.568263 0.499824 25 6 0 -2.661392 3.737099 -0.356568 26 6 0 5.119182 -0.613040 1.250146 27 6 0 3.993622 -0.118758 -0.826689 28 6 0 6.325241 -0.215973 0.698281 29 6 0 5.195345 0.279915 -1.389080 30 6 0 6.370725 0.234819 -0.628350 31 6 0 7.613861 0.644731 -1.201826 32 1 0 -1.536972 -2.017376 1.023366 33 1 0 -0.350172 1.024880 1.148886 34 1 0 -1.820300 0.405985 1.940778 35 1 0 -0.138792 -2.106954 -1.695810 36 1 0 -1.789882 -2.680217 -1.375594 37 1 0 -0.406617 -3.491843 -0.618687 38 1 0 -1.041046 1.219488 -1.328503 39 1 0 -2.795010 0.043934 -2.527901 40 1 0 -5.988191 -1.409661 0.963498 41 1 0 -5.199182 -0.324700 -3.118938 42 1 0 -3.530565 2.262358 2.283121 43 1 0 3.076504 -1.350014 3.209264 44 1 0 -2.681057 4.499393 -1.123198 45 1 0 5.105004 -0.968912 2.275226 46 1 0 3.077464 -0.086917 -1.405893 47 1 0 7.236497 -0.255192 1.285527 48 1 0 5.231412 0.628256 -2.415901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429912 0.000000 3 F 8.734643 4.675533 0.000000 4 O 4.608925 4.267285 6.290310 0.000000 5 N 5.066629 3.588043 6.182165 2.934046 0.000000 6 N 2.560310 5.325548 8.705409 3.118413 4.789750 7 N 5.927989 4.715077 6.528441 2.780424 1.349054 8 N 7.146620 4.921026 6.333033 4.781340 2.188591 9 N 9.349157 12.824953 15.766204 9.521532 11.044345 10 C 3.857014 2.896070 5.667754 1.402502 2.473289 11 C 2.832829 3.102186 6.358933 2.388756 3.834210 12 C 3.664651 2.951126 6.380911 2.403806 1.447124 13 C 5.007936 2.370423 4.134485 2.416746 2.905304 14 C 3.916023 4.115385 6.383765 2.805391 5.017834 15 C 1.748785 4.142692 7.825292 3.020076 4.295657 16 C 5.219586 1.351949 3.588057 3.733383 3.452839 17 C 6.246309 3.614228 3.609612 2.743793 3.661322 18 C 2.536708 6.244534 9.960330 4.387687 5.634997 19 C 6.523890 2.333450 2.342441 4.863168 4.494407 20 C 7.389434 4.108652 2.352989 4.132121 4.657576 21 C 5.946742 3.766058 6.059237 4.199333 1.342023 22 C 1.712054 5.994500 10.134385 5.131713 5.852577 23 C 7.483497 3.589599 1.337694 4.990281 4.984951 24 C 3.977923 7.619810 11.117198 5.178432 6.582920 25 C 7.067689 5.333264 6.575694 4.018434 2.086745 26 C 4.704879 8.709484 12.420930 6.546865 7.714968 27 C 4.969368 8.042081 11.054875 4.889172 6.650338 28 C 6.078679 9.981876 13.522950 7.465222 8.727884 29 C 6.287285 9.403296 12.274716 6.057383 7.799178 30 C 6.764106 10.299209 13.461936 7.259701 8.770328 31 C 8.189297 11.688486 14.720633 8.483534 10.005269 32 H 2.771537 2.349100 6.057517 3.301235 4.101772 33 H 3.280064 3.887264 7.436148 2.584413 2.072658 34 H 3.389396 2.297236 6.352545 3.351284 2.058471 35 H 4.375323 4.966721 6.945320 2.513324 5.178105 36 H 4.787301 3.935571 5.451446 3.087277 5.164397 37 H 3.826139 4.626812 7.066352 3.836324 5.931722 38 H 5.200291 4.596356 6.393042 0.976314 2.442303 39 H 6.452847 4.490040 4.496943 2.319202 3.863435 40 H 6.926837 2.570959 2.606738 5.836058 5.193015 41 H 8.345028 5.192476 2.595236 4.753486 5.458120 42 H 5.848480 3.382824 6.079075 4.871613 2.131559 43 H 2.448057 6.803562 11.093120 6.175541 6.674968 44 H 8.004218 6.336448 7.068829 4.614123 3.127821 45 H 4.437320 8.684941 12.658667 7.046472 7.967360 46 H 4.894091 7.419661 10.129956 3.956105 5.989040 47 H 6.781102 10.841243 14.517318 8.505798 9.637543 48 H 7.110403 9.880587 12.394468 6.210398 8.100970 6 7 8 9 10 6 N 0.000000 7 N 5.076185 0.000000 8 N 6.943950 2.253879 0.000000 9 N 7.604948 10.651245 12.647914 0.000000 10 C 3.219428 2.971861 4.483932 10.356717 0.000000 11 C 2.491587 4.450339 5.925675 10.037146 1.560278 12 C 3.559916 2.423708 3.604918 10.388792 1.545682 13 C 4.661460 3.413264 4.376382 11.801233 1.533379 14 C 3.017833 5.374749 7.004144 10.082768 2.548146 15 C 1.296884 4.883939 6.482191 8.863851 2.551665 16 C 5.512423 4.288507 4.632864 12.901554 2.575408 17 C 5.488033 3.708051 4.707339 12.195160 2.545535 18 C 1.375758 5.972877 7.738085 6.862022 4.427353 19 C 6.842540 5.210706 5.176412 14.199120 3.864612 20 C 6.823189 4.731258 5.241410 13.549619 3.840576 21 C 6.035492 2.196808 1.321805 12.236943 3.590265 22 C 2.312952 6.458491 7.927647 7.773034 4.804015 23 C 7.385911 5.371661 5.440036 14.471818 4.330060 24 C 2.450612 6.681290 8.581264 5.392653 5.532641 25 C 6.385437 1.323093 1.352003 11.692628 4.115660 26 C 3.739270 7.863919 9.656084 4.830673 6.823049 27 C 2.824316 6.474081 8.553714 4.833483 5.584925 28 C 4.872646 8.716682 10.577093 3.508762 7.918537 29 C 4.208779 7.481640 9.577500 3.511396 6.876018 30 C 5.065939 8.550480 10.545825 2.591315 7.946989 31 C 6.460911 9.679514 11.680736 1.162228 9.263625 32 H 3.327477 4.963904 6.078754 10.930921 2.143346 33 H 2.939076 2.725208 4.166414 9.406957 2.157386 34 H 4.033577 3.299801 3.917309 11.065925 2.192940 35 H 2.781252 5.276898 7.148994 9.291398 2.821270 36 H 4.054597 5.497238 6.953994 11.042963 2.762566 37 H 3.254787 6.380663 7.965244 10.132033 3.498280 38 H 3.769196 1.929641 4.057876 9.675300 1.931971 39 H 5.257443 3.566117 4.958402 11.490801 2.703536 40 H 7.575424 6.041917 5.722566 15.039189 4.727920 41 H 7.566052 5.314057 5.837068 13.961493 4.710919 42 H 6.384651 3.225911 2.150301 12.845914 3.997056 43 H 3.356438 7.315015 8.668221 7.745241 5.823110 44 H 7.091826 2.102291 2.148001 11.854421 4.950818 45 H 4.102481 8.281817 9.917952 5.632561 7.118968 46 H 2.440708 5.725084 7.884987 5.655251 4.796910 47 H 5.840244 9.669372 11.455449 3.488256 8.900458 48 H 4.838865 7.614305 9.769612 3.493156 7.200636 11 12 13 14 15 11 C 0.000000 12 C 2.544024 0.000000 13 C 2.522519 2.527424 0.000000 14 C 1.529517 3.898982 3.072959 0.000000 15 C 1.504132 2.897507 3.867091 2.484246 0.000000 16 C 3.160269 3.095776 1.394645 3.835577 4.483791 17 C 3.561364 3.641168 1.396135 3.619217 4.909722 18 C 3.670558 4.426402 5.897985 4.272999 2.218102 19 C 4.437610 4.399575 2.449931 4.853174 5.820415 20 C 4.735477 4.805730 2.440474 4.676779 6.161570 21 C 4.891488 2.532035 3.598619 6.105828 5.422903 22 C 3.911325 4.562865 6.182727 4.754532 2.436719 23 C 5.066940 5.086925 2.796803 5.184085 6.521182 24 C 4.933674 5.542395 7.031396 5.322026 3.580262 25 C 5.633450 3.472679 4.210470 6.556386 6.140414 26 C 6.164023 6.685542 8.328125 6.594150 4.726870 27 C 5.209191 5.781699 7.037985 5.365370 4.114139 28 C 7.353525 7.808844 9.428619 7.667157 5.972964 29 C 6.570572 7.047755 8.306290 6.635201 5.499173 30 C 7.533866 7.972402 9.424711 7.690457 6.301446 31 C 8.908002 9.293285 10.722816 8.995891 7.712101 32 H 1.094841 2.820075 2.626170 2.152998 2.108588 33 H 2.799092 1.093203 3.462396 4.139939 2.572967 34 H 2.759198 1.090127 2.832464 4.230049 3.105975 35 H 2.161736 4.170282 3.544972 1.090881 2.736275 36 H 2.170834 4.236415 2.700936 1.093048 3.439706 37 H 2.163795 4.699055 4.013351 1.093083 2.718742 38 H 3.217770 2.404826 2.735898 3.770859 3.741174 39 H 3.745584 3.873793 2.128164 3.619199 4.933314 40 H 5.150579 5.082835 3.426075 5.634607 6.461770 41 H 5.618279 5.715446 3.426153 5.379425 7.019707 42 H 5.078564 2.872559 3.903125 6.380539 5.604008 43 H 4.946318 5.440076 7.184066 5.796393 3.497003 44 H 6.482184 4.455537 5.009775 7.272187 6.979518 45 H 6.351931 6.869219 8.599276 6.900343 4.857964 46 H 4.551722 5.174025 6.186790 4.604710 3.701865 47 H 8.294921 8.715922 10.415226 8.642287 6.871578 48 H 7.033343 7.475944 8.553353 6.965562 6.130003 16 17 18 19 20 16 C 0.000000 17 C 2.370454 0.000000 18 C 6.631594 6.808028 0.000000 19 C 1.384385 2.782244 7.990299 0.000000 20 C 2.757010 1.390831 8.142310 2.423819 0.000000 21 C 3.718529 4.289788 6.805710 4.477498 4.969342 22 C 6.647745 7.284993 1.372733 7.999315 8.549590 23 C 2.367955 2.385945 8.638663 1.386754 1.385782 24 C 7.903318 7.785655 1.469629 9.254388 9.154261 25 C 4.859783 4.329483 7.237577 5.527377 5.053892 26 C 9.117639 9.144969 2.510052 10.482613 10.509905 27 C 8.096468 7.559845 2.478816 9.398436 8.932073 28 C 10.310339 10.136209 3.778500 11.667970 11.514299 29 C 9.415824 8.726482 3.758256 10.700620 10.088254 30 C 10.450116 9.954818 4.270736 11.773143 11.329095 31 C 11.794491 11.171286 5.699802 13.103017 12.535786 32 H 2.737573 3.839809 4.307180 3.963046 4.804882 33 H 4.134103 4.488627 3.601777 5.465999 5.744576 34 H 2.891710 4.131056 4.753589 4.170999 5.125920 35 H 4.567392 3.837517 4.079049 5.587886 4.992758 36 H 3.379368 2.987164 5.339174 4.159324 3.834009 37 H 4.550619 4.618407 4.296206 5.510272 5.564988 38 H 4.019594 2.911889 4.912099 5.076502 4.230784 39 H 3.349953 1.084243 6.597408 3.866395 2.150145 40 H 2.152643 3.865561 8.642183 1.083366 3.409745 41 H 3.840991 2.165680 8.912456 3.399029 1.084079 42 H 3.642568 4.777955 7.077129 4.328552 5.336396 43 H 7.565637 8.324290 2.218376 8.906364 9.575471 44 H 5.747814 4.880305 7.945380 6.309993 5.510104 45 H 9.244187 9.539511 2.743387 10.611261 10.878225 46 H 7.328618 6.595636 2.663055 8.586079 7.956923 47 H 11.244460 11.168338 4.655543 12.610721 12.545034 48 H 9.753324 8.806487 4.626363 10.983492 10.135275 21 22 23 24 25 21 C 0.000000 22 C 6.858640 0.000000 23 C 5.029687 8.838407 0.000000 24 C 7.793393 2.538707 9.790544 0.000000 25 C 2.086382 7.652613 5.589382 7.924012 0.000000 26 C 8.853722 3.030394 11.093320 1.402082 9.057736 27 C 7.931977 3.772364 9.743616 1.401806 7.705703 28 C 9.884462 4.412734 12.194963 2.423601 9.874162 29 C 9.065227 4.954731 10.976247 2.423696 8.645607 30 C 9.985277 5.218264 12.147741 2.801342 9.691180 31 C 11.208857 6.623800 13.417076 4.230427 10.763737 32 H 4.929108 4.214244 4.829400 5.685346 6.023498 33 H 3.208602 3.810316 6.127858 4.618149 3.868367 34 H 2.646712 4.573882 5.115721 6.012984 4.132984 35 H 6.381745 4.856383 5.739384 4.877409 6.504617 36 H 6.127334 5.779625 4.325950 6.384261 6.555905 37 H 6.989261 4.638026 5.936671 5.352878 7.576960 38 H 3.680122 5.651176 5.129854 5.595170 3.147784 39 H 4.685707 7.265826 3.374192 7.405615 4.286258 40 H 4.981829 8.500198 2.161474 9.970192 6.268916 41 H 5.761510 9.423141 2.143366 9.828486 5.528949 42 H 1.081258 6.923249 5.119453 8.181461 3.146153 43 H 7.594203 1.080577 9.809223 2.947924 8.456792 44 H 3.131714 8.474792 6.178190 8.490912 1.081295 45 H 9.023518 2.735192 11.339719 2.163344 9.454618 46 H 7.309229 4.032052 8.833915 2.144729 6.975575 47 H 10.748516 5.075567 13.187722 3.407523 10.798291 48 H 9.378430 5.896288 11.127211 3.407671 8.729382 26 27 28 29 30 26 C 0.000000 27 C 2.413389 0.000000 28 C 1.384484 2.787729 0.000000 29 C 2.787236 1.385411 2.424798 0.000000 30 C 2.411218 2.411426 1.401867 1.400808 0.000000 31 C 3.717201 3.718841 2.451889 2.453034 1.429087 32 H 6.806466 6.133101 8.072493 7.511427 8.386431 33 H 5.710243 4.907072 6.804698 6.144022 6.996659 34 H 7.047822 6.460334 8.263200 7.766796 8.586187 35 H 6.209406 4.667455 7.147811 5.851858 6.999799 36 H 7.674822 6.349117 8.730904 7.586565 8.697777 37 H 6.504959 5.548249 7.601555 6.797179 7.734369 38 H 6.925027 5.233603 7.773712 6.307063 7.509603 39 H 8.794298 7.000436 9.677540 8.074551 9.362448 40 H 11.139592 10.222905 12.373999 11.552522 12.569054 41 H 11.208954 9.476521 12.140647 10.554816 11.848157 42 H 9.173498 8.482571 10.285463 9.672468 10.517753 43 H 2.924689 4.318103 4.259739 5.318921 5.300082 44 H 9.623588 8.121981 10.327917 8.939373 10.018294 45 H 1.085189 3.402912 2.131350 3.872321 3.388477 46 H 3.391159 1.084360 3.871984 2.149481 3.399067 47 H 2.147634 3.872507 1.084797 3.406782 2.156988 48 H 3.872120 2.148429 3.406950 1.084898 2.155960 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.312412 3.267962 0.000000 34 H 9.946676 2.606645 1.780842 0.000000 35 H 8.241324 3.058897 4.236197 4.729387 0.000000 36 H 9.975764 2.501665 4.708876 4.530330 1.776870 37 H 9.043194 2.479534 4.850597 4.872619 1.774779 38 H 8.674896 4.031690 2.579271 3.457922 3.466149 39 H 10.510187 4.294549 4.523080 4.588053 3.517696 40 H 13.925695 4.492911 6.143990 4.650050 6.463250 41 H 12.991889 5.782353 6.599135 6.127925 5.550609 42 H 11.788121 4.886463 3.596211 2.547220 6.813729 43 H 6.635083 5.148562 4.650526 5.354557 5.913615 44 H 10.993177 6.955929 4.761053 5.185059 7.101747 45 H 4.581277 6.839757 5.916316 7.068382 6.675452 46 H 4.599549 5.560665 4.417203 5.952415 3.809055 47 H 2.671927 8.952530 7.695116 9.104509 8.167759 48 H 2.674007 8.039835 6.634689 8.291965 6.069514 36 37 38 39 40 36 H 0.000000 37 H 1.773434 0.000000 38 H 3.971230 4.806555 0.000000 39 H 3.123954 4.674531 2.428347 0.000000 40 H 4.971062 6.163827 6.053093 4.949667 0.000000 41 H 4.495668 6.265040 4.783332 2.503050 4.297203 42 H 6.391026 7.161729 4.508781 5.348680 4.611405 43 H 6.817043 5.601140 6.644388 8.326634 9.338936 44 H 7.239108 8.323909 3.672814 4.673039 7.085785 45 H 7.987272 6.716984 7.453180 9.300866 11.179171 46 H 5.515177 4.934778 4.321436 5.980131 9.463074 47 H 9.717913 8.515817 8.804860 10.736053 13.278889 48 H 7.831143 7.210587 6.393412 8.048442 11.893399 41 42 43 44 45 41 H 0.000000 42 H 6.217667 0.000000 43 H 10.468256 7.586853 0.000000 44 H 5.796189 4.162811 9.280910 0.000000 45 H 11.648530 9.220315 2.265497 10.103187 0.000000 46 H 8.455408 7.924264 4.784881 7.367137 4.294120 47 H 13.192810 11.102381 4.712211 11.259036 2.456046 48 H 10.497603 10.075878 6.340320 8.903030 4.957176 46 47 48 46 H 0.000000 47 H 4.956775 0.000000 48 H 2.484166 4.301327 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758039 0.0627573 0.0597900 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8223299375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000005 -0.000011 -0.000033 Rot= 1.000000 -0.000016 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2458 938. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3154 597. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196483 A.U. after 7 cycles NFock= 7 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 0.000003425 0.000000604 0.000005560 2 9 -0.000000846 -0.000004048 0.000005307 3 9 -0.000002806 0.000000732 -0.000001898 4 8 -0.000016106 0.000003199 0.000005543 5 7 -0.000012075 0.000003130 -0.000003352 6 7 -0.000010292 0.000004510 0.000007649 7 7 0.000005160 0.000002350 0.000004883 8 7 -0.000006030 -0.000008928 0.000001134 9 7 -0.000002276 -0.000006663 -0.000002415 10 6 0.000005051 0.000001552 -0.000003558 11 6 0.000004332 0.000002289 -0.000000730 12 6 -0.000001707 -0.000001474 -0.000008096 13 6 0.000000238 -0.000002075 0.000010178 14 6 -0.000000469 0.000003761 0.000004609 15 6 0.000002721 -0.000001451 -0.000020042 16 6 0.000009642 0.000002905 -0.000014286 17 6 -0.000001913 0.000000734 -0.000001580 18 6 0.000012876 0.000003198 0.000003572 19 6 -0.000013271 -0.000000739 -0.000009941 20 6 0.000004947 0.000001177 -0.000001886 21 6 0.000006624 0.000009101 0.000008905 22 6 -0.000004789 -0.000005427 -0.000005185 23 6 0.000002871 -0.000003080 0.000012806 24 6 -0.000003327 -0.000002456 -0.000004302 25 6 0.000010383 -0.000004716 -0.000002922 26 6 -0.000007221 0.000003383 -0.000005060 27 6 0.000000428 -0.000006000 0.000013649 28 6 0.000001750 0.000002119 -0.000010209 29 6 0.000003577 0.000000967 -0.000000092 30 6 -0.000003423 -0.000008005 0.000002848 31 6 0.000008034 0.000017773 0.000003292 32 1 -0.000002585 -0.000001795 0.000000760 33 1 0.000000861 0.000001663 -0.000000438 34 1 0.000003135 -0.000000588 0.000000427 35 1 -0.000000369 0.000000341 -0.000000944 36 1 -0.000001579 -0.000001029 -0.000003168 37 1 0.000002243 -0.000001982 -0.000003048 38 1 0.000004632 -0.000004502 0.000005502 39 1 0.000000128 0.000002513 0.000000457 40 1 0.000002322 -0.000000051 -0.000000360 41 1 0.000000293 0.000001036 0.000001880 42 1 -0.000000678 -0.000004794 0.000002289 43 1 -0.000000931 -0.000003010 -0.000001216 44 1 -0.000001752 0.000001191 0.000002838 45 1 0.000000862 0.000000513 0.000001256 46 1 -0.000002947 0.000001412 -0.000000909 47 1 -0.000000626 -0.000000086 -0.000001862 48 1 0.000001479 0.000000745 0.000002157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020042 RMS 0.000005436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014465 RMS 0.000003302 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.24D-08 DEPred=-3.45D-08 R= 9.39D-01 Trust test= 9.39D-01 RLast= 2.31D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00189 0.00366 0.00478 0.00691 0.00705 Eigenvalues --- 0.00894 0.00996 0.01282 0.01494 0.01584 Eigenvalues --- 0.01706 0.01788 0.01883 0.01959 0.02052 Eigenvalues --- 0.02066 0.02093 0.02139 0.02144 0.02174 Eigenvalues --- 0.02177 0.02181 0.02182 0.02196 0.02212 Eigenvalues --- 0.02217 0.02237 0.02245 0.02270 0.02278 Eigenvalues --- 0.02285 0.02398 0.02487 0.02515 0.02538 Eigenvalues --- 0.02810 0.03570 0.03873 0.04907 0.04919 Eigenvalues --- 0.05467 0.05637 0.05710 0.05861 0.06107 Eigenvalues --- 0.06714 0.08074 0.08275 0.09362 0.12752 Eigenvalues --- 0.14660 0.15576 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16012 0.16067 0.16138 0.16375 0.16965 Eigenvalues --- 0.17807 0.18888 0.19981 0.21978 0.22318 Eigenvalues --- 0.22680 0.22885 0.23493 0.24016 0.24112 Eigenvalues --- 0.24354 0.24652 0.24784 0.24973 0.24992 Eigenvalues --- 0.25011 0.25292 0.25650 0.25866 0.26854 Eigenvalues --- 0.27316 0.27826 0.29057 0.29537 0.30539 Eigenvalues --- 0.31886 0.33051 0.33240 0.34375 0.34447 Eigenvalues --- 0.34487 0.34582 0.34736 0.34869 0.35143 Eigenvalues --- 0.35391 0.35402 0.35411 0.35477 0.35493 Eigenvalues --- 0.35551 0.35633 0.35844 0.35898 0.36022 Eigenvalues --- 0.36307 0.41350 0.41701 0.41945 0.42418 Eigenvalues --- 0.42872 0.43295 0.44893 0.45390 0.46412 Eigenvalues --- 0.46775 0.47061 0.47533 0.47615 0.47747 Eigenvalues --- 0.48226 0.48694 0.48966 0.50911 0.52411 Eigenvalues --- 0.53440 0.53827 0.55662 0.57052 0.61225 Eigenvalues --- 0.63109 0.65629 1.26678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.89438721D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25380 0.16719 -0.42099 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033166 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30472 0.00001 0.00007 0.00001 0.00007 3.30480 R2 3.23531 -0.00000 -0.00003 0.00001 -0.00002 3.23529 R3 2.55481 0.00001 0.00001 0.00001 0.00002 2.55483 R4 2.52787 0.00000 -0.00002 -0.00000 -0.00002 2.52786 R5 2.65035 -0.00001 -0.00002 -0.00003 -0.00005 2.65030 R6 1.84497 -0.00001 -0.00000 -0.00001 -0.00001 1.84495 R7 2.54934 -0.00000 -0.00003 0.00001 -0.00002 2.54932 R8 2.73467 -0.00000 -0.00000 -0.00001 -0.00001 2.73466 R9 2.53606 -0.00000 0.00002 -0.00000 0.00001 2.53607 R10 2.45076 -0.00001 0.00000 -0.00002 -0.00001 2.45074 R11 2.59981 0.00001 0.00003 0.00000 0.00003 2.59983 R12 2.50028 -0.00001 0.00000 -0.00001 -0.00001 2.50028 R13 2.49785 -0.00000 0.00001 -0.00001 -0.00000 2.49785 R14 2.55491 0.00001 0.00002 0.00000 0.00002 2.55494 R15 2.19629 -0.00000 0.00001 -0.00001 0.00001 2.19630 R16 2.94850 -0.00000 0.00002 0.00001 0.00003 2.94853 R17 2.92091 -0.00000 0.00002 -0.00003 -0.00001 2.92090 R18 2.89767 -0.00000 0.00001 -0.00001 0.00000 2.89767 R19 2.89037 -0.00000 -0.00001 -0.00000 -0.00001 2.89036 R20 2.84240 -0.00000 -0.00001 -0.00000 -0.00001 2.84238 R21 2.06895 0.00000 -0.00002 0.00001 -0.00000 2.06895 R22 2.06585 0.00000 -0.00000 0.00000 -0.00000 2.06585 R23 2.06004 -0.00000 -0.00001 0.00000 -0.00001 2.06003 R24 2.63550 -0.00001 -0.00002 -0.00001 -0.00003 2.63547 R25 2.63831 0.00000 0.00003 -0.00001 0.00003 2.63834 R26 2.06147 -0.00000 0.00001 -0.00000 0.00000 2.06147 R27 2.06556 0.00000 -0.00001 0.00001 -0.00000 2.06556 R28 2.06563 0.00000 -0.00001 0.00001 0.00000 2.06563 R29 2.61611 0.00001 -0.00000 0.00001 0.00001 2.61612 R30 2.62829 -0.00000 -0.00002 -0.00000 -0.00002 2.62827 R31 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 R32 2.59409 -0.00000 -0.00000 -0.00000 -0.00001 2.59408 R33 2.77720 -0.00000 -0.00000 -0.00001 -0.00001 2.77719 R34 2.62059 -0.00001 0.00001 -0.00002 -0.00001 2.62058 R35 2.04727 -0.00000 0.00001 -0.00001 -0.00000 2.04727 R36 2.61875 0.00000 0.00002 -0.00000 0.00002 2.61877 R37 2.04861 -0.00000 0.00001 -0.00001 0.00000 2.04861 R38 2.04328 0.00000 -0.00001 0.00001 -0.00000 2.04328 R39 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00002 -0.00002 0.00000 2.64955 R41 2.64903 -0.00001 0.00003 -0.00003 -0.00000 2.64903 R42 2.04335 0.00000 -0.00001 0.00000 -0.00000 2.04335 R43 2.61630 0.00000 0.00001 0.00001 0.00001 2.61631 R44 2.05071 0.00000 -0.00002 0.00001 -0.00001 2.05070 R45 2.61805 0.00001 -0.00001 0.00001 -0.00000 2.61804 R46 2.04914 0.00000 -0.00001 0.00001 -0.00000 2.04914 R47 2.64915 -0.00001 0.00001 -0.00002 -0.00001 2.64914 R48 2.04997 -0.00000 -0.00000 -0.00000 -0.00001 2.04996 R49 2.64714 -0.00000 0.00002 -0.00001 0.00001 2.64715 R50 2.05016 -0.00000 -0.00000 -0.00000 -0.00001 2.05015 R51 2.70058 0.00001 -0.00003 0.00002 -0.00001 2.70058 A1 1.56215 0.00000 -0.00002 0.00000 -0.00002 1.56213 A2 1.87195 -0.00000 0.00001 0.00000 0.00001 1.87196 A3 2.09676 -0.00001 0.00003 -0.00004 -0.00001 2.09675 A4 1.91005 0.00001 -0.00001 0.00002 0.00001 1.91006 A5 2.27544 0.00000 -0.00000 0.00002 0.00002 2.27546 A6 1.95737 0.00000 -0.00002 0.00002 0.00001 1.95738 A7 1.79221 -0.00000 0.00000 -0.00000 0.00000 1.79222 A8 1.79020 0.00000 -0.00004 0.00003 -0.00001 1.79019 A9 1.87350 0.00000 0.00001 0.00001 0.00002 1.87353 A10 1.90499 -0.00001 0.00009 -0.00008 0.00001 1.90500 A11 1.93259 -0.00000 0.00001 -0.00003 -0.00002 1.93257 A12 1.91959 0.00000 -0.00007 0.00006 -0.00002 1.91957 A13 1.90673 -0.00000 -0.00004 0.00002 -0.00002 1.90672 A14 1.92576 0.00001 0.00000 0.00001 0.00002 1.92578 A15 1.93927 0.00000 0.00002 -0.00001 0.00001 1.93928 A16 1.96763 -0.00000 -0.00001 0.00000 -0.00000 1.96762 A17 1.85586 0.00000 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-0.00000 -0.00000 -0.00001 -3.13965 D115 3.14034 -0.00000 -0.00000 -0.00001 -0.00001 3.14032 D116 -0.00007 -0.00000 -0.00001 -0.00000 -0.00001 -0.00008 D117 -0.00102 -0.00000 0.00001 -0.00001 -0.00000 -0.00102 D118 -3.14090 -0.00000 0.00000 -0.00002 -0.00002 -3.14092 D119 3.13652 0.00000 0.00002 0.00001 0.00003 3.13655 D120 -0.00335 -0.00000 0.00002 -0.00001 0.00001 -0.00335 D121 0.00191 0.00000 -0.00001 0.00000 -0.00001 0.00190 D122 -3.14140 0.00000 -0.00001 0.00002 0.00001 -3.14139 D123 -3.14087 -0.00000 -0.00000 -0.00000 -0.00001 -3.14088 D124 -0.00099 0.00000 -0.00000 0.00001 0.00001 -0.00098 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002089 0.000006 NO RMS Displacement 0.000332 0.000004 NO Predicted change in Energy=-1.784116D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741982 -1.721131 2.572467 2 9 0 -3.563547 -1.078491 1.751148 3 9 0 -7.003042 -1.086692 -1.415929 4 8 0 -0.860878 0.261965 -1.266928 5 7 0 -2.107947 2.032505 0.712487 6 7 0 1.543101 -1.031391 0.240563 7 7 0 -1.804168 2.730065 -0.401536 8 7 0 -3.487193 3.731805 0.713791 9 7 0 8.625257 0.978213 -1.667184 10 6 0 -1.548484 -0.219495 -0.143389 11 6 0 -0.888515 -1.574407 0.260553 12 6 0 -1.410981 0.799777 1.010427 13 6 0 -3.027402 -0.455852 -0.472312 14 6 0 -0.801634 -2.523235 -0.935932 15 6 0 0.472922 -1.397516 0.875038 16 6 0 -3.961950 -0.870967 0.476000 17 6 0 -3.505666 -0.266923 -1.770311 18 6 0 2.642530 -0.977497 1.065853 19 6 0 -5.299006 -1.089556 0.191335 20 6 0 -4.839013 -0.474048 -2.107452 21 6 0 -3.114155 2.640555 1.359685 22 6 0 2.393964 -1.318799 2.372035 23 6 0 -5.715806 -0.882176 -1.114936 24 6 0 3.935546 -0.568215 0.499820 25 6 0 -2.660955 3.737261 -0.356371 26 6 0 5.119036 -0.612417 1.250310 27 6 0 3.993632 -0.119225 -0.826865 28 6 0 6.325088 -0.215326 0.698425 29 6 0 5.195335 0.279474 -1.389277 30 6 0 6.370633 0.234930 -0.628381 31 6 0 7.613750 0.644884 -1.201859 32 1 0 -1.537038 -2.017416 1.023333 33 1 0 -0.350190 1.024745 1.149003 34 1 0 -1.820364 0.405890 1.940818 35 1 0 -0.138921 -2.106931 -1.695884 36 1 0 -1.789965 -2.680279 -1.375583 37 1 0 -0.406615 -3.491839 -0.618761 38 1 0 -1.040974 1.219553 -1.328302 39 1 0 -2.795036 0.044147 -2.527822 40 1 0 -5.988252 -1.409940 0.963330 41 1 0 -5.199164 -0.324547 -3.118971 42 1 0 -3.530432 2.262438 2.283188 43 1 0 3.076506 -1.350390 3.209164 44 1 0 -2.680472 4.499602 -1.122955 45 1 0 5.104812 -0.967807 2.275551 46 1 0 3.077531 -0.087801 -1.406180 47 1 0 7.236276 -0.254091 1.285802 48 1 0 5.231462 0.627408 -2.416230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430026 0.000000 3 F 8.734713 4.675529 0.000000 4 O 4.608990 4.267321 6.290251 0.000000 5 N 5.066696 3.588299 6.182355 2.933953 0.000000 6 N 2.560333 5.325593 8.705377 3.118400 4.789606 7 N 5.927961 4.715354 6.528776 2.780327 1.349043 8 N 7.146685 4.921472 6.333626 4.781273 2.188594 9 N 9.349178 12.825052 15.766125 9.521553 11.044276 10 C 3.857074 2.896139 5.667768 1.402478 2.473263 11 C 2.832842 3.102193 6.358922 2.388770 3.834197 12 C 3.664723 2.951287 6.380996 2.403789 1.447117 13 C 5.007980 2.370423 4.134499 2.416713 2.905352 14 C 3.915991 4.115318 6.383691 2.805424 5.017819 15 C 1.748824 4.142756 7.825291 3.020086 4.295620 16 C 5.219668 1.351959 3.588060 3.733361 3.453028 17 C 6.246355 3.614230 3.609605 2.743724 3.661321 18 C 2.536722 6.244616 9.960333 4.387711 5.634892 19 C 6.523973 2.333444 2.342444 4.863139 4.494633 20 C 7.389476 4.108644 2.352990 4.132039 4.657637 21 C 5.946843 3.766497 6.059690 4.199291 1.342030 22 C 1.712042 5.994596 10.134410 5.131750 5.852567 23 C 7.483570 3.589596 1.337684 4.990239 4.985127 24 C 3.977931 7.619882 11.117177 5.178444 6.582764 25 C 7.067681 5.333645 6.576238 4.018342 2.086736 26 C 4.704886 8.709496 12.420891 6.546786 7.714541 27 C 4.969385 8.042220 11.054856 4.889298 6.650475 28 C 6.078697 9.981903 13.522900 7.465154 8.727486 29 C 6.287304 9.403423 12.274670 6.057474 7.799260 30 C 6.764120 10.299279 13.461875 7.259698 8.770149 31 C 8.189308 11.688552 14.720557 8.483524 10.005079 32 H 2.771558 2.349049 6.057511 3.301222 4.101759 33 H 3.280080 3.887396 7.436228 2.584445 2.072640 34 H 3.389516 2.297400 6.352614 3.351263 2.058489 35 H 4.375346 4.966667 6.945172 2.513343 5.178054 36 H 4.787255 3.935449 5.451359 3.087362 5.164444 37 H 3.826044 4.626763 7.066332 3.836342 5.931705 38 H 5.200245 4.596454 6.393176 0.976308 2.442159 39 H 6.452879 4.490045 4.496934 2.319108 3.863323 40 H 6.926919 2.570936 2.606753 5.836033 5.193277 41 H 8.345066 5.192468 2.595225 4.753397 5.458149 42 H 5.848592 3.383190 6.079405 4.871523 2.131534 43 H 2.448027 6.803678 11.093165 6.175604 6.675022 44 H 8.004178 6.336830 7.069450 4.614024 3.127811 45 H 4.437335 8.684912 12.658644 7.046343 7.966738 46 H 4.894097 7.419845 10.129947 3.956361 5.989459 47 H 6.781118 10.841234 14.517257 8.505683 9.636996 48 H 7.110427 9.880755 12.394428 6.210560 8.101240 6 7 8 9 10 6 N 0.000000 7 N 5.075929 0.000000 8 N 6.943763 2.253888 0.000000 9 N 7.604929 10.650998 12.647639 0.000000 10 C 3.219394 2.971854 4.483985 10.356711 0.000000 11 C 2.491591 4.450310 5.925743 10.037126 1.560293 12 C 3.559841 2.423685 3.604919 10.388817 1.545676 13 C 4.661431 3.413411 4.376610 11.801217 1.533379 14 C 3.017868 5.374738 7.004237 10.082715 2.548161 15 C 1.296876 4.883821 6.482164 8.863834 2.551668 16 C 5.512418 4.288767 4.633297 12.901569 2.575437 17 C 5.487994 3.708177 4.707540 12.195093 2.545522 18 C 1.375773 5.972636 7.737893 6.862020 4.427351 19 C 6.842532 5.211036 5.176983 14.199115 3.864643 20 C 6.823136 4.731465 5.241758 13.549518 3.840562 21 C 6.035367 2.196810 1.321803 12.236794 3.590326 22 C 2.312951 6.458352 7.927571 7.773067 4.804032 23 C 7.385891 5.371977 5.440568 14.471770 4.330084 24 C 2.450620 6.680974 8.580969 5.392655 5.532623 25 C 6.385175 1.323089 1.352016 11.692269 4.115685 26 C 3.739310 7.863303 9.655429 4.830679 6.822948 27 C 2.824279 6.474091 8.553760 4.833472 5.585002 28 C 4.872679 8.716080 10.576433 3.508763 7.918447 29 C 4.208748 7.481583 9.577463 3.511386 6.876068 30 C 5.065935 8.550119 10.545440 2.591315 7.946957 31 C 6.460902 9.679137 11.680314 1.162231 9.263587 32 H 3.327497 4.963888 6.078854 10.930916 2.143337 33 H 2.938964 2.725131 4.166338 9.407004 2.157387 34 H 4.033552 3.299799 3.917349 11.065995 2.192931 35 H 2.781333 5.276828 7.149007 9.291380 2.821263 36 H 4.054638 5.497344 6.954199 11.042936 2.762620 37 H 3.254787 6.380629 7.965343 10.131894 3.498296 38 H 3.769023 1.929509 4.057775 9.675180 1.931953 39 H 5.257392 3.566099 4.958423 11.490703 2.703501 40 H 7.575419 6.042272 5.723208 15.039200 4.727952 41 H 7.565992 5.314235 5.837371 13.961356 4.710900 42 H 6.384541 3.225896 2.150329 12.845834 3.997047 43 H 3.356438 7.314933 8.668203 7.745308 5.823149 44 H 7.091519 2.102288 2.148010 11.853940 4.950841 45 H 4.102560 8.281006 9.917056 5.632556 7.118819 46 H 2.440614 5.725440 7.885383 5.655243 4.797082 47 H 5.840287 9.668605 11.454578 3.488262 8.900325 48 H 4.838820 7.614477 9.769814 3.493133 7.200745 11 12 13 14 15 11 C 0.000000 12 C 2.544018 0.000000 13 C 2.522517 2.527436 0.000000 14 C 1.529510 3.898977 3.072956 0.000000 15 C 1.504125 2.897502 3.867085 2.484220 0.000000 16 C 3.160261 3.095874 1.394631 3.835510 4.483813 17 C 3.561376 3.641161 1.396149 3.619242 4.909712 18 C 3.670571 4.426368 5.897983 4.273023 2.218113 19 C 4.437601 4.399685 2.449938 4.853094 5.820434 20 C 4.735469 4.805746 2.440481 4.676756 6.161549 21 C 4.891570 2.532044 3.598815 6.105926 5.422916 22 C 3.911312 4.562888 6.182733 4.754489 2.436719 23 C 5.066941 5.087008 2.796826 5.184034 6.521191 24 C 4.933684 5.542335 7.031381 5.322064 3.580265 25 C 5.633466 3.472662 4.210691 6.556429 6.140316 26 C 6.164067 6.685280 8.328049 6.594332 4.726900 27 C 5.209165 5.781873 7.038036 5.365234 4.114110 28 C 7.353564 7.808620 9.428550 7.667316 5.972990 29 C 6.570544 7.047887 8.306319 6.635084 5.499146 30 C 7.533866 7.972343 9.424680 7.690479 6.301439 31 C 8.907997 9.293222 10.722778 8.995910 7.712090 32 H 1.094839 2.820041 2.626142 2.152996 2.108603 33 H 2.799058 1.093203 3.462411 4.139917 2.572920 34 H 2.759204 1.090123 2.832443 4.230044 3.106014 35 H 2.161740 4.170277 3.544928 1.090882 2.736286 36 H 2.170831 4.236444 2.700967 1.093048 3.439685 37 H 2.163785 4.699039 4.013376 1.093083 2.718678 38 H 3.217750 2.404739 2.735982 3.770902 3.741074 39 H 3.745607 3.873731 2.128171 3.619283 4.933294 40 H 5.150559 5.082959 3.426074 5.634503 6.461789 41 H 5.618276 5.715449 3.426163 5.379419 7.019681 42 H 5.078598 2.872520 3.903194 6.380575 5.604016 43 H 4.946300 5.440147 7.184090 5.796323 3.497001 44 H 6.482190 4.455517 5.010012 7.272225 6.979389 45 H 6.352019 6.868802 8.599171 6.900659 4.858034 46 H 4.551649 5.174410 6.186903 4.604388 3.701796 47 H 8.294974 8.715590 10.415121 8.642518 6.871615 48 H 7.033298 7.476212 8.553427 6.965349 6.129965 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631624 6.808014 0.000000 19 C 1.384390 2.782238 7.990328 0.000000 20 C 2.756992 1.390819 8.142285 2.423812 0.000000 21 C 3.718929 4.289939 6.805591 4.477984 4.969599 22 C 6.647792 7.284991 1.372728 7.999362 8.549582 23 C 2.367956 2.385953 8.638676 1.386749 1.385793 24 C 7.903333 7.785622 1.469624 9.254400 9.154213 25 C 4.860163 4.329694 7.237307 5.527880 5.054240 26 C 9.117605 9.144889 2.510058 10.482591 10.509826 27 C 8.096534 7.559853 2.478808 9.398479 8.932044 28 C 10.310310 10.136126 3.778510 11.667947 11.514210 29 C 9.415872 8.726463 3.758252 10.700644 10.088197 30 C 10.450116 9.954754 4.270732 11.773134 11.329009 31 C 11.794484 11.171210 5.699795 13.102998 12.535685 32 H 2.737539 3.839813 4.307207 3.963023 4.804876 33 H 4.134183 4.488633 3.601703 5.466094 5.744598 34 H 2.891789 4.131028 4.753604 4.171091 5.125916 35 H 4.567301 3.837465 4.079128 5.587766 4.992650 36 H 3.379273 2.987260 5.339203 4.159207 3.834029 37 H 4.550591 4.618470 4.296176 5.510237 5.565017 38 H 4.019686 2.911990 4.911946 5.076625 4.230893 39 H 3.349935 1.084243 6.597377 3.866389 2.150134 40 H 2.152646 3.865555 8.642218 1.083366 3.409743 41 H 3.840974 2.165673 8.912422 3.399019 1.084080 42 H 3.642851 4.777984 7.077044 4.328923 5.336521 43 H 7.565705 8.324305 2.218370 8.906432 9.575480 44 H 5.748204 4.880551 7.945052 6.310528 5.510510 45 H 9.244130 9.539421 2.743409 10.611231 10.878150 46 H 7.328727 6.595692 2.663030 8.586148 7.956923 47 H 11.244402 11.168227 4.655554 12.610676 12.544925 48 H 9.753407 8.806500 4.626359 10.983539 10.135236 21 22 23 24 25 21 C 0.000000 22 C 6.858623 0.000000 23 C 5.030106 8.838438 0.000000 24 C 7.793194 2.538709 9.790537 0.000000 25 C 2.086384 7.652459 5.589878 7.923636 0.000000 26 C 8.853205 3.030390 11.093285 1.402083 9.057007 27 C 7.932089 3.772384 9.743628 1.401805 7.705672 28 C 9.883958 4.412750 12.194921 2.423610 9.873424 29 C 9.065271 4.954758 10.976234 2.423702 8.645489 30 C 9.985021 5.218282 12.147702 2.801343 9.690711 31 C 11.208576 6.623816 13.417024 4.230426 10.763234 32 H 4.929211 4.214242 4.829396 5.685370 6.023543 33 H 3.208541 3.810300 6.127936 4.618062 3.868271 34 H 2.646760 4.573955 5.115781 6.012975 4.133001 35 H 6.381782 4.856400 5.739266 4.877504 6.504577 36 H 6.127515 5.779579 4.325892 6.384311 6.556083 37 H 6.989368 4.637910 5.936669 5.352865 7.576990 38 H 3.680026 5.651064 5.129995 5.594989 3.147672 39 H 4.685710 7.265806 3.374199 7.405561 4.286288 40 H 4.982373 8.500253 2.161470 9.970211 6.269465 41 H 5.761722 9.423124 2.143367 9.828425 5.529262 42 H 1.081257 6.923266 5.119737 8.181310 3.146166 43 H 7.594241 1.080577 9.809272 2.947930 8.456694 44 H 3.131715 8.474588 6.178742 8.490458 1.081294 45 H 9.022777 2.735178 11.339687 2.163349 9.453666 46 H 7.309645 4.032062 8.833948 2.144719 6.975917 47 H 10.747830 5.075578 13.187663 3.407529 10.797351 48 H 9.378679 5.896322 11.127214 3.407677 8.729516 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.384492 2.787729 0.000000 29 C 2.787241 1.385409 2.424803 0.000000 30 C 2.411217 2.411421 1.401863 1.400811 0.000000 31 C 3.717194 3.718835 2.451875 2.453035 1.429084 32 H 6.806531 6.133081 8.072554 7.511408 8.386446 33 H 5.709904 4.907292 6.804420 6.144196 6.996596 34 H 7.047626 6.460524 8.263041 7.766953 8.586178 35 H 6.209649 4.667351 7.148028 5.851771 6.999869 36 H 7.675003 6.349022 8.731071 7.586485 8.697822 37 H 6.505177 5.547973 7.601733 6.796937 7.734338 38 H 6.924672 5.233644 7.773376 6.307061 7.509413 39 H 8.794197 7.000426 9.677430 8.074509 9.362358 40 H 11.139581 10.222953 12.373990 11.552554 12.569056 41 H 11.208868 9.476466 12.140545 10.554728 11.848048 42 H 9.173055 8.482706 10.285041 9.672547 10.517562 43 H 2.924662 4.318150 4.259749 5.318981 5.300119 44 H 9.622757 8.121878 10.327056 8.939170 10.017711 45 H 1.085184 3.402910 2.131344 3.872321 3.388466 46 H 3.391150 1.084359 3.871983 2.149482 3.399066 47 H 2.147640 3.872504 1.084794 3.406784 2.156983 48 H 3.872121 2.148433 3.406949 1.084895 2.155958 31 32 33 34 35 31 C 0.000000 32 H 9.786534 0.000000 33 H 8.312352 3.267896 0.000000 34 H 9.946660 2.606619 1.780833 0.000000 35 H 8.241387 3.058903 4.236202 4.729389 0.000000 36 H 9.975808 2.501631 4.708894 4.530329 1.776870 37 H 9.043160 2.479567 4.850536 4.872620 1.774774 38 H 8.674704 4.031654 2.579180 3.457837 3.466167 39 H 10.510085 4.294566 4.523039 4.587983 3.517699 40 H 13.925689 4.492876 6.144096 4.650162 6.463118 41 H 12.991762 5.782357 6.599146 6.127910 5.550507 42 H 11.787910 4.886513 3.596137 2.547218 6.813718 43 H 6.635121 5.148550 4.650567 5.354676 5.913613 44 H 10.992547 6.955970 4.760949 5.185072 7.101691 45 H 4.581258 6.839876 5.915777 7.068037 6.675825 46 H 4.599550 5.560593 4.417690 5.952772 3.808723 47 H 2.671910 8.952611 7.694712 9.104249 8.168047 48 H 2.674004 8.039794 6.635029 8.292237 6.069310 36 37 38 39 40 36 H 0.000000 37 H 1.773433 0.000000 38 H 3.971387 4.806566 0.000000 39 H 3.124151 4.674640 2.428407 0.000000 40 H 4.970904 6.163764 6.053211 4.949661 0.000000 41 H 4.495721 6.265086 4.783438 2.503043 4.297199 42 H 6.391110 7.161790 4.508644 5.348592 4.611862 43 H 6.816967 5.600977 6.644309 8.326628 9.339012 44 H 7.239304 8.323927 3.672716 4.673099 7.086373 45 H 7.987571 6.717411 7.452716 9.300755 11.179153 46 H 5.514924 4.934245 4.321727 5.980178 9.463141 47 H 9.718147 8.516111 8.804432 10.735916 13.278859 48 H 7.830976 7.210202 6.393566 8.048436 11.893452 41 42 43 44 45 41 H 0.000000 42 H 6.217755 0.000000 43 H 10.468254 7.586935 0.000000 44 H 5.796577 4.162829 9.280757 0.000000 45 H 11.648457 9.219651 2.265398 10.102131 0.000000 46 H 8.455375 7.924660 4.784927 7.367434 4.294115 47 H 13.192693 11.101788 4.712205 11.257957 2.456040 48 H 10.497525 10.076143 6.340393 8.903098 4.957173 46 47 48 46 H 0.000000 47 H 4.956771 0.000000 48 H 2.484180 4.301321 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757849 0.0627580 0.0597908 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8113152726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000003 -0.000034 -0.000016 Rot= 1.000000 -0.000010 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2343 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3150 597. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196484 A.U. after 6 cycles NFock= 6 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 -0.000002299 -0.000001387 -0.000010397 2 9 0.000001063 -0.000001311 0.000000301 3 9 -0.000009026 -0.000000531 -0.000002278 4 8 -0.000003735 -0.000001691 -0.000002119 5 7 -0.000008428 0.000014905 0.000016084 6 7 -0.000001894 0.000001645 0.000011037 7 7 0.000000089 0.000002885 -0.000001221 8 7 0.000006692 -0.000004982 -0.000001030 9 7 -0.000011335 0.000006322 0.000007134 10 6 0.000001918 -0.000010601 0.000007380 11 6 0.000001585 0.000011432 -0.000004707 12 6 -0.000000153 -0.000004461 -0.000011468 13 6 -0.000002573 0.000000822 -0.000006884 14 6 -0.000001107 0.000000539 0.000001187 15 6 0.000001742 0.000000005 -0.000000617 16 6 0.000007408 -0.000001048 0.000001673 17 6 0.000005041 0.000002120 0.000005343 18 6 0.000002372 0.000002301 -0.000001833 19 6 -0.000013505 -0.000000124 -0.000010192 20 6 -0.000007202 -0.000001849 -0.000000164 21 6 0.000002092 -0.000010639 -0.000005413 22 6 0.000001072 -0.000002472 0.000000292 23 6 0.000016267 0.000001374 0.000008017 24 6 0.000000895 -0.000002662 -0.000004469 25 6 0.000001199 -0.000001044 0.000001981 26 6 -0.000001319 0.000004627 -0.000009678 27 6 -0.000001266 -0.000005981 0.000011060 28 6 -0.000009341 0.000000975 -0.000006868 29 6 0.000006051 0.000001300 0.000005982 30 6 -0.000005550 0.000005734 0.000005236 31 6 0.000020852 -0.000008649 -0.000014124 32 1 0.000000105 -0.000004303 0.000002734 33 1 0.000001795 0.000000318 -0.000000261 34 1 -0.000001197 -0.000000546 0.000002926 35 1 -0.000000798 0.000001279 0.000000071 36 1 -0.000001929 -0.000000861 -0.000003581 37 1 0.000001477 -0.000002141 -0.000003322 38 1 0.000002946 0.000002909 0.000001287 39 1 0.000000310 0.000001604 0.000000604 40 1 0.000002844 -0.000000484 0.000000022 41 1 0.000001166 0.000001283 0.000001868 42 1 -0.000002294 0.000001490 0.000004738 43 1 0.000000307 -0.000001840 -0.000001262 44 1 -0.000001789 0.000001848 0.000002904 45 1 0.000000582 -0.000001306 0.000003981 46 1 -0.000002369 0.000001292 -0.000001943 47 1 0.000000691 0.000000175 -0.000000328 48 1 0.000000549 0.000001732 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020852 RMS 0.000005413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015409 RMS 0.000002837 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.35D-08 DEPred=-1.78D-08 R= 7.59D-01 Trust test= 7.59D-01 RLast= 1.55D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00157 0.00360 0.00471 0.00540 0.00711 Eigenvalues --- 0.00819 0.00979 0.01281 0.01497 0.01622 Eigenvalues --- 0.01707 0.01799 0.01908 0.02004 0.02062 Eigenvalues --- 0.02073 0.02136 0.02143 0.02173 0.02176 Eigenvalues --- 0.02181 0.02182 0.02196 0.02211 0.02216 Eigenvalues --- 0.02237 0.02245 0.02270 0.02277 0.02283 Eigenvalues --- 0.02398 0.02470 0.02487 0.02529 0.02717 Eigenvalues --- 0.02826 0.03870 0.04840 0.04915 0.05234 Eigenvalues --- 0.05563 0.05637 0.05708 0.05932 0.06081 Eigenvalues --- 0.06718 0.08110 0.08318 0.09361 0.12763 Eigenvalues --- 0.14708 0.15744 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16006 Eigenvalues --- 0.16034 0.16081 0.16261 0.16400 0.17008 Eigenvalues --- 0.17828 0.18964 0.20326 0.21975 0.22314 Eigenvalues --- 0.22691 0.22984 0.23466 0.24092 0.24178 Eigenvalues --- 0.24379 0.24657 0.24771 0.24973 0.24995 Eigenvalues --- 0.25015 0.25551 0.25669 0.25928 0.26744 Eigenvalues --- 0.27524 0.28155 0.29215 0.29639 0.30821 Eigenvalues --- 0.31903 0.33310 0.33341 0.34381 0.34457 Eigenvalues --- 0.34483 0.34556 0.34753 0.34873 0.35232 Eigenvalues --- 0.35397 0.35404 0.35449 0.35477 0.35506 Eigenvalues --- 0.35567 0.35648 0.35846 0.35878 0.36003 Eigenvalues --- 0.36428 0.41437 0.41696 0.42298 0.42650 Eigenvalues --- 0.42955 0.43411 0.45265 0.45708 0.46377 Eigenvalues --- 0.46799 0.47146 0.47518 0.47620 0.47803 Eigenvalues --- 0.48347 0.48543 0.48902 0.50455 0.52655 Eigenvalues --- 0.53413 0.54018 0.56322 0.57434 0.61438 Eigenvalues --- 0.63185 0.66209 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.06737874D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67073 -0.54208 -0.12866 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037594 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30480 -0.00001 0.00006 -0.00003 0.00004 3.30483 R2 3.23529 0.00000 -0.00002 0.00001 -0.00001 3.23528 R3 2.55483 0.00000 0.00001 -0.00000 0.00001 2.55485 R4 2.52786 0.00001 -0.00002 0.00001 -0.00000 2.52786 R5 2.65030 0.00000 -0.00004 0.00001 -0.00003 2.65027 R6 1.84495 0.00000 -0.00001 0.00001 -0.00000 1.84495 R7 2.54932 0.00000 -0.00002 0.00001 -0.00001 2.54931 R8 2.73466 0.00001 -0.00001 0.00002 0.00001 2.73466 R9 2.53607 -0.00001 0.00001 -0.00001 0.00000 2.53607 R10 2.45074 -0.00001 -0.00001 -0.00000 -0.00001 2.45073 R11 2.59983 -0.00000 0.00003 -0.00001 0.00002 2.59985 R12 2.50028 -0.00000 -0.00001 -0.00000 -0.00001 2.50027 R13 2.49785 -0.00000 -0.00000 -0.00000 -0.00001 2.49784 R14 2.55494 -0.00000 0.00002 -0.00001 0.00001 2.55495 R15 2.19630 -0.00001 0.00001 -0.00001 -0.00000 2.19630 R16 2.94853 -0.00001 0.00002 -0.00002 0.00000 2.94853 R17 2.92090 -0.00000 -0.00001 0.00001 0.00000 2.92091 R18 2.89767 -0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89036 0.00000 -0.00001 0.00001 -0.00000 2.89035 R20 2.84238 -0.00000 -0.00001 0.00000 -0.00001 2.84237 R21 2.06895 0.00000 -0.00000 0.00001 0.00000 2.06895 R22 2.06585 0.00000 -0.00000 0.00000 0.00000 2.06586 R23 2.06003 0.00000 -0.00001 0.00001 -0.00000 2.06003 R24 2.63547 -0.00000 -0.00002 0.00000 -0.00002 2.63545 R25 2.63834 -0.00001 0.00002 -0.00001 0.00001 2.63835 R26 2.06147 -0.00000 0.00000 -0.00000 0.00000 2.06147 R27 2.06556 0.00000 -0.00000 0.00001 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61612 0.00001 0.00001 0.00001 0.00002 2.61613 R30 2.62827 0.00000 -0.00002 0.00001 -0.00001 2.62826 R31 2.04892 0.00000 -0.00000 -0.00000 -0.00000 2.04892 R32 2.59408 -0.00000 -0.00001 0.00000 -0.00001 2.59407 R33 2.77719 -0.00000 -0.00001 -0.00000 -0.00001 2.77718 R34 2.62058 -0.00001 -0.00001 -0.00001 -0.00002 2.62056 R35 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61877 -0.00000 0.00002 -0.00001 0.00001 2.61878 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 -0.00000 0.00000 0.00000 2.04328 R39 2.04199 -0.00000 -0.00000 0.00000 -0.00000 2.04199 R40 2.64955 -0.00001 0.00000 -0.00001 -0.00000 2.64955 R41 2.64903 -0.00001 0.00000 -0.00001 -0.00001 2.64902 R42 2.04335 0.00000 -0.00000 0.00000 -0.00000 2.04335 R43 2.61631 -0.00000 0.00001 -0.00001 0.00001 2.61632 R44 2.05070 0.00000 -0.00001 0.00001 0.00000 2.05070 R45 2.61804 0.00001 -0.00000 0.00001 0.00000 2.61805 R46 2.04914 0.00000 -0.00000 0.00001 0.00000 2.04915 R47 2.64914 -0.00001 -0.00001 -0.00001 -0.00001 2.64913 R48 2.04996 0.00000 -0.00001 0.00000 -0.00000 2.04996 R49 2.64715 -0.00001 0.00001 -0.00001 -0.00000 2.64715 R50 2.05015 -0.00000 -0.00001 0.00000 -0.00000 2.05015 R51 2.70058 0.00001 -0.00001 0.00002 0.00001 2.70059 A1 1.56213 0.00000 -0.00002 0.00001 -0.00000 1.56213 A2 1.87196 0.00000 0.00001 0.00001 0.00002 1.87198 A3 2.09675 -0.00001 -0.00001 -0.00001 -0.00002 2.09673 A4 1.91006 0.00000 0.00000 0.00000 0.00001 1.91007 A5 2.27546 0.00000 0.00001 0.00000 0.00002 2.27547 A6 1.95738 0.00001 0.00000 0.00001 0.00002 1.95740 A7 1.79222 -0.00000 0.00000 -0.00000 -0.00000 1.79222 A8 1.79019 0.00001 -0.00001 0.00001 0.00000 1.79019 A9 1.87353 -0.00000 0.00002 -0.00003 -0.00000 1.87352 A10 1.90500 -0.00000 0.00001 0.00001 0.00002 1.90502 A11 1.93257 0.00000 -0.00001 0.00000 -0.00001 1.93256 A12 1.91957 0.00000 -0.00002 0.00001 -0.00001 1.91957 A13 1.90672 0.00000 -0.00002 0.00001 -0.00001 1.90671 A14 1.92578 -0.00000 0.00001 -0.00001 0.00001 1.92578 A15 1.93928 -0.00000 0.00001 -0.00001 0.00000 1.93928 A16 1.96762 -0.00000 -0.00000 -0.00000 -0.00000 1.96762 A17 1.85583 0.00000 -0.00003 0.00003 0.00000 1.85583 A18 1.91891 0.00000 -0.00002 0.00002 0.00000 1.91891 A19 1.90460 -0.00000 0.00001 -0.00001 -0.00000 1.90460 A20 1.87456 -0.00000 0.00003 -0.00003 0.00000 1.87456 A21 1.94465 0.00001 -0.00002 0.00005 0.00003 1.94468 A22 1.89456 -0.00000 -0.00001 -0.00001 -0.00002 1.89455 A23 1.87826 -0.00000 0.00003 -0.00003 0.00000 1.87826 A24 1.89299 -0.00000 0.00001 0.00000 0.00001 1.89300 A25 1.94488 -0.00000 -0.00000 -0.00002 -0.00002 1.94487 A26 1.90771 0.00000 -0.00001 -0.00000 -0.00001 1.90770 A27 2.14877 -0.00000 0.00005 -0.00002 0.00003 2.14880 A28 2.10477 0.00000 -0.00003 0.00001 -0.00002 2.10476 A29 2.02963 0.00000 -0.00002 0.00001 -0.00001 2.02961 A30 1.92062 -0.00000 0.00001 -0.00001 0.00000 1.92062 A31 1.93095 0.00000 0.00000 0.00001 0.00001 1.93096 A32 1.92117 0.00000 -0.00001 0.00002 0.00001 1.92118 A33 1.90067 -0.00000 -0.00000 -0.00001 -0.00001 1.90066 A34 1.89733 -0.00000 -0.00001 -0.00000 -0.00001 1.89732 A35 1.89247 -0.00000 -0.00000 -0.00000 -0.00000 1.89247 A36 1.98246 -0.00000 -0.00000 -0.00001 -0.00001 1.98245 A37 2.11066 -0.00000 -0.00002 -0.00000 -0.00002 2.11064 A38 2.18983 0.00001 0.00002 0.00001 0.00003 2.18986 A39 2.08238 -0.00000 0.00000 -0.00000 0.00000 2.08238 A40 2.04240 0.00000 -0.00002 0.00001 -0.00002 2.04238 A41 2.15840 -0.00000 0.00002 -0.00000 0.00001 2.15842 A42 2.13367 -0.00000 0.00001 -0.00000 0.00000 2.13367 A43 2.05313 -0.00000 -0.00000 0.00000 -0.00000 2.05312 A44 2.09636 0.00000 -0.00000 0.00000 0.00000 2.09636 A45 2.00022 -0.00000 -0.00001 -0.00001 -0.00002 2.00021 A46 2.07484 -0.00000 0.00000 -0.00001 -0.00001 2.07483 A47 2.20811 0.00001 0.00001 0.00001 0.00002 2.20814 A48 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 A49 2.11136 -0.00000 -0.00000 -0.00001 -0.00001 2.11135 A50 2.12262 0.00000 0.00000 0.00001 0.00001 2.12263 A51 2.06781 0.00000 0.00001 -0.00000 0.00001 2.06782 A52 2.12249 -0.00000 0.00000 -0.00000 0.00000 2.12249 A53 2.09288 0.00000 -0.00001 0.00001 -0.00001 2.09287 A54 1.92837 -0.00000 0.00000 -0.00001 -0.00001 1.92836 A55 2.14374 0.00001 -0.00005 0.00003 -0.00002 2.14372 A56 2.21106 -0.00000 0.00005 -0.00002 0.00003 2.21109 A57 1.92255 -0.00000 0.00003 -0.00001 0.00002 1.92257 A58 2.10822 0.00000 -0.00003 0.00001 -0.00002 2.10820 A59 2.25240 0.00000 -0.00000 0.00000 -0.00000 2.25240 A60 2.06953 -0.00000 0.00002 -0.00000 0.00001 2.06954 A61 2.08600 -0.00000 -0.00000 -0.00000 -0.00001 2.08600 A62 2.12765 0.00000 -0.00002 0.00001 -0.00001 2.12765 A63 2.12671 0.00001 0.00001 0.00001 0.00002 2.12672 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.07340 -0.00000 -0.00000 -0.00001 -0.00001 2.07338 A66 2.00390 -0.00000 0.00000 -0.00000 -0.00000 2.00389 A67 2.12256 0.00000 -0.00000 0.00001 0.00001 2.12257 A68 2.15672 -0.00000 -0.00000 -0.00001 -0.00001 2.15671 A69 2.10935 0.00000 0.00000 0.00000 0.00000 2.10935 A70 2.10013 -0.00000 0.00001 0.00000 0.00001 2.10014 A71 2.07367 -0.00000 -0.00001 -0.00000 -0.00002 2.07366 A72 2.10868 0.00000 0.00001 0.00000 0.00001 2.10869 A73 2.07133 -0.00000 -0.00001 0.00000 -0.00001 2.07132 A74 2.10318 -0.00000 0.00000 -0.00001 -0.00000 2.10318 A75 2.09174 0.00000 -0.00001 0.00001 0.00001 2.09174 A76 2.10089 -0.00000 0.00000 -0.00001 -0.00000 2.10089 A77 2.09055 -0.00000 0.00000 -0.00001 -0.00000 2.09054 A78 2.09220 0.00000 -0.00001 0.00001 -0.00000 2.09220 A79 2.10070 -0.00000 0.00001 -0.00000 0.00001 2.10071 A80 2.09028 -0.00000 -0.00000 -0.00001 -0.00001 2.09027 A81 2.09100 -0.00001 0.00001 -0.00002 -0.00001 2.09099 A82 2.09463 0.00000 -0.00001 0.00001 0.00000 2.09463 A83 2.09756 0.00000 -0.00000 0.00000 0.00000 2.09756 A84 3.14058 0.00000 0.00001 -0.00001 -0.00000 3.14058 A85 3.14140 -0.00002 0.00026 -0.00066 -0.00040 3.14101 D1 0.00644 0.00000 -0.00002 -0.00000 -0.00003 0.00641 D2 3.12629 0.00000 -0.00001 0.00001 0.00000 3.12629 D3 -0.00463 -0.00000 0.00003 -0.00001 0.00002 -0.00461 D4 3.13223 0.00000 0.00007 0.00001 0.00008 3.13231 D5 -2.79573 0.00000 0.00016 0.00008 0.00024 -2.79549 D6 -0.71577 0.00000 0.00016 0.00008 0.00024 -0.71553 D7 1.40750 0.00000 0.00017 0.00008 0.00025 1.40776 D8 3.10189 -0.00000 0.00014 -0.00005 0.00009 3.10199 D9 0.00175 0.00000 -0.00006 0.00000 -0.00006 0.00169 D10 -0.99443 -0.00000 -0.00004 -0.00014 -0.00018 -0.99460 D11 1.08896 0.00000 -0.00005 -0.00010 -0.00016 1.08880 D12 -3.13141 -0.00000 -0.00005 -0.00013 -0.00018 -3.13159 D13 2.09585 -0.00000 0.00021 -0.00020 0.00001 2.09586 D14 -2.10395 -0.00000 0.00020 -0.00017 0.00003 -2.10392 D15 -0.04114 -0.00000 0.00021 -0.00020 0.00001 -0.04112 D16 -0.00706 -0.00000 0.00008 0.00000 0.00008 -0.00698 D17 3.14118 0.00000 -0.00005 0.00004 -0.00001 3.14117 D18 -3.10160 0.00000 -0.00015 0.00006 -0.00009 -3.10168 D19 0.04665 0.00000 -0.00029 0.00010 -0.00019 0.04646 D20 -0.00631 0.00000 0.00001 0.00002 0.00003 -0.00628 D21 -3.12499 0.00000 -0.00001 0.00000 -0.00000 -3.12499 D22 0.00265 -0.00000 0.00001 -0.00003 -0.00001 0.00264 D23 -3.13366 -0.00000 -0.00002 -0.00003 -0.00005 -3.13370 D24 0.00411 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1.02464 D60 -3.11779 0.00000 -0.00007 -0.00002 -0.00009 -3.11788 D61 1.06426 0.00000 -0.00008 -0.00001 -0.00009 1.06417 D62 -1.02702 0.00000 -0.00008 -0.00002 -0.00010 -1.02712 D63 1.93038 0.00000 0.00005 0.00008 0.00014 1.93051 D64 -1.23569 0.00000 0.00007 0.00010 0.00017 -1.23552 D65 -2.17850 0.00000 0.00005 0.00009 0.00014 -2.17836 D66 0.93862 0.00000 0.00007 0.00010 0.00017 0.93879 D67 -0.10816 0.00000 0.00007 0.00007 0.00014 -0.10803 D68 3.00896 0.00000 0.00008 0.00009 0.00017 3.00913 D69 0.00125 -0.00000 0.00003 -0.00001 0.00002 0.00127 D70 -3.13995 -0.00000 0.00004 -0.00003 0.00000 -3.13995 D71 3.13632 -0.00000 -0.00001 0.00003 0.00002 3.13634 D72 -0.00487 -0.00000 0.00000 0.00000 0.00000 -0.00487 D73 3.13909 0.00000 -0.00003 0.00002 -0.00001 3.13908 D74 0.00636 -0.00000 -0.00004 0.00002 -0.00002 0.00634 D75 0.00384 -0.00000 0.00000 -0.00001 -0.00001 0.00383 D76 -3.12889 -0.00000 -0.00001 -0.00001 -0.00002 -3.12891 D77 -3.13898 0.00000 0.00001 -0.00002 -0.00001 -3.13899 D78 0.00282 0.00000 0.00002 -0.00002 -0.00000 0.00282 D79 0.00223 0.00000 -0.00000 0.00001 0.00001 0.00223 D80 -3.13916 0.00000 0.00001 0.00001 0.00001 -3.13914 D81 -0.00031 0.00000 -0.00001 0.00002 0.00001 -0.00030 D82 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D83 3.13221 0.00000 0.00000 0.00002 0.00002 3.13223 D84 -0.00867 0.00000 0.00001 0.00000 0.00001 -0.00866 D85 0.00224 0.00000 -0.00003 0.00002 -0.00001 0.00223 D86 -3.13413 -0.00000 -0.00008 0.00000 -0.00008 -3.13420 D87 3.13808 0.00000 0.00000 0.00003 0.00003 3.13810 D88 0.00171 -0.00000 -0.00005 0.00001 -0.00004 0.00167 D89 -3.03462 -0.00000 -0.00048 -0.00011 -0.00059 -3.03521 D90 0.10774 -0.00000 -0.00049 -0.00009 -0.00058 0.10717 D91 0.11295 -0.00000 -0.00051 -0.00012 -0.00062 0.11232 D92 -3.02788 -0.00000 -0.00052 -0.00009 -0.00061 -3.02849 D93 3.14146 0.00000 -0.00000 0.00001 0.00000 3.14146 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00001 0.00166 D95 -0.00035 0.00000 -0.00001 0.00001 -0.00000 -0.00035 D96 -3.14013 0.00000 -0.00001 -0.00000 -0.00001 -3.14014 D97 3.14083 -0.00000 0.00001 -0.00002 -0.00001 3.14082 D98 -0.00259 -0.00000 0.00001 -0.00001 -0.00000 -0.00259 D99 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D100 3.13830 0.00000 0.00000 0.00001 0.00001 3.13831 D101 -3.13573 -0.00000 -0.00004 0.00001 -0.00003 -3.13575 D102 0.01447 -0.00000 -0.00008 0.00000 -0.00007 0.01440 D103 0.00510 -0.00000 -0.00003 -0.00002 -0.00004 0.00506 D104 -3.12788 -0.00000 -0.00007 -0.00002 -0.00009 -3.12797 D105 3.13664 -0.00000 0.00003 -0.00001 0.00002 3.13666 D106 -0.00297 -0.00000 0.00004 -0.00001 0.00003 -0.00294 D107 -0.00421 0.00000 0.00002 0.00001 0.00003 -0.00418 D108 3.13937 0.00000 0.00003 0.00001 0.00004 3.13941 D109 -0.00252 0.00000 0.00002 -0.00000 0.00001 -0.00251 D110 -3.14007 0.00000 -0.00000 0.00000 -0.00000 -3.14007 D111 3.13059 0.00000 0.00006 0.00000 0.00006 3.13065 D112 -0.00696 0.00000 0.00004 0.00001 0.00004 -0.00691 D113 0.00075 0.00000 -0.00000 0.00000 -0.00000 0.00075 D114 -3.13965 -0.00000 -0.00001 -0.00001 -0.00001 -3.13966 D115 3.14032 0.00000 -0.00001 0.00001 -0.00000 3.14032 D116 -0.00008 -0.00000 -0.00001 -0.00000 -0.00002 -0.00009 D117 -0.00102 0.00000 0.00000 0.00002 0.00002 -0.00100 D118 -3.14092 0.00000 -0.00001 0.00003 0.00001 -3.14091 D119 3.13655 0.00000 0.00002 0.00001 0.00004 3.13659 D120 -0.00335 0.00000 0.00001 0.00002 0.00003 -0.00332 D121 0.00190 -0.00000 -0.00001 -0.00002 -0.00003 0.00187 D122 -3.14139 -0.00000 0.00001 -0.00003 -0.00002 -3.14141 D123 -3.14088 -0.00000 -0.00001 -0.00001 -0.00002 -3.14089 D124 -0.00098 -0.00000 0.00001 -0.00002 -0.00001 -0.00099 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002146 0.000006 NO RMS Displacement 0.000376 0.000004 NO Predicted change in Energy=-1.021022D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741931 -1.721550 2.572330 2 9 0 -3.563517 -1.078785 1.751131 3 9 0 -7.003179 -1.086627 -1.415770 4 8 0 -0.860991 0.261812 -1.267034 5 7 0 -2.107706 2.032496 0.712437 6 7 0 1.543014 -1.031393 0.240537 7 7 0 -1.803657 2.730120 -0.401466 8 7 0 -3.486612 3.732064 0.713782 9 7 0 8.625046 0.978826 -1.667021 10 6 0 -1.548530 -0.219601 -0.143453 11 6 0 -0.888584 -1.574537 0.260454 12 6 0 -1.410920 0.799659 1.010363 13 6 0 -3.027475 -0.455916 -0.472287 14 6 0 -0.801727 -2.523337 -0.936053 15 6 0 0.472854 -1.397683 0.874933 16 6 0 -3.961975 -0.871129 0.476014 17 6 0 -3.505817 -0.266835 -1.770241 18 6 0 2.642454 -0.977589 1.065835 19 6 0 -5.299057 -1.089681 0.191404 20 6 0 -4.839177 -0.473923 -2.107330 21 6 0 -3.113828 2.640700 1.359625 22 6 0 2.393889 -1.319123 2.371953 23 6 0 -5.715928 -0.882161 -1.114812 24 6 0 3.935449 -0.568196 0.499844 25 6 0 -2.660252 3.737471 -0.356294 26 6 0 5.118847 -0.611807 1.250509 27 6 0 3.993613 -0.119678 -0.826992 28 6 0 6.324882 -0.214646 0.698629 29 6 0 5.195296 0.279094 -1.389401 30 6 0 6.370506 0.235101 -0.628341 31 6 0 7.613612 0.645109 -1.201817 32 1 0 -1.537113 -2.017555 1.023226 33 1 0 -0.350104 1.024496 1.148973 34 1 0 -1.820369 0.405812 1.940741 35 1 0 -0.139082 -2.106985 -1.696039 36 1 0 -1.790074 -2.680432 -1.375657 37 1 0 -0.406630 -3.491929 -0.618936 38 1 0 -1.040860 1.219448 -1.328295 39 1 0 -2.795232 0.044335 -2.527752 40 1 0 -5.988251 -1.410136 0.963415 41 1 0 -5.199386 -0.324303 -3.118810 42 1 0 -3.530272 2.262537 2.283036 43 1 0 3.076438 -1.350891 3.209069 44 1 0 -2.679556 4.499893 -1.122804 45 1 0 5.104577 -0.966745 2.275907 46 1 0 3.077576 -0.088675 -1.406436 47 1 0 7.235994 -0.252956 1.286149 48 1 0 5.231480 0.626649 -2.416478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429944 0.000000 3 F 8.734689 4.675532 0.000000 4 O 4.609100 4.267337 6.290221 0.000000 5 N 5.066804 3.588641 6.182544 2.933926 0.000000 6 N 2.560334 5.325486 8.705390 3.118395 4.789349 7 N 5.927972 4.715776 6.529273 2.780354 1.349038 8 N 7.146796 4.922020 6.334116 4.781231 2.188588 9 N 9.349205 12.824921 15.766123 9.521502 11.043731 10 C 3.857142 2.896173 5.667779 1.402463 2.473290 11 C 2.832837 3.102121 6.358934 2.388756 3.834219 12 C 3.664834 2.951434 6.381031 2.403796 1.447120 13 C 5.007988 2.370421 4.134511 2.416694 2.905467 14 C 3.915929 4.115237 6.383750 2.805372 5.017839 15 C 1.748843 4.142670 7.825289 3.020113 4.295559 16 C 5.219626 1.351966 3.588065 3.733346 3.453295 17 C 6.246398 3.614230 3.609605 2.743682 3.661329 18 C 2.536730 6.244514 9.960346 4.387769 5.634672 19 C 6.523926 2.333445 2.342445 4.863127 4.494907 20 C 7.389490 4.108636 2.352991 4.131993 4.657698 21 C 5.946996 3.766971 6.059937 4.199252 1.342031 22 C 1.712035 5.994487 10.134386 5.131844 5.852496 23 C 7.483551 3.589591 1.337684 4.990216 4.985311 24 C 3.977937 7.619771 11.117190 5.178475 6.582440 25 C 7.067716 5.334178 6.576886 4.018332 2.086728 26 C 4.704906 8.709313 12.420870 6.546731 7.713944 27 C 4.969389 8.042190 11.054912 4.889412 6.650397 28 C 6.078722 9.981730 13.522878 7.465092 8.726876 29 C 6.287317 9.403381 12.274717 6.057547 7.799101 30 C 6.764143 10.299175 13.461889 7.259696 8.769742 31 C 8.189338 11.688453 14.720573 8.483517 10.004660 32 H 2.771531 2.348925 6.057492 3.301203 4.101839 33 H 3.280130 3.887468 7.436273 2.584527 2.072629 34 H 3.389684 2.297508 6.352563 3.351262 2.058494 35 H 4.375354 4.966582 6.945178 2.513244 5.177986 36 H 4.787181 3.935375 5.451448 3.087360 5.164563 37 H 3.825914 4.626707 7.066461 3.836280 5.931736 38 H 5.200259 4.596579 6.393346 0.976305 2.442088 39 H 6.452962 4.490045 4.496932 2.319051 3.863198 40 H 6.926827 2.570919 2.606771 5.836018 5.193586 41 H 8.345096 5.192459 2.595217 4.753344 5.458153 42 H 5.848791 3.383557 6.079404 4.871442 2.131524 43 H 2.448009 6.803575 11.093135 6.175731 6.675015 44 H 8.004183 6.337392 7.070272 4.614034 3.127805 45 H 4.437372 8.684687 12.658617 7.046260 7.965984 46 H 4.894089 7.419884 10.130036 3.956588 5.989669 47 H 6.781142 10.841017 14.517211 8.505580 9.636242 48 H 7.110437 9.880762 12.394500 6.210679 8.101245 6 7 8 9 10 6 N 0.000000 7 N 5.075564 0.000000 8 N 6.943459 2.253888 0.000000 9 N 7.604929 10.650188 12.646770 0.000000 10 C 3.219332 2.971955 4.484046 10.356599 0.000000 11 C 2.491600 4.450345 5.925814 10.037130 1.560295 12 C 3.559651 2.423671 3.604921 10.388508 1.545677 13 C 4.661401 3.413733 4.376842 11.801149 1.533380 14 C 3.017958 5.374798 7.004328 10.082833 2.548162 15 C 1.296869 4.883693 6.482102 8.863834 2.551662 16 C 5.512353 4.289207 4.633777 12.901474 2.575450 17 C 5.488030 3.708455 4.707647 12.195088 2.545515 18 C 1.375784 5.972268 7.737586 6.862031 4.427333 19 C 6.842496 5.211545 5.177554 14.199054 3.864663 20 C 6.823167 4.731833 5.241987 13.549526 3.840553 21 C 6.035131 2.196813 1.321800 12.236158 3.590365 22 C 2.312944 6.458144 7.927441 7.773107 4.804049 23 C 7.385897 5.372457 5.441018 14.471757 4.330096 24 C 2.450620 6.680462 8.580501 5.392671 5.532574 25 C 6.384804 1.323085 1.352022 11.691282 4.115780 26 C 3.739342 7.862478 9.654596 4.830686 6.822820 27 C 2.824231 6.473852 8.553577 4.833480 5.585030 28 C 4.872698 8.715216 10.575545 3.508765 7.918317 29 C 4.208710 7.481235 9.577155 3.511394 6.876065 30 C 5.065929 8.549475 10.544800 2.591319 7.946886 31 C 6.460898 9.678470 11.679631 1.162231 9.263515 32 H 3.327506 4.963991 6.079015 10.930928 2.143340 33 H 2.938679 2.725038 4.166294 9.406659 2.157398 34 H 4.033435 3.299791 3.917365 11.065758 2.192920 35 H 2.781488 5.276771 7.148964 9.291557 2.821221 36 H 4.054736 5.497572 6.954430 11.043088 2.762672 37 H 3.254849 6.380664 7.965457 10.131995 3.498307 38 H 3.768810 1.929508 4.057712 9.674832 1.931953 39 H 5.257470 3.566196 4.958316 11.490730 2.703482 40 H 7.575351 6.042801 5.723874 15.039108 4.727965 41 H 7.566052 5.314549 5.837506 13.961402 4.710887 42 H 6.384356 3.225893 2.150343 12.845334 3.997018 43 H 3.356434 7.314776 8.668133 7.745378 5.823191 44 H 7.091115 2.102290 2.148010 11.852768 4.950956 45 H 4.102638 8.280026 9.916026 5.632552 7.118663 46 H 2.440516 5.725557 7.885553 5.655253 4.797200 47 H 5.840316 9.667578 11.453483 3.488261 8.900154 48 H 4.838762 7.614330 9.769712 3.493137 7.200787 11 12 13 14 15 11 C 0.000000 12 C 2.544014 0.000000 13 C 2.522514 2.527443 0.000000 14 C 1.529508 3.898969 3.072989 0.000000 15 C 1.504120 2.897458 3.867070 2.484215 0.000000 16 C 3.160218 3.095955 1.394621 3.835478 4.483760 17 C 3.561421 3.641121 1.396155 3.619361 4.909744 18 C 3.670588 4.426233 5.897971 4.273088 2.218127 19 C 4.437581 4.399762 2.449945 4.853093 5.820399 20 C 4.735497 4.805722 2.440483 4.676857 6.161566 21 C 4.891637 2.532057 3.598943 6.105999 5.422892 22 C 3.911304 4.562866 6.182719 4.754472 2.436723 23 C 5.066950 5.087040 2.796838 5.184089 6.521186 24 C 4.933693 5.542140 7.031355 5.322144 3.580266 25 C 5.633526 3.472653 4.211034 6.556520 6.140202 26 C 6.164113 6.684891 8.327958 6.594559 4.726934 27 C 5.209127 5.781871 7.038078 5.365143 4.114072 28 C 7.353597 7.808241 9.428458 7.667516 5.973013 29 C 6.570507 7.047833 8.306340 6.635015 5.499113 30 C 7.533866 7.972118 9.424643 7.690552 6.301437 31 C 8.907997 9.292998 10.722742 8.995977 7.712089 32 H 1.094840 2.820068 2.626110 2.152994 2.108601 33 H 2.799000 1.093204 3.462429 4.139857 2.572802 34 H 2.759234 1.090123 2.832381 4.230070 3.106029 35 H 2.161740 4.170224 3.544913 1.090883 2.736324 36 H 2.170839 4.236494 2.701057 1.093050 3.439686 37 H 2.163793 4.699037 4.013441 1.093086 2.718640 38 H 3.217711 2.404681 2.736098 3.770872 3.740978 39 H 3.745684 3.873641 2.128174 3.619462 4.933363 40 H 5.150513 5.083046 3.426072 5.634467 6.461723 41 H 5.618320 5.715403 3.426164 5.379551 7.019717 42 H 5.078630 2.872517 3.903152 6.380602 5.604015 43 H 4.946287 5.440180 7.184088 5.796278 3.497003 44 H 6.482259 4.455509 5.010415 7.272336 6.979258 45 H 6.352121 6.868296 8.599057 6.901021 4.858116 46 H 4.551565 5.174617 6.187015 4.604111 3.701719 47 H 8.295023 8.715112 10.414993 8.642788 6.871649 48 H 7.033234 7.476273 8.553489 6.965175 6.129913 16 17 18 19 20 16 C 0.000000 17 C 2.370425 0.000000 18 C 6.631569 6.808065 0.000000 19 C 1.384398 2.782236 7.990294 0.000000 20 C 2.756977 1.390813 8.142325 2.423804 0.000000 21 C 3.719282 4.289928 6.805374 4.478360 4.969656 22 C 6.647729 7.285027 1.372725 7.999304 8.549596 23 C 2.367953 2.385959 8.638685 1.386740 1.385800 24 C 7.903268 7.785663 1.469620 9.254360 9.154250 25 C 4.860701 4.329977 7.236915 5.528532 5.054669 26 C 9.117479 9.144877 2.510064 10.482500 10.509821 27 C 8.096535 7.559949 2.478797 9.398498 8.932129 28 C 10.310187 10.136108 3.778518 11.667859 11.514202 29 C 9.415859 8.726537 3.758249 10.700651 10.088265 30 C 10.450048 9.954779 4.270740 11.773094 11.329038 31 C 11.794418 11.171233 5.699807 13.102961 12.535714 32 H 2.737461 3.839828 4.307218 3.962967 4.804874 33 H 4.134232 4.488639 3.601481 5.466152 5.744610 34 H 2.891794 4.130929 4.753531 4.171085 5.125818 35 H 4.567238 3.837520 4.079268 5.587727 4.992689 36 H 3.379263 2.987461 5.339275 4.159223 3.834196 37 H 4.550603 4.618625 4.296193 5.510290 5.565173 38 H 4.019820 2.912107 4.911785 5.076791 4.231029 39 H 3.349922 1.084242 6.597471 3.866387 2.150130 40 H 2.152645 3.865552 8.642144 1.083365 3.409742 41 H 3.840959 2.165667 8.912491 3.399008 1.084079 42 H 3.643014 4.777800 7.076902 4.329075 5.336362 43 H 7.565647 8.324349 2.218366 8.906372 9.575497 44 H 5.748799 4.880940 7.944604 6.311280 5.511088 45 H 9.243977 9.539396 2.743436 10.611120 10.878138 46 H 7.328788 6.595845 2.663010 8.586216 7.957050 47 H 11.244242 11.168179 4.655560 12.610555 12.544891 48 H 9.753434 8.806606 4.626353 10.983582 10.135333 21 22 23 24 25 21 C 0.000000 22 C 6.858569 0.000000 23 C 5.030339 8.838416 0.000000 24 C 7.792852 2.538718 9.790544 0.000000 25 C 2.086388 7.652243 5.590483 7.923068 0.000000 26 C 8.852550 3.030400 11.093249 1.402081 9.056071 27 C 7.932005 3.772404 9.743685 1.401801 7.705393 28 C 9.883277 4.412775 12.194886 2.423614 9.872422 29 C 9.065090 4.954791 10.976279 2.423708 8.645074 30 C 9.984563 5.218319 12.147708 2.801355 9.689953 31 C 11.208092 6.623862 13.417032 4.230442 10.762429 32 H 4.929355 4.214220 4.829371 5.685376 6.023690 33 H 3.208529 3.810214 6.127979 4.617792 3.868184 34 H 2.646783 4.573983 5.115726 6.012846 4.133005 35 H 6.381748 4.856463 5.739270 4.877661 6.504528 36 H 6.127686 5.779558 4.325985 6.384407 6.556355 37 H 6.989476 4.637824 5.936786 5.352900 7.577072 38 H 3.679955 5.650990 5.130165 5.594767 3.147643 39 H 4.685543 7.265887 3.374205 7.405646 4.286340 40 H 4.982827 8.500149 2.161468 9.970134 6.270173 41 H 5.761699 9.423161 2.143368 9.828496 5.529621 42 H 1.081259 6.923285 5.119725 8.181064 3.146176 43 H 7.594251 1.080576 9.809248 2.947950 8.456528 44 H 3.131715 8.474321 6.179491 8.489805 1.081294 45 H 9.021941 2.735182 11.339641 2.163355 9.452550 46 H 7.309861 4.032078 8.834047 2.144712 6.976021 47 H 10.746975 5.075595 13.187600 3.407529 10.796148 48 H 9.378674 5.896357 11.127290 3.407681 8.729319 26 27 28 29 30 26 C 0.000000 27 C 2.413370 0.000000 28 C 1.384496 2.787715 0.000000 29 C 2.787234 1.385411 2.424791 0.000000 30 C 2.411219 2.411421 1.401857 1.400809 0.000000 31 C 3.717202 3.718842 2.451877 2.453041 1.429089 32 H 6.806584 6.133039 8.072596 7.511370 8.386451 33 H 5.709398 4.907286 6.803949 6.144138 6.996327 34 H 7.047318 6.460563 8.262743 7.766947 8.586021 35 H 6.209954 4.667312 7.148302 5.851751 7.000006 36 H 7.675229 6.348978 8.731281 7.586459 8.697923 37 H 6.505446 5.547748 7.601961 6.796749 7.734366 38 H 6.924285 5.233592 7.772979 6.306952 7.509142 39 H 8.794227 7.000564 9.677452 8.074620 9.362420 40 H 11.139451 10.222937 12.373865 11.552530 12.568984 41 H 11.208904 9.476578 12.140577 10.554826 11.848112 42 H 9.172525 8.482692 10.284494 9.672454 10.517224 43 H 2.924660 4.318204 4.259782 5.319054 5.300185 44 H 9.621703 8.121522 10.325908 8.938652 10.016813 45 H 1.085185 3.402903 2.131339 3.872316 3.388461 46 H 3.391137 1.084361 3.871971 2.149483 3.399066 47 H 2.147640 3.872488 1.084792 3.406772 2.156975 48 H 3.872112 2.148438 3.406934 1.084892 2.155951 31 32 33 34 35 31 C 0.000000 32 H 9.786539 0.000000 33 H 8.312095 3.267854 0.000000 34 H 9.946504 2.606679 1.780827 0.000000 35 H 8.241514 3.058903 4.236130 4.729381 0.000000 36 H 9.975908 2.501606 4.708902 4.530376 1.776868 37 H 9.043181 2.479610 4.850443 4.872678 1.774768 38 H 8.674431 4.031638 2.579149 3.457779 3.466063 39 H 10.510141 4.294613 4.523016 4.587859 3.517820 40 H 13.925621 4.492790 6.144149 4.650169 6.463054 41 H 12.991825 5.782370 6.599149 6.127795 5.550577 42 H 11.787553 4.886613 3.596152 2.547226 6.813657 43 H 6.635200 5.148514 4.650553 5.354754 5.913657 44 H 10.991583 6.956130 4.760851 5.185075 7.101650 45 H 4.581255 6.839989 5.915113 7.067611 6.676262 46 H 4.599557 5.560503 4.417948 5.952981 3.808456 47 H 2.671908 8.952672 7.694127 9.103856 8.168392 48 H 2.674003 8.039728 6.635120 8.292329 6.069163 36 37 38 39 40 36 H 0.000000 37 H 1.773435 0.000000 38 H 3.971476 4.806507 0.000000 39 H 3.124423 4.674843 2.428458 0.000000 40 H 4.970875 6.163780 6.053373 4.949657 0.000000 41 H 4.495924 6.265279 4.783560 2.503038 4.297196 42 H 6.391186 7.161875 4.508538 5.348307 4.612113 43 H 6.816915 5.600842 6.644280 8.326721 9.338900 44 H 7.239625 8.324019 3.672720 4.673249 7.087186 45 H 7.987919 6.717892 7.452256 9.300775 11.179001 46 H 5.514723 4.933760 4.321899 5.980378 9.463175 47 H 9.718423 8.516455 8.803954 10.735908 13.278700 48 H 7.830857 7.209864 6.393576 8.048576 11.893466 41 42 43 44 45 41 H 0.000000 42 H 6.217525 0.000000 43 H 10.468295 7.587029 0.000000 44 H 5.797107 4.162838 9.280531 0.000000 45 H 11.648491 9.218944 2.265326 10.100895 0.000000 46 H 8.455522 7.924901 4.784984 7.367494 4.294111 47 H 13.192704 11.101079 4.712217 11.256587 2.456025 48 H 10.497645 10.076203 6.340477 8.902814 4.957166 46 47 48 46 H 0.000000 47 H 4.956757 0.000000 48 H 2.484185 4.301306 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757671 0.0627604 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8036837992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 -0.000022 0.000005 Rot= 1.000000 -0.000014 -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= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3037 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2310 1077. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196485 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005743 -0.000002165 -0.000015882 2 9 0.000001269 -0.000000106 -0.000003657 3 9 -0.000009137 -0.000001086 -0.000001633 4 8 0.000001867 0.000003974 -0.000006910 5 7 0.000000930 0.000012643 0.000022314 6 7 0.000005722 -0.000000650 0.000007107 7 7 -0.000001569 -0.000000657 -0.000006821 8 7 0.000011774 0.000000070 -0.000000430 9 7 -0.000008559 -0.000007257 0.000002278 10 6 -0.000002010 -0.000014069 0.000013662 11 6 -0.000001011 0.000011861 -0.000003870 12 6 -0.000000869 -0.000004267 -0.000008811 13 6 -0.000002983 0.000003953 -0.000016249 14 6 -0.000000913 -0.000002112 -0.000002202 15 6 0.000002597 -0.000000212 0.000012838 16 6 0.000002031 -0.000002784 0.000012584 17 6 0.000007579 0.000002290 0.000007985 18 6 -0.000007188 0.000002079 -0.000005440 19 6 -0.000006710 0.000000013 -0.000005191 20 6 -0.000012355 -0.000002504 0.000001188 21 6 -0.000003170 -0.000020774 -0.000011458 22 6 0.000004745 -0.000002289 0.000003413 23 6 0.000018318 0.000004045 0.000000306 24 6 0.000002503 -0.000001379 -0.000003203 25 6 -0.000006235 0.000002087 0.000004376 26 6 0.000003198 0.000005325 -0.000007300 27 6 -0.000002500 -0.000002071 0.000003786 28 6 -0.000011484 -0.000003075 -0.000001807 29 6 0.000005182 -0.000001224 0.000006839 30 6 -0.000001331 -0.000003783 -0.000002904 31 6 0.000012801 0.000016910 -0.000003462 32 1 0.000002129 -0.000004382 0.000002413 33 1 0.000000761 -0.000000247 -0.000001106 34 1 -0.000002454 -0.000001716 0.000003576 35 1 -0.000000634 0.000001831 0.000000286 36 1 -0.000001203 0.000000243 -0.000002423 37 1 0.000000082 -0.000000835 -0.000002395 38 1 0.000003147 0.000004599 -0.000000501 39 1 0.000000462 0.000000532 0.000000278 40 1 0.000002019 -0.000001004 0.000000230 41 1 0.000001064 0.000001462 0.000000992 42 1 -0.000002442 0.000004734 0.000004718 43 1 0.000000824 -0.000001432 -0.000001297 44 1 -0.000001105 0.000001854 0.000002596 45 1 0.000000427 -0.000001307 0.000003388 46 1 -0.000000776 0.000001488 -0.000001379 47 1 0.000001479 -0.000000307 0.000000456 48 1 -0.000000530 0.000001704 -0.000001276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022314 RMS 0.000006078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012664 RMS 0.000002909 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= -8.72D-09 DEPred=-1.02D-08 R= 8.54D-01 Trust test= 8.54D-01 RLast= 1.58D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00132 0.00332 0.00397 0.00486 0.00713 Eigenvalues --- 0.00809 0.00975 0.01287 0.01501 0.01699 Eigenvalues --- 0.01747 0.01800 0.01953 0.02005 0.02061 Eigenvalues --- 0.02074 0.02136 0.02143 0.02175 0.02175 Eigenvalues --- 0.02181 0.02182 0.02197 0.02211 0.02216 Eigenvalues --- 0.02237 0.02244 0.02270 0.02276 0.02284 Eigenvalues --- 0.02398 0.02485 0.02527 0.02606 0.02832 Eigenvalues --- 0.03642 0.03915 0.04892 0.05005 0.05487 Eigenvalues --- 0.05633 0.05708 0.05910 0.05967 0.06309 Eigenvalues --- 0.06720 0.08199 0.08346 0.09379 0.12791 Eigenvalues --- 0.14759 0.15827 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16052 0.16080 0.16361 0.16486 0.16989 Eigenvalues --- 0.17827 0.18976 0.20687 0.21979 0.22348 Eigenvalues --- 0.22689 0.23416 0.23568 0.24185 0.24314 Eigenvalues --- 0.24462 0.24643 0.24768 0.24967 0.25007 Eigenvalues --- 0.25039 0.25382 0.25748 0.25922 0.26811 Eigenvalues --- 0.27551 0.28589 0.29296 0.29832 0.31032 Eigenvalues --- 0.31902 0.33347 0.33749 0.34416 0.34468 Eigenvalues --- 0.34471 0.34530 0.34759 0.35021 0.35293 Eigenvalues --- 0.35395 0.35405 0.35470 0.35484 0.35526 Eigenvalues --- 0.35607 0.35662 0.35861 0.35903 0.36028 Eigenvalues --- 0.36574 0.41310 0.41693 0.42341 0.42908 Eigenvalues --- 0.42966 0.43851 0.45405 0.46278 0.46618 Eigenvalues --- 0.46821 0.47380 0.47530 0.47619 0.47855 Eigenvalues --- 0.48112 0.48835 0.49430 0.49926 0.52682 Eigenvalues --- 0.53475 0.54686 0.56594 0.58166 0.61276 Eigenvalues --- 0.63677 0.66139 1.27401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.03607693D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.83285 -0.83285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034734 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30483 -0.00001 0.00003 -0.00002 0.00001 3.30484 R2 3.23528 0.00000 -0.00001 0.00000 -0.00001 3.23527 R3 2.55485 -0.00000 0.00001 -0.00001 0.00001 2.55485 R4 2.52786 0.00001 -0.00000 0.00001 0.00001 2.52786 R5 2.65027 0.00001 -0.00002 0.00002 -0.00000 2.65027 R6 1.84495 0.00000 -0.00000 0.00000 0.00000 1.84495 R7 2.54931 0.00001 -0.00001 0.00000 -0.00000 2.54931 R8 2.73466 0.00000 0.00000 0.00000 0.00001 2.73467 R9 2.53607 -0.00001 0.00000 -0.00001 -0.00000 2.53607 R10 2.45073 -0.00000 -0.00001 0.00000 -0.00001 2.45072 R11 2.59985 -0.00001 0.00002 -0.00001 0.00001 2.59986 R12 2.50027 0.00000 -0.00001 0.00000 -0.00000 2.50026 R13 2.49784 0.00000 -0.00000 0.00000 -0.00000 2.49784 R14 2.55495 -0.00001 0.00001 -0.00001 0.00000 2.55495 R15 2.19630 -0.00001 -0.00000 -0.00000 -0.00000 2.19629 R16 2.94853 -0.00000 0.00000 -0.00001 -0.00001 2.94852 R17 2.92091 -0.00000 0.00000 -0.00001 -0.00001 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89766 R19 2.89035 0.00000 -0.00000 0.00000 -0.00000 2.89035 R20 2.84237 0.00000 -0.00001 0.00000 -0.00001 2.84237 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R23 2.06003 0.00000 -0.00000 0.00001 0.00001 2.06004 R24 2.63545 0.00000 -0.00002 0.00000 -0.00001 2.63544 R25 2.63835 -0.00001 0.00001 -0.00001 0.00000 2.63835 R26 2.06147 -0.00000 0.00000 -0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00001 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61613 0.00000 0.00001 -0.00000 0.00001 2.61614 R30 2.62826 0.00001 -0.00001 0.00001 -0.00000 2.62825 R31 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 R32 2.59407 0.00000 -0.00000 0.00000 -0.00000 2.59407 R33 2.77718 0.00000 -0.00001 0.00000 -0.00000 2.77718 R34 2.62056 -0.00000 -0.00001 0.00000 -0.00001 2.62054 R35 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 R36 2.61878 -0.00001 0.00001 -0.00001 0.00000 2.61879 R37 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04328 0.00000 0.00000 -0.00000 0.00000 2.04329 R39 2.04199 -0.00000 -0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 -0.00000 0.00000 -0.00000 2.64955 R41 2.64902 -0.00000 -0.00001 -0.00000 -0.00001 2.64901 R42 2.04335 0.00000 -0.00000 0.00000 -0.00000 2.04335 R43 2.61632 -0.00001 0.00001 -0.00001 -0.00000 2.61632 R44 2.05070 0.00000 0.00000 0.00000 0.00001 2.05071 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04915 0.00000 0.00000 -0.00000 0.00000 2.04915 R47 2.64913 -0.00000 -0.00001 0.00000 -0.00001 2.64912 R48 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64715 -0.00000 -0.00000 -0.00000 -0.00001 2.64714 R50 2.05015 0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70059 0.00001 0.00001 0.00000 0.00001 2.70060 A1 1.56213 0.00000 -0.00000 0.00000 -0.00000 1.56213 A2 1.87198 0.00001 0.00002 0.00002 0.00004 1.87202 A3 2.09673 -0.00000 -0.00001 -0.00001 -0.00002 2.09671 A4 1.91007 -0.00000 0.00001 -0.00000 0.00000 1.91007 A5 2.27547 0.00000 0.00001 0.00001 0.00002 2.27549 A6 1.95740 0.00000 0.00001 -0.00000 0.00001 1.95741 A7 1.79222 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79019 0.00001 0.00000 -0.00000 -0.00000 1.79019 A9 1.87352 -0.00000 -0.00000 0.00001 0.00001 1.87353 A10 1.90502 -0.00000 0.00002 0.00000 0.00002 1.90505 A11 1.93256 0.00000 -0.00001 0.00001 -0.00000 1.93256 A12 1.91957 0.00000 -0.00001 0.00001 -0.00000 1.91956 A13 1.90671 0.00000 -0.00001 -0.00000 -0.00001 1.90670 A14 1.92578 -0.00000 0.00001 -0.00002 -0.00002 1.92576 A15 1.93928 -0.00000 0.00000 -0.00001 -0.00001 1.93926 A16 1.96762 0.00000 -0.00000 0.00001 0.00001 1.96763 A17 1.85583 0.00000 0.00000 0.00001 0.00001 1.85585 A18 1.91891 0.00000 0.00000 0.00001 0.00001 1.91892 A19 1.90460 -0.00000 -0.00000 -0.00001 -0.00001 1.90459 A20 1.87456 -0.00000 0.00000 -0.00002 -0.00001 1.87455 A21 1.94468 -0.00000 0.00002 -0.00002 0.00001 1.94468 A22 1.89455 0.00000 -0.00002 0.00001 -0.00001 1.89454 A23 1.87826 0.00000 0.00000 -0.00000 0.00000 1.87826 A24 1.89300 0.00000 0.00001 0.00000 0.00001 1.89302 A25 1.94487 0.00000 -0.00001 0.00000 -0.00001 1.94486 A26 1.90770 0.00000 -0.00001 0.00001 -0.00000 1.90770 A27 2.14880 -0.00001 0.00003 -0.00003 -0.00000 2.14879 A28 2.10476 0.00001 -0.00001 0.00002 0.00000 2.10476 A29 2.02961 0.00000 -0.00001 0.00001 -0.00000 2.02961 A30 1.92062 -0.00000 0.00000 -0.00000 -0.00000 1.92062 A31 1.93096 0.00000 0.00001 -0.00000 0.00001 1.93096 A32 1.92118 0.00000 0.00001 0.00000 0.00001 1.92119 A33 1.90066 0.00000 -0.00001 -0.00000 -0.00001 1.90066 A34 1.89732 0.00000 -0.00001 0.00000 -0.00001 1.89731 A35 1.89247 -0.00000 -0.00000 0.00000 -0.00000 1.89246 A36 1.98245 0.00000 -0.00001 0.00001 -0.00000 1.98245 A37 2.11064 -0.00000 -0.00002 -0.00001 -0.00002 2.11062 A38 2.18986 0.00000 0.00003 -0.00000 0.00003 2.18989 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04238 0.00000 -0.00001 0.00001 -0.00000 2.04238 A41 2.15842 -0.00000 0.00001 -0.00001 0.00000 2.15842 A42 2.13367 -0.00000 0.00000 -0.00001 -0.00000 2.13366 A43 2.05312 0.00000 -0.00000 0.00000 0.00000 2.05312 A44 2.09636 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00021 -0.00000 -0.00001 0.00000 -0.00001 2.00019 A46 2.07483 -0.00000 -0.00001 -0.00000 -0.00001 2.07482 A47 2.20814 0.00000 0.00002 0.00000 0.00002 2.20816 A48 2.04920 -0.00000 -0.00000 -0.00000 -0.00001 2.04919 A49 2.11135 -0.00000 -0.00001 -0.00000 -0.00001 2.11134 A50 2.12263 0.00000 0.00001 0.00001 0.00002 2.12265 A51 2.06782 -0.00000 0.00001 -0.00000 0.00000 2.06782 A52 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A53 2.09287 0.00000 -0.00001 0.00001 -0.00000 2.09287 A54 1.92836 -0.00000 -0.00000 0.00001 0.00000 1.92836 A55 2.14372 0.00001 -0.00002 0.00002 0.00000 2.14372 A56 2.21109 -0.00001 0.00002 -0.00003 -0.00000 2.21108 A57 1.92257 -0.00000 0.00001 -0.00001 0.00001 1.92258 A58 2.10820 0.00000 -0.00001 0.00000 -0.00001 2.10819 A59 2.25240 0.00000 -0.00000 0.00000 0.00000 2.25241 A60 2.06954 -0.00000 0.00001 -0.00001 0.00001 2.06955 A61 2.08600 -0.00000 -0.00000 -0.00000 -0.00001 2.08599 A62 2.12765 0.00000 -0.00001 0.00001 0.00000 2.12765 A63 2.12672 0.00000 0.00001 -0.00000 0.00001 2.12674 A64 2.08308 -0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.07338 -0.00000 -0.00001 -0.00000 -0.00001 2.07337 A66 2.00389 -0.00000 -0.00000 0.00000 0.00000 2.00390 A67 2.12257 0.00000 0.00001 0.00000 0.00001 2.12258 A68 2.15671 0.00000 -0.00001 -0.00001 -0.00001 2.15670 A69 2.10935 0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10014 -0.00000 0.00001 0.00000 0.00001 2.10016 A71 2.07366 -0.00000 -0.00001 -0.00000 -0.00002 2.07364 A72 2.10869 -0.00000 0.00001 -0.00000 0.00001 2.10870 A73 2.07132 0.00000 -0.00001 0.00001 -0.00000 2.07132 A74 2.10318 -0.00000 -0.00000 -0.00001 -0.00001 2.10317 A75 2.09174 0.00000 0.00001 0.00000 0.00001 2.09175 A76 2.10089 -0.00000 -0.00000 -0.00000 -0.00001 2.10088 A77 2.09054 -0.00000 -0.00000 0.00000 -0.00000 2.09054 A78 2.09220 0.00000 -0.00000 0.00000 0.00000 2.09220 A79 2.10071 -0.00000 0.00001 -0.00001 -0.00000 2.10071 A80 2.09027 -0.00000 -0.00001 0.00000 -0.00000 2.09027 A81 2.09099 -0.00000 -0.00001 -0.00001 -0.00001 2.09098 A82 2.09463 0.00000 0.00000 0.00001 0.00001 2.09464 A83 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A84 3.14058 0.00000 -0.00000 0.00002 0.00002 3.14059 A85 3.14101 0.00001 -0.00033 0.00052 0.00019 3.14120 D1 0.00641 0.00000 -0.00002 0.00006 0.00004 0.00646 D2 3.12629 0.00000 0.00000 0.00001 0.00002 3.12631 D3 -0.00461 -0.00000 0.00001 -0.00004 -0.00003 -0.00464 D4 3.13231 -0.00000 0.00007 -0.00001 0.00005 3.13237 D5 -2.79549 0.00000 0.00020 0.00003 0.00023 -2.79526 D6 -0.71553 0.00000 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0.00000 0.00282 D79 0.00223 0.00000 0.00000 -0.00001 -0.00000 0.00223 D80 -3.13914 -0.00000 0.00001 -0.00001 -0.00000 -3.13915 D81 -0.00030 0.00000 0.00001 -0.00001 0.00000 -0.00030 D82 -3.14119 -0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D83 3.13223 -0.00000 0.00002 -0.00001 0.00001 3.13224 D84 -0.00866 -0.00000 0.00001 -0.00000 0.00000 -0.00865 D85 0.00223 0.00000 -0.00000 0.00002 0.00002 0.00225 D86 -3.13420 -0.00000 -0.00006 -0.00001 -0.00008 -3.13428 D87 3.13810 0.00000 0.00002 0.00003 0.00006 3.13816 D88 0.00167 0.00000 -0.00003 -0.00000 -0.00004 0.00164 D89 -3.03521 -0.00000 -0.00049 -0.00011 -0.00060 -3.03581 D90 0.10717 -0.00000 -0.00048 -0.00012 -0.00059 0.10657 D91 0.11232 -0.00000 -0.00052 -0.00013 -0.00065 0.11168 D92 -3.02849 -0.00000 -0.00051 -0.00013 -0.00064 -3.02912 D93 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00166 0.00000 -0.00001 0.00001 0.00000 0.00167 D95 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D96 -3.14014 0.00000 -0.00001 0.00001 0.00000 -3.14014 D97 3.14082 -0.00000 -0.00001 0.00001 0.00000 3.14082 D98 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D99 -0.00147 -0.00000 -0.00000 0.00001 0.00001 -0.00146 D100 3.13831 0.00000 0.00001 -0.00001 0.00000 3.13832 D101 -3.13575 -0.00000 -0.00002 -0.00001 -0.00003 -3.13579 D102 0.01440 -0.00000 -0.00006 -0.00002 -0.00008 0.01432 D103 0.00506 -0.00000 -0.00003 -0.00001 -0.00004 0.00502 D104 -3.12797 -0.00000 -0.00007 -0.00001 -0.00008 -3.12805 D105 3.13666 0.00000 0.00002 0.00001 0.00003 3.13669 D106 -0.00294 0.00000 0.00002 0.00001 0.00003 -0.00291 D107 -0.00418 0.00000 0.00003 0.00001 0.00003 -0.00414 D108 3.13941 0.00000 0.00003 0.00000 0.00004 3.13944 D109 -0.00251 0.00000 0.00001 0.00001 0.00002 -0.00248 D110 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D111 3.13065 0.00000 0.00005 0.00002 0.00007 3.13072 D112 -0.00691 0.00000 0.00004 0.00000 0.00004 -0.00688 D113 0.00075 -0.00000 -0.00000 -0.00001 -0.00001 0.00075 D114 -3.13966 0.00000 -0.00001 0.00000 -0.00001 -3.13967 D115 3.14032 -0.00000 -0.00000 -0.00001 -0.00001 3.14031 D116 -0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00011 D117 -0.00100 -0.00000 0.00002 -0.00001 0.00000 -0.00100 D118 -3.14091 -0.00000 0.00001 -0.00003 -0.00001 -3.14092 D119 3.13659 0.00000 0.00003 0.00000 0.00003 3.13662 D120 -0.00332 -0.00000 0.00002 -0.00001 0.00001 -0.00331 D121 0.00187 0.00000 -0.00002 0.00001 -0.00001 0.00186 D122 -3.14141 0.00000 -0.00002 0.00002 0.00001 -3.14140 D123 -3.14089 0.00000 -0.00001 0.00000 -0.00001 -3.14090 D124 -0.00099 0.00000 -0.00001 0.00001 0.00001 -0.00098 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002183 0.000006 NO RMS Displacement 0.000347 0.000004 NO Predicted change in Energy=-6.751330D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741927 -1.722037 2.572176 2 9 0 -3.563404 -1.079077 1.751097 3 9 0 -7.003273 -1.086497 -1.415592 4 8 0 -0.861033 0.261740 -1.267096 5 7 0 -2.107560 2.032468 0.712410 6 7 0 1.542966 -1.031396 0.240516 7 7 0 -1.803309 2.730123 -0.401416 8 7 0 -3.486235 3.732220 0.713742 9 7 0 8.624941 0.978997 -1.667022 10 6 0 -1.548540 -0.219666 -0.143494 11 6 0 -0.888625 -1.574623 0.260374 12 6 0 -1.410890 0.799562 1.010339 13 6 0 -3.027502 -0.455940 -0.472274 14 6 0 -0.801827 -2.523392 -0.936160 15 6 0 0.472822 -1.397830 0.874844 16 6 0 -3.961943 -0.871259 0.476029 17 6 0 -3.505923 -0.266690 -1.770176 18 6 0 2.642413 -0.977688 1.065816 19 6 0 -5.299052 -1.089766 0.191479 20 6 0 -4.839305 -0.473725 -2.107203 21 6 0 -3.113717 2.640716 1.359498 22 6 0 2.393858 -1.319473 2.371870 23 6 0 -5.715998 -0.882079 -1.114679 24 6 0 3.935385 -0.568176 0.499867 25 6 0 -2.659764 3.737591 -0.356249 26 6 0 5.118689 -0.611186 1.250712 27 6 0 3.993631 -0.120142 -0.827125 28 6 0 6.324704 -0.213957 0.698840 29 6 0 5.195296 0.278702 -1.389526 30 6 0 6.370414 0.235282 -0.628295 31 6 0 7.613504 0.645376 -1.201759 32 1 0 -1.537146 -2.017654 1.023147 33 1 0 -0.350062 1.024316 1.149005 34 1 0 -1.820414 0.405727 1.940692 35 1 0 -0.139230 -2.107012 -1.696173 36 1 0 -1.790196 -2.680487 -1.375720 37 1 0 -0.406699 -3.491993 -0.619101 38 1 0 -1.040684 1.219424 -1.328249 39 1 0 -2.795383 0.044575 -2.527690 40 1 0 -5.988186 -1.410311 0.963504 41 1 0 -5.199577 -0.323974 -3.118640 42 1 0 -3.530330 2.262525 2.282822 43 1 0 3.076416 -1.351426 3.208971 44 1 0 -2.678877 4.500092 -1.122683 45 1 0 5.104371 -0.965666 2.276272 46 1 0 3.077667 -0.089567 -1.406709 47 1 0 7.235737 -0.251800 1.286514 48 1 0 5.231536 0.625872 -2.416730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429836 0.000000 3 F 8.734662 4.675540 0.000000 4 O 4.609215 4.267328 6.290223 0.000000 5 N 5.067012 3.588880 6.182584 2.933897 0.000000 6 N 2.560330 5.325330 8.705396 3.118382 4.789184 7 N 5.928086 4.716063 6.529530 2.780324 1.349037 8 N 7.147031 4.922463 6.334323 4.781175 2.188585 9 N 9.349240 12.824779 15.766120 9.521455 11.043463 10 C 3.857230 2.896159 5.667780 1.402462 2.473294 11 C 2.832818 3.101977 6.358934 2.388756 3.834220 12 C 3.665027 2.951495 6.380996 2.403811 1.447123 13 C 5.008021 2.370416 4.134514 2.416690 2.905502 14 C 3.915836 4.115059 6.383765 2.805349 5.017826 15 C 1.748846 4.142529 7.825281 3.020141 4.295544 16 C 5.219584 1.351969 3.588069 3.733338 3.453439 17 C 6.246462 3.614227 3.609608 2.743678 3.661254 18 C 2.536734 6.244361 9.960345 4.387800 5.634552 19 C 6.523873 2.333453 2.342446 4.863129 4.495035 20 C 7.389522 4.108632 2.352992 4.131989 4.657645 21 C 5.947285 3.767284 6.059858 4.199179 1.342029 22 C 1.712032 5.994340 10.134358 5.131922 5.852527 23 C 7.483531 3.589589 1.337688 4.990214 4.985345 24 C 3.977944 7.619608 11.117188 5.178469 6.582226 25 C 7.067865 5.334582 6.577241 4.018285 2.086722 26 C 4.704923 8.709078 12.420832 6.546635 7.713452 27 C 4.969396 8.042112 11.054955 4.889496 6.650446 28 C 6.078741 9.981501 13.522837 7.464986 8.726379 29 C 6.287331 9.403292 12.274752 6.057591 7.799073 30 C 6.764169 10.299019 13.461888 7.259655 8.769459 31 C 8.189371 11.688301 14.720573 8.483468 10.004357 32 H 2.771472 2.348735 6.057478 3.301209 4.101880 33 H 3.280292 3.887459 7.436255 2.584600 2.072626 34 H 3.389947 2.297521 6.352433 3.351276 2.058498 35 H 4.375323 4.966416 6.945160 2.513184 5.177923 36 H 4.787082 3.935196 5.451474 3.087368 5.164586 37 H 3.825747 4.626531 7.066512 3.836252 5.931738 38 H 5.200309 4.596694 6.393541 0.976306 2.442039 39 H 6.453071 4.490041 4.496935 2.319045 3.863039 40 H 6.926718 2.570912 2.606790 5.836011 5.193749 41 H 8.345144 5.192454 2.595214 4.753339 5.458052 42 H 5.849157 3.383804 6.079108 4.871365 2.131524 43 H 2.447999 6.803439 11.093101 6.175839 6.675115 44 H 8.004298 6.337834 7.070798 4.614005 3.127802 45 H 4.437406 8.684410 12.658574 7.046135 7.965326 46 H 4.894095 7.419885 10.130118 3.956800 5.990015 47 H 6.781157 10.840741 14.517145 8.505430 9.635594 48 H 7.110447 9.880719 12.394557 6.210769 8.101380 6 7 8 9 10 6 N 0.000000 7 N 5.075299 0.000000 8 N 6.943259 2.253889 0.000000 9 N 7.604916 10.649723 12.646298 0.000000 10 C 3.219282 2.971984 4.484074 10.356527 0.000000 11 C 2.491610 4.450331 5.925850 10.037119 1.560290 12 C 3.559537 2.423656 3.604928 10.388376 1.545673 13 C 4.661372 3.413892 4.376956 11.801097 1.533378 14 C 3.018057 5.374787 7.004349 10.082898 2.548147 15 C 1.296863 4.883606 6.482091 8.863827 2.551664 16 C 5.512271 4.289471 4.634093 12.901386 2.575441 17 C 5.488072 3.708543 4.707602 12.195091 2.545516 18 C 1.375786 5.972024 7.737410 6.862045 4.427314 19 C 6.842443 5.211842 5.177897 14.198993 3.864663 20 C 6.823208 4.731979 5.241994 13.549542 3.840551 21 C 6.035000 2.196811 1.321799 12.235899 3.590341 22 C 2.312937 6.458061 7.927451 7.773160 4.804075 23 C 7.385893 5.372698 5.441206 14.471739 4.330092 24 C 2.450613 6.680097 8.580186 5.392688 5.532523 25 C 6.384536 1.323083 1.352022 11.690703 4.115819 26 C 3.739368 7.861802 9.653923 4.830700 6.822686 27 C 2.824182 6.473774 8.553558 4.833484 5.585062 28 C 4.872709 8.714515 10.574832 3.508779 7.918178 29 C 4.208671 7.481063 9.577030 3.511393 6.876067 30 C 5.065922 8.549003 10.544343 2.591323 7.946814 31 C 6.460895 9.677970 11.679125 1.162229 9.263438 32 H 3.327508 4.964032 6.079123 10.930917 2.143349 33 H 2.938513 2.724978 4.166266 9.406527 2.157405 34 H 4.033391 3.299785 3.917388 11.065698 2.192912 35 H 2.781636 5.276687 7.148899 9.291663 2.821177 36 H 4.054835 5.497648 6.954510 11.043177 2.762683 37 H 3.254946 6.380645 7.965505 10.132048 3.498303 38 H 3.768615 1.929463 4.057658 9.674548 1.931979 39 H 5.257561 3.566150 4.958113 11.490766 2.703485 40 H 7.575258 6.043128 5.724313 15.039014 4.727952 41 H 7.566125 5.314645 5.837413 13.961455 4.710885 42 H 6.384298 3.225892 2.150340 12.845206 3.996971 43 H 3.356429 7.314755 8.668219 7.745470 5.823240 44 H 7.090813 2.102294 2.148002 11.852034 4.951020 45 H 4.102710 8.279185 9.915147 5.632557 7.118497 46 H 2.440430 5.725835 7.885884 5.655249 4.797336 47 H 5.840336 9.666713 11.452562 3.488284 8.899971 48 H 4.838703 7.614356 9.769789 3.493130 7.200831 11 12 13 14 15 11 C 0.000000 12 C 2.544005 0.000000 13 C 2.522503 2.527421 0.000000 14 C 1.529507 3.898954 3.072976 0.000000 15 C 1.504117 2.897458 3.867060 2.484221 0.000000 16 C 3.160145 3.095965 1.394615 3.835383 4.483690 17 C 3.561470 3.641060 1.396156 3.619450 4.909788 18 C 3.670598 4.426168 5.897955 4.273160 2.218132 19 C 4.437533 4.399761 2.449948 4.853029 5.820346 20 C 4.735533 4.805659 2.440480 4.676934 6.161597 21 C 4.891645 2.532070 3.598902 6.105972 5.422915 22 C 3.911292 4.562914 6.182717 4.754460 2.436720 23 C 5.066944 5.087001 2.796836 5.184097 6.521173 24 C 4.933697 5.542017 7.031319 5.322238 3.580262 25 C 5.633540 3.472645 4.211222 6.556534 6.140134 26 C 6.164154 6.684564 8.327857 6.594805 4.726961 27 C 5.209087 5.781953 7.038109 5.365064 4.114035 28 C 7.353624 7.807924 9.428352 7.667735 5.973027 29 C 6.570470 7.047861 8.306350 6.634964 5.499081 30 C 7.533866 7.971965 9.424593 7.690650 6.301434 31 C 8.907998 9.292839 10.722689 8.996079 7.712089 32 H 1.094842 2.820073 2.626099 2.152987 2.108590 33 H 2.798964 1.093205 3.462424 4.139835 2.572761 34 H 2.759254 1.090125 2.832302 4.230075 3.106088 35 H 2.161738 4.170192 3.544867 1.090883 2.736362 36 H 2.170845 4.236495 2.701065 1.093053 3.439694 37 H 2.163802 4.699034 4.013451 1.093087 2.718630 38 H 3.217692 2.404648 2.736235 3.770870 3.740901 39 H 3.745775 3.873561 2.128175 3.619625 4.933451 40 H 5.150428 5.083047 3.426067 5.634359 6.461629 41 H 5.618377 5.715326 3.426161 5.379671 7.019771 42 H 5.078641 2.872542 3.903004 6.380562 5.604090 43 H 4.946270 5.440280 7.184099 5.796239 3.496999 44 H 6.482285 4.455502 5.010671 7.272375 6.979170 45 H 6.352217 6.867841 8.598934 6.901405 4.858190 46 H 4.551487 5.174922 6.187122 4.603845 3.701656 47 H 8.295064 8.714689 10.414849 8.643081 6.871672 48 H 7.033167 7.476416 8.553533 6.965014 6.129861 16 17 18 19 20 16 C 0.000000 17 C 2.370421 0.000000 18 C 6.631492 6.808113 0.000000 19 C 1.384404 2.782239 7.990237 0.000000 20 C 2.756971 1.390812 8.142366 2.423802 0.000000 21 C 3.719404 4.289719 6.805302 4.478443 4.969448 22 C 6.647655 7.285075 1.372725 7.999234 8.549622 23 C 2.367948 2.385961 8.638677 1.386732 1.385802 24 C 7.903178 7.785696 1.469618 9.254296 9.154284 25 C 4.861055 4.330063 7.236657 5.528945 5.054842 26 C 9.117327 9.144855 2.510071 10.482383 10.509812 27 C 8.096515 7.560035 2.478791 9.398494 8.932210 28 C 10.310034 10.136077 3.778522 11.667741 11.514185 29 C 9.415824 8.726601 3.758249 10.700637 10.088331 30 C 10.449956 9.954793 4.270750 11.773030 11.329063 31 C 11.794327 11.171241 5.699824 13.102899 12.535736 32 H 2.737371 3.839871 4.307211 3.962901 4.804900 33 H 4.134221 4.488627 3.601368 5.466141 5.744590 34 H 2.891726 4.130814 4.753532 4.170992 5.125680 35 H 4.567131 3.837562 4.079399 5.587645 4.992722 36 H 3.379167 2.987596 5.339348 4.159156 3.834310 37 H 4.550530 4.618738 4.296249 5.510250 5.565284 38 H 4.019966 2.912257 4.911624 5.076971 4.231199 39 H 3.349917 1.084242 6.597570 3.866389 2.150130 40 H 2.152642 3.865553 8.642040 1.083364 3.409746 41 H 3.840951 2.165664 8.912565 3.399002 1.084078 42 H 3.642992 4.777480 7.076922 4.328967 5.335991 43 H 7.565582 8.324406 2.218367 8.906301 9.575527 44 H 5.749222 4.881134 7.944289 6.311803 5.511405 45 H 9.243800 9.539364 2.743462 10.610984 10.878122 46 H 7.328837 6.595994 2.663003 8.586270 7.957180 47 H 11.244050 11.168117 4.655562 12.610402 12.544848 48 H 9.753437 8.806696 4.626348 10.983600 10.135421 21 22 23 24 25 21 C 0.000000 22 C 6.858672 0.000000 23 C 5.030259 8.838388 0.000000 24 C 7.792676 2.538730 9.790531 0.000000 25 C 2.086383 7.652165 5.590808 7.922661 0.000000 26 C 8.852074 3.030408 11.093192 1.402080 9.055303 27 C 7.932090 3.772432 9.743723 1.401797 7.705290 28 C 9.882784 4.412794 12.194825 2.423615 9.871607 29 C 9.065095 4.954828 10.976306 2.423712 8.644857 30 C 9.984297 5.218357 12.147692 2.801367 9.689391 31 C 11.207797 6.623909 13.417017 4.230461 10.761818 32 H 4.929414 4.214179 4.829352 5.685368 6.023774 33 H 3.208558 3.810230 6.127959 4.617626 3.868122 34 H 2.646809 4.574092 5.115596 6.012793 4.133010 35 H 6.381663 4.856514 5.739245 4.877817 6.504450 36 H 6.127669 5.779541 4.326007 6.384509 6.556462 37 H 6.989486 4.637766 5.936826 5.352989 7.577089 38 H 3.679880 5.650926 5.130350 5.594532 3.147597 39 H 4.685244 7.265985 3.374208 7.405728 4.286248 40 H 4.982991 8.500024 2.161472 9.970026 6.270649 41 H 5.761415 9.423214 2.143369 9.828568 5.529716 42 H 1.081260 6.923484 5.119443 8.180996 3.146173 43 H 7.594439 1.080576 9.809220 2.947974 8.456515 44 H 3.131707 8.474190 6.179963 8.489315 1.081293 45 H 9.021277 2.735178 11.339573 2.163363 9.451592 46 H 7.310238 4.032112 8.834133 2.144709 6.976297 47 H 10.746311 5.075601 13.187511 3.407526 10.795132 48 H 9.378846 5.896396 11.127343 3.407682 8.729318 26 27 28 29 30 26 C 0.000000 27 C 2.413356 0.000000 28 C 1.384495 2.787700 0.000000 29 C 2.787225 1.385413 2.424777 0.000000 30 C 2.411222 2.411422 1.401853 1.400807 0.000000 31 C 3.717212 3.718851 2.451884 2.453046 1.429095 32 H 6.806621 6.132990 8.072620 7.511327 8.386447 33 H 5.708980 4.907397 6.803564 6.144191 6.996154 34 H 7.047079 6.460686 8.262515 7.767025 8.585942 35 H 6.210262 4.667273 7.148580 5.851738 7.000156 36 H 7.675470 6.348935 8.731504 7.586441 8.698040 37 H 6.505779 5.547572 7.602255 6.796620 7.734463 38 H 6.923875 5.233535 7.772555 6.306835 7.508851 39 H 8.794253 7.000698 9.677465 8.074726 9.362474 40 H 11.139289 10.222894 12.373705 11.552480 12.568882 41 H 11.208940 9.476690 12.140606 10.554925 11.848176 42 H 9.172185 8.482857 10.284146 9.672551 10.517083 43 H 2.924655 4.318265 4.259808 5.319129 5.300252 44 H 9.620822 8.121348 10.324954 8.938342 10.016122 45 H 1.085188 3.402900 2.131331 3.872310 3.388458 46 H 3.391128 1.084363 3.871958 2.149482 3.399065 47 H 2.147634 3.872474 1.084792 3.406761 2.156972 48 H 3.872103 2.148439 3.406921 1.084892 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786539 0.000000 33 H 8.311924 3.267812 0.000000 34 H 9.946419 2.606704 1.780830 0.000000 35 H 8.241661 3.058898 4.236119 4.729379 0.000000 36 H 9.976031 2.501588 4.708905 4.530366 1.776865 37 H 9.043283 2.479630 4.850408 4.872715 1.774766 38 H 8.674129 4.031652 2.579110 3.457754 3.466001 39 H 10.510185 4.294694 4.523005 4.587749 3.517939 40 H 13.925523 4.492680 6.144124 4.650077 6.462937 41 H 12.991887 5.782417 6.599126 6.127646 5.550652 42 H 11.787388 4.886665 3.596221 2.547266 6.813576 43 H 6.635279 5.148460 4.650631 5.354910 5.913690 44 H 10.990824 6.956232 4.760773 5.185081 7.101586 45 H 4.581256 6.840084 5.914525 7.067246 6.676702 46 H 4.599562 5.560416 4.418341 5.953285 3.808189 47 H 2.671916 8.952714 7.693617 9.103525 8.168744 48 H 2.674006 8.039655 6.635320 8.292502 6.069019 36 37 38 39 40 36 H 0.000000 37 H 1.773436 0.000000 38 H 3.971565 4.806483 0.000000 39 H 3.124644 4.675023 2.428559 0.000000 40 H 4.970758 6.163687 6.053546 4.949658 0.000000 41 H 4.496087 6.265438 4.783719 2.503037 4.297200 42 H 6.391116 7.161892 4.508462 5.347941 4.612091 43 H 6.816869 5.600737 6.644257 8.326832 9.338769 44 H 7.239786 8.324051 3.672699 4.673249 7.087776 45 H 7.988285 6.718437 7.451771 9.300793 11.178814 46 H 5.514519 4.933319 4.322086 5.980578 9.463190 47 H 9.718718 8.516868 8.803445 10.735892 13.278502 48 H 7.830736 7.209575 6.393578 8.048705 11.893452 41 42 43 44 45 41 H 0.000000 42 H 6.217086 0.000000 43 H 10.468351 7.587324 0.000000 44 H 5.797360 4.162830 9.280458 0.000000 45 H 11.648526 9.218422 2.265245 10.099820 0.000000 46 H 8.455674 7.925314 4.785059 7.367730 4.294115 47 H 13.192711 11.100570 4.712215 11.255412 2.456003 48 H 10.497762 10.076444 6.340565 8.902740 4.957160 46 47 48 46 H 0.000000 47 H 4.956745 0.000000 48 H 2.484180 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757572 0.0627622 0.0597920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8032993664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000013 -0.000041 -0.000003 Rot= 1.000000 -0.000014 -0.000002 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2836. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3377 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2836. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3467 2658. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196486 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007053 0.000002483 -0.000015319 2 9 -0.000000943 0.000000602 -0.000004395 3 9 -0.000005993 -0.000000612 -0.000000294 4 8 0.000004899 0.000003188 -0.000006682 5 7 -0.000001249 0.000001825 0.000015794 6 7 0.000008458 0.000002273 0.000003249 7 7 0.000002598 0.000005753 -0.000003589 8 7 0.000003821 -0.000006936 -0.000008092 9 7 -0.000005795 0.000000424 0.000003287 10 6 -0.000003353 -0.000012844 0.000013775 11 6 -0.000001919 0.000007786 -0.000003861 12 6 -0.000003958 -0.000003852 -0.000006543 13 6 -0.000002126 0.000005372 -0.000020120 14 6 0.000000248 -0.000004325 -0.000004753 15 6 0.000001520 -0.000005039 0.000016726 16 6 -0.000003315 -0.000004665 0.000015680 17 6 0.000007291 0.000002636 0.000008334 18 6 -0.000011582 0.000001605 -0.000006124 19 6 0.000000708 0.000000399 0.000000703 20 6 -0.000012315 -0.000002440 0.000002287 21 6 0.000006020 -0.000013585 0.000001236 22 6 0.000007724 -0.000004741 0.000004339 23 6 0.000013509 0.000004161 -0.000006308 24 6 0.000003086 -0.000000086 -0.000001440 25 6 -0.000006736 0.000007752 0.000004124 26 6 0.000005221 0.000003053 -0.000003980 27 6 -0.000002507 -0.000000373 -0.000002506 28 6 -0.000009541 -0.000003011 0.000002547 29 6 0.000003287 -0.000000543 0.000006264 30 6 0.000000620 0.000003000 -0.000003510 31 6 0.000006839 0.000001715 -0.000004970 32 1 0.000003032 -0.000002649 0.000000556 33 1 -0.000000219 0.000000352 -0.000001139 34 1 -0.000001416 -0.000001943 0.000002175 35 1 -0.000000294 0.000001974 0.000000074 36 1 0.000000015 0.000000943 -0.000001244 37 1 -0.000000718 0.000000241 -0.000001803 38 1 0.000000243 0.000003292 0.000000635 39 1 0.000000806 0.000000246 0.000000264 40 1 0.000000539 -0.000001343 -0.000000161 41 1 0.000000509 0.000001451 0.000000261 42 1 -0.000001441 0.000005060 0.000004468 43 1 0.000001031 -0.000001665 -0.000001410 44 1 -0.000000419 0.000001171 0.000001515 45 1 0.000000154 -0.000001143 0.000001486 46 1 0.000000306 0.000001226 -0.000000375 47 1 0.000001476 -0.000000137 0.000000464 48 1 -0.000001068 0.000001946 -0.000001626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020120 RMS 0.000005393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012844 RMS 0.000002528 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= -7.72D-09 DEPred=-6.75D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.51D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00124 0.00302 0.00375 0.00497 0.00724 Eigenvalues --- 0.00801 0.00972 0.01288 0.01503 0.01728 Eigenvalues --- 0.01765 0.01800 0.01958 0.02007 0.02060 Eigenvalues --- 0.02074 0.02136 0.02143 0.02175 0.02175 Eigenvalues --- 0.02181 0.02182 0.02203 0.02211 0.02216 Eigenvalues --- 0.02237 0.02245 0.02270 0.02276 0.02286 Eigenvalues --- 0.02409 0.02510 0.02535 0.02589 0.02830 Eigenvalues --- 0.03873 0.04673 0.04920 0.04977 0.05554 Eigenvalues --- 0.05635 0.05716 0.05874 0.06256 0.06459 Eigenvalues --- 0.06711 0.08135 0.08370 0.09384 0.12784 Eigenvalues --- 0.14711 0.15933 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16021 0.16086 0.16264 0.16684 0.16977 Eigenvalues --- 0.17813 0.18967 0.20314 0.21995 0.22364 Eigenvalues --- 0.22694 0.23338 0.23646 0.24114 0.24264 Eigenvalues --- 0.24522 0.24626 0.24747 0.24989 0.25003 Eigenvalues --- 0.25122 0.25492 0.25772 0.25891 0.26812 Eigenvalues --- 0.27581 0.28296 0.29043 0.29641 0.31162 Eigenvalues --- 0.31884 0.33354 0.33615 0.34428 0.34474 Eigenvalues --- 0.34486 0.34547 0.34758 0.34919 0.35297 Eigenvalues --- 0.35378 0.35404 0.35433 0.35483 0.35517 Eigenvalues --- 0.35549 0.35620 0.35857 0.35938 0.36150 Eigenvalues --- 0.36293 0.41195 0.41689 0.42338 0.42875 Eigenvalues --- 0.42949 0.43718 0.45419 0.45743 0.46527 Eigenvalues --- 0.46745 0.47346 0.47585 0.47628 0.47851 Eigenvalues --- 0.48275 0.48840 0.49509 0.51353 0.52732 Eigenvalues --- 0.53510 0.55579 0.56672 0.57410 0.61034 Eigenvalues --- 0.64683 0.65298 1.26667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.57352518D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74943 -0.74943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029697 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30484 -0.00001 0.00000 -0.00003 -0.00003 3.30482 R2 3.23527 0.00000 -0.00000 0.00001 0.00000 3.23527 R3 2.55485 -0.00000 0.00000 -0.00001 -0.00000 2.55485 R4 2.52786 0.00001 0.00001 0.00001 0.00002 2.52788 R5 2.65027 0.00001 -0.00000 0.00002 0.00001 2.65028 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54931 0.00001 -0.00000 0.00001 0.00001 2.54932 R8 2.73467 0.00000 0.00000 -0.00000 0.00000 2.73467 R9 2.53607 -0.00001 -0.00000 -0.00001 -0.00001 2.53606 R10 2.45072 0.00000 -0.00001 0.00001 -0.00000 2.45071 R11 2.59986 -0.00001 0.00000 -0.00001 -0.00001 2.59985 R12 2.50026 0.00000 -0.00000 0.00000 0.00000 2.50026 R13 2.49784 0.00000 -0.00000 0.00001 0.00000 2.49784 R14 2.55495 -0.00001 0.00000 -0.00001 -0.00001 2.55494 R15 2.19629 -0.00001 -0.00000 -0.00000 -0.00000 2.19629 R16 2.94852 -0.00000 -0.00001 -0.00001 -0.00002 2.94850 R17 2.92090 -0.00000 -0.00001 -0.00001 -0.00001 2.92088 R18 2.89766 0.00000 -0.00000 -0.00000 -0.00000 2.89766 R19 2.89035 0.00000 -0.00000 0.00001 0.00000 2.89035 R20 2.84237 0.00000 -0.00000 0.00001 0.00000 2.84237 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06896 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00001 2.06005 R24 2.63544 0.00001 -0.00001 0.00001 0.00000 2.63544 R25 2.63835 -0.00001 0.00000 -0.00001 -0.00001 2.63834 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61614 -0.00000 0.00001 -0.00000 0.00001 2.61615 R30 2.62825 0.00001 -0.00000 0.00001 0.00001 2.62826 R31 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R32 2.59407 0.00000 -0.00000 0.00001 0.00000 2.59408 R33 2.77718 0.00000 -0.00000 0.00000 0.00000 2.77718 R34 2.62054 0.00000 -0.00001 0.00000 -0.00001 2.62054 R35 2.04726 0.00000 -0.00000 0.00000 -0.00000 2.04726 R36 2.61879 -0.00001 0.00000 -0.00001 -0.00001 2.61878 R37 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 -0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 -0.00000 0.00000 -0.00000 2.64955 R41 2.64901 0.00000 -0.00001 -0.00000 -0.00001 2.64900 R42 2.04335 0.00000 -0.00000 0.00000 0.00000 2.04335 R43 2.61632 -0.00001 -0.00000 -0.00001 -0.00001 2.61631 R44 2.05071 0.00000 0.00000 0.00000 0.00001 2.05071 R45 2.61805 0.00000 0.00000 0.00000 0.00001 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 0.00000 2.04915 R47 2.64912 0.00000 -0.00001 0.00000 -0.00000 2.64912 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64714 -0.00000 -0.00000 -0.00000 -0.00001 2.64713 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00001 0.00000 0.00001 2.70061 A1 1.56213 0.00000 -0.00000 0.00000 0.00000 1.56213 A2 1.87202 0.00000 0.00003 -0.00000 0.00003 1.87205 A3 2.09671 0.00000 -0.00002 -0.00000 -0.00002 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00002 0.00000 0.00002 2.27551 A6 1.95741 0.00000 0.00001 -0.00001 0.00000 1.95741 A7 1.79221 0.00000 -0.00000 0.00001 0.00000 1.79222 A8 1.79019 0.00001 -0.00000 0.00001 0.00001 1.79020 A9 1.87353 -0.00000 0.00000 0.00000 0.00001 1.87354 A10 1.90505 -0.00000 0.00002 -0.00002 -0.00000 1.90504 A11 1.93256 0.00000 -0.00000 -0.00001 -0.00001 1.93255 A12 1.91956 0.00000 -0.00000 0.00001 0.00001 1.91958 A13 1.90670 0.00000 -0.00000 0.00003 0.00002 1.90672 A14 1.92576 -0.00000 -0.00001 -0.00001 -0.00003 1.92574 A15 1.93926 -0.00000 -0.00001 -0.00000 -0.00001 1.93926 A16 1.96763 0.00000 0.00001 0.00000 0.00001 1.96764 A17 1.85585 0.00000 0.00001 0.00001 0.00002 1.85587 A18 1.91892 0.00000 0.00001 0.00001 0.00001 1.91893 A19 1.90459 -0.00000 -0.00001 -0.00001 -0.00001 1.90458 A20 1.87455 -0.00000 -0.00001 -0.00002 -0.00003 1.87452 A21 1.94468 -0.00000 0.00000 -0.00001 -0.00001 1.94467 A22 1.89454 -0.00000 -0.00001 -0.00001 -0.00002 1.89452 A23 1.87826 -0.00000 0.00000 0.00001 0.00001 1.87827 A24 1.89302 0.00000 0.00001 -0.00000 0.00001 1.89303 A25 1.94486 -0.00000 -0.00001 0.00001 0.00000 1.94486 A26 1.90770 0.00000 -0.00000 0.00001 0.00001 1.90770 A27 2.14879 -0.00001 -0.00000 -0.00001 -0.00002 2.14878 A28 2.10476 0.00000 0.00000 0.00000 0.00001 2.10477 A29 2.02961 0.00000 -0.00000 0.00001 0.00001 2.02962 A30 1.92062 -0.00000 -0.00000 -0.00000 -0.00001 1.92061 A31 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A32 1.92119 0.00000 0.00001 0.00000 0.00001 1.92120 A33 1.90066 0.00000 -0.00001 0.00000 -0.00000 1.90065 A34 1.89731 0.00000 -0.00000 0.00001 0.00000 1.89731 A35 1.89246 -0.00000 -0.00000 0.00000 -0.00000 1.89246 A36 1.98245 0.00000 -0.00000 0.00001 0.00000 1.98245 A37 2.11062 0.00000 -0.00002 -0.00000 -0.00002 2.11059 A38 2.18989 -0.00000 0.00002 -0.00000 0.00002 2.18991 A39 2.08238 0.00000 -0.00000 0.00000 0.00000 2.08238 A40 2.04238 0.00000 -0.00000 0.00001 0.00000 2.04239 A41 2.15842 -0.00000 0.00000 -0.00001 -0.00001 2.15842 A42 2.13366 -0.00000 -0.00000 -0.00000 -0.00000 2.13366 A43 2.05312 -0.00000 0.00000 0.00000 0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00019 0.00000 -0.00001 0.00001 -0.00000 2.00019 A46 2.07482 -0.00000 -0.00001 -0.00000 -0.00001 2.07481 A47 2.20816 0.00000 0.00002 -0.00000 0.00001 2.20817 A48 2.04919 -0.00000 -0.00000 -0.00000 -0.00000 2.04919 A49 2.11134 -0.00000 -0.00001 -0.00000 -0.00001 2.11133 A50 2.12265 0.00000 0.00001 0.00000 0.00002 2.12267 A51 2.06782 -0.00000 0.00000 -0.00001 -0.00000 2.06782 A52 2.12249 -0.00000 -0.00000 -0.00000 -0.00000 2.12249 A53 2.09287 0.00000 -0.00000 0.00001 0.00001 2.09288 A54 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92836 A55 2.14372 0.00001 0.00000 0.00003 0.00003 2.14374 A56 2.21108 -0.00000 -0.00000 -0.00002 -0.00002 2.21106 A57 1.92258 -0.00000 0.00001 -0.00001 -0.00000 1.92257 A58 2.10819 0.00000 -0.00001 0.00001 -0.00000 2.10819 A59 2.25241 0.00000 0.00000 0.00000 0.00001 2.25241 A60 2.06955 -0.00000 0.00000 -0.00001 -0.00001 2.06954 A61 2.08599 -0.00000 -0.00001 -0.00000 -0.00001 2.08598 A62 2.12765 0.00000 0.00000 0.00001 0.00001 2.12766 A63 2.12674 -0.00000 0.00001 0.00000 0.00001 2.12675 A64 2.08308 0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.07337 -0.00000 -0.00001 -0.00000 -0.00001 2.07336 A66 2.00390 -0.00001 0.00000 -0.00001 -0.00001 2.00389 A67 2.12258 0.00000 0.00001 0.00000 0.00001 2.12259 A68 2.15670 0.00000 -0.00001 0.00001 -0.00000 2.15669 A69 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10016 -0.00000 0.00001 -0.00000 0.00001 2.10017 A71 2.07364 -0.00000 -0.00001 -0.00000 -0.00001 2.07363 A72 2.10870 -0.00000 0.00001 -0.00000 0.00000 2.10870 A73 2.07132 0.00000 -0.00000 0.00001 0.00001 2.07132 A74 2.10317 0.00000 -0.00001 -0.00000 -0.00001 2.10316 A75 2.09175 0.00000 0.00001 0.00000 0.00001 2.09176 A76 2.10088 -0.00000 -0.00001 -0.00000 -0.00001 2.10087 A77 2.09054 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A78 2.09220 0.00000 0.00000 0.00001 0.00001 2.09221 A79 2.10071 -0.00000 -0.00000 -0.00001 -0.00001 2.10070 A80 2.09027 -0.00000 -0.00000 0.00000 0.00000 2.09027 A81 2.09098 -0.00000 -0.00001 -0.00001 -0.00001 2.09096 A82 2.09464 0.00000 0.00001 0.00000 0.00001 2.09465 A83 2.09756 0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14059 -0.00000 0.00001 -0.00001 0.00001 3.14060 A85 3.14120 -0.00000 0.00014 -0.00017 -0.00003 3.14117 D1 0.00646 -0.00000 0.00003 -0.00008 -0.00004 0.00641 D2 3.12631 -0.00000 0.00001 -0.00005 -0.00004 3.12627 D3 -0.00464 0.00000 -0.00002 0.00008 0.00006 -0.00458 D4 3.13237 0.00000 0.00004 0.00003 0.00007 3.13243 D5 -2.79526 0.00000 0.00017 0.00003 0.00020 -2.79507 D6 -0.71529 0.00000 0.00018 0.00003 0.00022 -0.71507 D7 1.40799 -0.00000 0.00017 -0.00000 0.00017 1.40817 D8 3.10206 -0.00000 0.00006 -0.00016 -0.00010 3.10196 D9 0.00177 -0.00000 0.00006 -0.00008 -0.00002 0.00175 D10 -0.99470 0.00000 -0.00007 -0.00001 -0.00008 -0.99478 D11 1.08872 0.00000 -0.00006 -0.00002 -0.00009 1.08863 D12 -3.13168 0.00000 -0.00007 -0.00001 -0.00008 -3.13176 D13 2.09577 -0.00000 -0.00007 -0.00011 -0.00018 2.09558 D14 -2.10400 -0.00000 -0.00006 -0.00013 -0.00019 -2.10419 D15 -0.04121 -0.00000 -0.00007 -0.00012 -0.00018 -0.04140 D16 -0.00710 0.00000 -0.00009 0.00013 0.00004 -0.00706 D17 3.14114 0.00000 -0.00002 0.00005 0.00003 3.14117 D18 -3.10180 0.00000 -0.00009 0.00022 0.00013 -3.10167 D19 0.04643 0.00000 -0.00002 0.00014 0.00012 0.04656 D20 -0.00632 0.00000 -0.00003 0.00004 0.00001 -0.00630 D21 -3.12501 0.00000 -0.00001 0.00002 0.00001 -3.12500 D22 0.00266 0.00000 0.00001 0.00002 0.00004 0.00269 D23 -3.13373 -0.00000 -0.00002 -0.00001 -0.00003 -3.13375 D24 0.00412 -0.00000 -0.00001 0.00000 -0.00001 0.00411 D25 3.14036 0.00000 -0.00003 0.00003 0.00001 3.14037 D26 0.00890 -0.00000 0.00008 -0.00011 -0.00004 0.00886 D27 -3.13966 -0.00000 0.00000 -0.00003 -0.00003 -3.13969 D28 -0.00821 0.00000 -0.00004 0.00007 0.00003 -0.00818 D29 3.13885 0.00000 -0.00002 0.00004 0.00001 3.13886 D30 -0.90642 -0.00000 0.00001 0.00007 0.00008 -0.90634 D31 1.25670 0.00000 0.00002 0.00008 0.00010 1.25680 D32 -2.97686 -0.00000 0.00002 0.00007 0.00009 -2.97677 D33 -2.97705 -0.00000 -0.00001 0.00008 0.00008 -2.97698 D34 -0.81393 0.00000 0.00000 0.00009 0.00010 -0.81384 D35 1.23569 -0.00000 0.00000 0.00009 0.00009 1.23578 D36 1.19003 0.00000 0.00001 0.00007 0.00009 1.19012 D37 -2.93003 0.00000 0.00002 0.00008 0.00011 -2.92992 D38 -0.88041 0.00000 0.00002 0.00007 0.00010 -0.88031 D39 1.17233 0.00000 -0.00007 0.00003 -0.00004 1.17229 D40 -0.91199 0.00000 -0.00007 0.00005 -0.00002 -0.91201 D41 -3.01268 -0.00000 -0.00007 0.00004 -0.00004 -3.01272 D42 -3.05970 -0.00000 -0.00006 0.00003 -0.00003 -3.05973 D43 1.13916 -0.00000 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-0.00003 0.00004 0.00001 1.06414 D62 -1.02717 0.00000 -0.00004 0.00004 0.00001 -1.02717 D63 1.93071 0.00000 0.00014 0.00001 0.00015 1.93086 D64 -1.23535 0.00000 0.00012 0.00004 0.00016 -1.23519 D65 -2.17817 -0.00000 0.00014 0.00002 0.00016 -2.17801 D66 0.93895 0.00000 0.00012 0.00004 0.00017 0.93912 D67 -0.10785 -0.00000 0.00013 0.00000 0.00014 -0.10771 D68 3.00928 -0.00000 0.00011 0.00003 0.00014 3.00942 D69 0.00126 -0.00000 -0.00001 -0.00002 -0.00003 0.00123 D70 -3.13996 -0.00000 -0.00001 -0.00002 -0.00003 -3.13998 D71 3.13635 0.00000 0.00000 0.00001 0.00001 3.13636 D72 -0.00487 0.00000 0.00000 0.00001 0.00001 -0.00486 D73 3.13909 0.00000 0.00001 0.00002 0.00003 3.13912 D74 0.00634 0.00000 0.00000 0.00003 0.00003 0.00638 D75 0.00383 -0.00000 -0.00000 -0.00000 -0.00001 0.00382 D76 -3.12892 0.00000 -0.00001 0.00001 -0.00000 -3.12892 D77 -3.13899 -0.00000 -0.00000 -0.00001 -0.00001 -3.13900 D78 0.00282 -0.00000 0.00000 -0.00001 -0.00001 0.00281 D79 0.00223 -0.00000 -0.00000 -0.00000 -0.00001 0.00222 D80 -3.13915 -0.00000 -0.00000 -0.00001 -0.00001 -3.13915 D81 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D82 -3.14119 0.00000 -0.00000 0.00000 0.00000 -3.14119 D83 3.13224 -0.00000 0.00001 -0.00001 -0.00000 3.13224 D84 -0.00865 -0.00000 0.00000 -0.00001 -0.00001 -0.00866 D85 0.00225 -0.00000 0.00001 -0.00008 -0.00007 0.00218 D86 -3.13428 -0.00000 -0.00006 -0.00002 -0.00007 -3.13435 D87 3.13816 -0.00000 0.00004 -0.00004 0.00000 3.13816 D88 0.00164 0.00000 -0.00003 0.00002 -0.00001 0.00163 D89 -3.03581 -0.00000 -0.00045 -0.00002 -0.00048 -3.03628 D90 0.10657 -0.00000 -0.00045 -0.00003 -0.00048 0.10610 D91 0.11168 -0.00000 -0.00048 -0.00006 -0.00055 0.11113 D92 -3.02912 -0.00000 -0.00048 -0.00007 -0.00055 -3.02967 D93 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 -0.00035 0.00000 -0.00000 0.00001 0.00000 -0.00035 D96 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D98 -0.00259 -0.00000 -0.00000 0.00000 0.00000 -0.00259 D99 -0.00146 -0.00000 0.00000 -0.00000 0.00000 -0.00146 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13579 -0.00000 -0.00003 -0.00000 -0.00003 -3.13582 D102 0.01432 -0.00000 -0.00006 -0.00001 -0.00006 0.01426 D103 0.00502 -0.00000 -0.00003 0.00000 -0.00003 0.00499 D104 -3.12805 -0.00000 -0.00006 0.00000 -0.00006 -3.12812 D105 3.13669 0.00000 0.00002 0.00000 0.00002 3.13671 D106 -0.00291 0.00000 0.00002 0.00001 0.00003 -0.00289 D107 -0.00414 0.00000 0.00003 -0.00000 0.00002 -0.00412 D108 3.13944 0.00000 0.00003 -0.00000 0.00003 3.13947 D109 -0.00248 0.00000 0.00002 -0.00000 0.00002 -0.00247 D110 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D111 3.13072 0.00000 0.00005 -0.00000 0.00005 3.13077 D112 -0.00688 0.00000 0.00003 -0.00000 0.00003 -0.00685 D113 0.00075 -0.00000 -0.00001 0.00000 -0.00000 0.00074 D114 -3.13967 -0.00000 -0.00001 -0.00000 -0.00001 -3.13967 D115 3.14031 -0.00000 -0.00001 0.00000 -0.00001 3.14030 D116 -0.00011 -0.00000 -0.00001 -0.00000 -0.00001 -0.00011 D117 -0.00100 0.00000 0.00000 0.00000 0.00001 -0.00100 D118 -3.14092 0.00000 -0.00001 0.00001 -0.00000 -3.14093 D119 3.13662 0.00000 0.00002 0.00000 0.00003 3.13664 D120 -0.00331 0.00000 0.00001 0.00001 0.00002 -0.00329 D121 0.00186 -0.00000 -0.00001 -0.00000 -0.00001 0.00185 D122 -3.14140 -0.00000 0.00000 -0.00001 -0.00000 -3.14140 D123 -3.14090 -0.00000 -0.00001 -0.00000 -0.00001 -3.14091 D124 -0.00098 -0.00000 0.00001 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001593 0.000006 NO RMS Displacement 0.000297 0.000004 NO Predicted change in Energy=-4.897659D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741906 -1.722519 2.571986 2 9 0 -3.563228 -1.079162 1.751155 3 9 0 -7.003437 -1.086153 -1.415173 4 8 0 -0.861092 0.261638 -1.267243 5 7 0 -2.107381 2.032412 0.712313 6 7 0 1.542947 -1.031396 0.240480 7 7 0 -1.803065 2.730065 -0.401505 8 7 0 -3.486121 3.732106 0.713491 9 7 0 8.624871 0.979377 -1.666810 10 6 0 -1.548523 -0.219752 -0.143579 11 6 0 -0.888634 -1.574726 0.260234 12 6 0 -1.410757 0.799476 1.010231 13 6 0 -3.027524 -0.455933 -0.472240 14 6 0 -0.801868 -2.523447 -0.936344 15 6 0 0.472813 -1.397996 0.874726 16 6 0 -3.961890 -0.871244 0.476144 17 6 0 -3.506063 -0.266565 -1.770075 18 6 0 2.642385 -0.977817 1.065794 19 6 0 -5.299047 -1.089643 0.191719 20 6 0 -4.839499 -0.473487 -2.106974 21 6 0 -3.113596 2.640642 1.359316 22 6 0 2.393840 -1.319921 2.371769 23 6 0 -5.716108 -0.881843 -1.114381 24 6 0 3.935347 -0.568174 0.499913 25 6 0 -2.659562 3.737503 -0.356427 26 6 0 5.118570 -0.610757 1.250909 27 6 0 3.993670 -0.120446 -0.827175 28 6 0 6.324574 -0.213445 0.699079 29 6 0 5.195330 0.278485 -1.389531 30 6 0 6.370369 0.235470 -0.628161 31 6 0 7.613453 0.645655 -1.201586 32 1 0 -1.537148 -2.017797 1.022994 33 1 0 -0.349914 1.024196 1.148831 34 1 0 -1.820248 0.405669 1.940614 35 1 0 -0.139281 -2.107037 -1.696349 36 1 0 -1.790248 -2.680504 -1.375899 37 1 0 -0.406751 -3.492072 -0.619344 38 1 0 -1.040551 1.219365 -1.328292 39 1 0 -2.795579 0.044696 -2.527643 40 1 0 -5.988111 -1.410192 0.963802 41 1 0 -5.199865 -0.323645 -3.118362 42 1 0 -3.530269 2.262489 2.282630 43 1 0 3.076403 -1.352092 3.208856 44 1 0 -2.678655 4.499993 -1.122874 45 1 0 5.104204 -0.964939 2.276573 46 1 0 3.077772 -0.090171 -1.406880 47 1 0 7.235539 -0.250957 1.286882 48 1 0 5.231619 0.625410 -2.416818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429656 0.000000 3 F 8.734571 4.675545 0.000000 4 O 4.609356 4.267320 6.290216 0.000000 5 N 5.067181 3.588953 6.182476 2.933858 0.000000 6 N 2.560319 5.325171 8.705450 3.118424 4.788991 7 N 5.928240 4.716177 6.529541 2.780279 1.349043 8 N 7.147247 4.922498 6.333904 4.781028 2.188580 9 N 9.349266 12.824580 15.766222 9.521465 11.043113 10 C 3.857287 2.896142 5.667776 1.402469 2.473281 11 C 2.832789 3.101916 6.358971 2.388761 3.834210 12 C 3.665174 2.951505 6.380928 2.403807 1.447125 13 C 5.008009 2.370418 4.134511 2.416685 2.905459 14 C 3.915751 4.115060 6.383928 2.805298 5.017797 15 C 1.748833 4.142392 7.825292 3.020219 4.295519 16 C 5.219475 1.351967 3.588073 3.733333 3.453434 17 C 6.246482 3.614228 3.609612 2.743668 3.661128 18 C 2.536733 6.244167 9.960361 4.387899 5.634421 19 C 6.523750 2.333456 2.342447 4.863124 4.494995 20 C 7.389508 4.108634 2.352993 4.131983 4.657508 21 C 5.947490 3.767314 6.059509 4.199077 1.342023 22 C 1.712034 5.994147 10.134318 5.132088 5.852600 23 C 7.483447 3.589585 1.337697 4.990200 4.985239 24 C 3.977947 7.619406 11.117231 5.178538 6.582000 25 C 7.068056 5.334677 6.577069 4.018173 2.086730 26 C 4.704939 8.708805 12.420831 6.546642 7.713028 27 C 4.969396 8.041992 11.055075 4.889618 6.650387 28 C 6.078756 9.981231 13.522853 7.464980 8.725933 29 C 6.287338 9.403163 12.274885 6.057680 7.798949 30 C 6.764189 10.298823 13.461974 7.259693 8.769157 31 C 8.189399 11.688108 14.720674 8.483495 10.004035 32 H 2.771399 2.348672 6.057469 3.301222 4.101937 33 H 3.280531 3.887454 7.436199 2.584610 2.072616 34 H 3.390051 2.297520 6.352345 3.351280 2.058510 35 H 4.375274 4.966409 6.945351 2.513118 5.177847 36 H 4.786996 3.935254 5.451682 3.087287 5.164570 37 H 3.825613 4.626527 7.066686 3.836214 5.931726 38 H 5.200385 4.596751 6.393666 0.976306 2.441975 39 H 6.453144 4.490040 4.496940 2.319033 3.862894 40 H 6.926538 2.570907 2.606801 5.836001 5.193731 41 H 8.345151 5.192454 2.595214 4.753331 5.457887 42 H 5.849402 3.383812 6.078654 4.871295 2.131535 43 H 2.447999 6.803241 11.093040 6.176039 6.675269 44 H 8.004491 6.337940 7.070658 4.613895 3.127814 45 H 4.437436 8.684094 12.658541 7.046126 7.964796 46 H 4.894099 7.419850 10.130292 3.957008 5.990171 47 H 6.781170 10.840427 14.517131 8.505395 9.635044 48 H 7.110447 9.880633 12.394730 6.210875 8.101360 6 7 8 9 10 6 N 0.000000 7 N 5.075089 0.000000 8 N 6.943069 2.253880 0.000000 9 N 7.604907 10.649309 12.645927 0.000000 10 C 3.219232 2.971992 4.483975 10.356452 0.000000 11 C 2.491622 4.450316 5.925778 10.037117 1.560280 12 C 3.559350 2.423649 3.604928 10.388106 1.545666 13 C 4.661366 3.413926 4.376750 11.801077 1.533376 14 C 3.018160 5.374740 7.004220 10.082994 2.548132 15 C 1.296862 4.883572 6.482060 8.863823 2.551667 16 C 5.512207 4.289548 4.633953 12.901303 2.575430 17 C 5.488151 3.708501 4.707214 12.195188 2.545515 18 C 1.375782 5.971882 7.737316 6.862061 4.427296 19 C 6.842416 5.211907 5.177665 14.198960 3.864656 20 C 6.823300 4.731945 5.241533 13.549680 3.840550 21 C 6.034819 2.196810 1.321801 12.235557 3.590265 22 C 2.312933 6.458131 7.927598 7.773200 4.804121 23 C 7.385925 5.372706 5.440816 14.471800 4.330079 24 C 2.450603 6.679844 8.579988 5.392703 5.532477 25 C 6.384338 1.323083 1.352018 11.690287 4.115772 26 C 3.739383 7.861336 9.653496 4.830710 6.822581 27 C 2.824139 6.473697 8.553542 4.833490 5.585076 28 C 4.872711 8.714015 10.574370 3.508792 7.918066 29 C 4.208637 7.480908 9.576941 3.511394 6.876060 30 C 5.065914 8.548649 10.544045 2.591326 7.946754 31 C 6.460890 9.677588 11.678794 1.162227 9.263375 32 H 3.327506 4.964081 6.079118 10.930907 2.143359 33 H 2.938278 2.724918 4.166304 9.406201 2.157404 34 H 4.033199 3.299793 3.917416 11.065405 2.192908 35 H 2.781762 5.276585 7.148723 9.291781 2.821152 36 H 4.054926 5.497624 6.954358 11.043282 2.762670 37 H 3.255080 6.380606 7.965407 10.132188 3.498296 38 H 3.768479 1.929398 4.057530 9.674326 1.932004 39 H 5.257689 3.566056 4.957700 11.490925 2.703487 40 H 7.575191 6.043211 5.724146 15.038930 4.727937 41 H 7.566257 5.314575 5.836876 13.961670 4.710884 42 H 6.384166 3.225901 2.150330 12.844917 3.996915 43 H 3.356425 7.314911 8.668485 7.745539 5.823312 44 H 7.090622 2.102302 2.147996 11.851595 4.950981 45 H 4.102761 8.278619 9.914592 5.632560 7.118372 46 H 2.440366 5.726001 7.886093 5.655246 4.797429 47 H 5.840347 9.666102 11.451968 3.488303 8.899828 48 H 4.838650 7.614318 9.769819 3.493131 7.200850 11 12 13 14 15 11 C 0.000000 12 C 2.544002 0.000000 13 C 2.522512 2.527391 0.000000 14 C 1.529510 3.898938 3.073035 0.000000 15 C 1.504118 2.897427 3.867060 2.484236 0.000000 16 C 3.160128 3.095939 1.394617 3.835445 4.483629 17 C 3.561513 3.640996 1.396150 3.619570 4.909843 18 C 3.670602 4.426038 5.897946 4.273220 2.218130 19 C 4.437538 4.399719 2.449948 4.853136 5.820305 20 C 4.735582 4.805587 2.440475 4.677090 6.161648 21 C 4.891602 2.532077 3.598720 6.105895 5.422892 22 C 3.911284 4.562959 6.182722 4.754434 2.436715 23 C 5.066968 5.086930 2.796825 5.184237 6.521173 24 C 4.933698 5.541816 7.031305 5.322324 3.580255 25 C 5.633492 3.472645 4.211142 6.556433 6.140103 26 C 6.164185 6.684221 8.327789 6.595002 4.726978 27 C 5.209057 5.781881 7.038160 5.365027 4.114005 28 C 7.353641 7.807572 9.428283 7.667914 5.973033 29 C 6.570444 7.047743 8.306391 6.634952 5.499056 30 C 7.533868 7.971722 9.424582 7.690747 6.301432 31 C 8.908001 9.292586 10.722678 8.996177 7.712089 32 H 1.094844 2.820136 2.626093 2.152980 2.108572 33 H 2.798967 1.093205 3.462405 4.139805 2.572747 34 H 2.759266 1.090129 2.832267 4.230095 3.106035 35 H 2.161735 4.170137 3.544930 1.090883 2.736388 36 H 2.170849 4.236495 2.701142 1.093055 3.439706 37 H 2.163812 4.699035 4.013506 1.093088 2.718644 38 H 3.217676 2.404589 2.736331 3.770840 3.740875 39 H 3.745828 3.873497 2.128171 3.619733 4.933545 40 H 5.150413 5.083007 3.426063 5.634448 6.461550 41 H 5.618437 5.715244 3.426154 5.379842 7.019847 42 H 5.078636 2.872584 3.902804 6.380529 5.604107 43 H 4.946257 5.440387 7.184114 5.796184 3.496992 44 H 6.482235 4.455505 5.010613 7.272264 6.979143 45 H 6.352288 6.867424 8.598841 6.901701 4.858241 46 H 4.551433 5.175016 6.187242 4.603677 3.701614 47 H 8.295092 8.714264 10.414749 8.643313 6.871684 48 H 7.033114 7.476371 8.553603 6.964917 6.129818 16 17 18 19 20 16 C 0.000000 17 C 2.370425 0.000000 18 C 6.631402 6.808189 0.000000 19 C 1.384407 2.782244 7.990172 0.000000 20 C 2.756974 1.390816 8.142443 2.423803 0.000000 21 C 3.719267 4.289402 6.805197 4.478226 4.969075 22 C 6.647557 7.285142 1.372728 7.999135 8.549666 23 C 2.367944 2.385958 8.638679 1.386729 1.385799 24 C 7.903086 7.785782 1.469619 9.254239 9.154384 25 C 4.861047 4.329841 7.236545 5.528895 5.054599 26 C 9.117175 9.144896 2.510079 10.482269 10.509870 27 C 8.096498 7.560186 2.478787 9.398514 8.932379 28 C 10.309886 10.136122 3.778527 11.667635 11.514256 29 C 9.415801 8.726749 3.758250 10.700658 10.088508 30 C 10.449875 9.954894 4.270763 11.772994 11.329194 31 C 11.794250 11.171346 5.699842 13.102870 12.535877 32 H 2.737336 3.839879 4.307189 3.962874 4.804905 33 H 4.134196 4.488580 3.601222 5.466104 5.744536 34 H 2.891680 4.130749 4.753360 4.170927 5.125598 35 H 4.567193 3.837707 4.079489 5.587761 4.992909 36 H 3.379277 2.987725 5.339404 4.159319 3.834492 37 H 4.550588 4.618854 4.296323 5.510358 5.565443 38 H 4.020057 2.912372 4.911545 5.077079 4.231323 39 H 3.349920 1.084242 6.597709 3.866394 2.150136 40 H 2.152637 3.865557 8.641922 1.083363 3.409750 41 H 3.840953 2.165664 8.912687 3.399003 1.084076 42 H 3.642797 4.777145 7.076859 4.328658 5.335566 43 H 7.565482 8.324481 2.218371 8.906187 9.575568 44 H 5.749238 4.880937 7.944188 6.311786 5.511189 45 H 9.243614 9.539381 2.743485 10.610834 10.878154 46 H 7.328895 6.596204 2.663005 8.586359 7.957401 47 H 11.243864 11.168136 4.655564 12.610259 12.544892 48 H 9.753451 8.806872 4.626343 10.983660 10.135630 21 22 23 24 25 21 C 0.000000 22 C 6.858789 0.000000 23 C 5.029925 8.838349 0.000000 24 C 7.792475 2.538742 9.790552 0.000000 25 C 2.086390 7.652285 5.590645 7.922436 0.000000 26 C 8.851662 3.030412 11.093166 1.402080 9.054846 27 C 7.932060 3.772458 9.743818 1.401793 7.705250 28 C 9.882347 4.412805 12.194811 2.423615 9.871109 29 C 9.064999 4.954859 10.976409 2.423714 8.644735 30 C 9.984012 5.218391 12.147745 2.801380 9.689052 31 C 11.207487 6.623950 13.417081 4.230478 10.761443 32 H 4.929438 4.214130 4.829335 5.685351 6.023794 33 H 3.208604 3.810335 6.127899 4.617380 3.868115 34 H 2.646840 4.574068 5.115506 6.012559 4.133033 35 H 6.381543 4.856525 5.739406 4.877935 6.504294 36 H 6.127581 5.779515 4.326194 6.384594 6.556359 37 H 6.989441 4.637704 5.936972 5.353104 7.577007 38 H 3.679780 5.650971 5.130464 5.594389 3.147496 39 H 4.684925 7.266120 3.374207 7.405880 4.285966 40 H 4.982824 8.499861 2.161478 9.969915 6.270647 41 H 5.760999 9.423294 2.143369 9.828723 5.529407 42 H 1.081261 6.923633 5.119023 8.180841 3.146175 43 H 7.594657 1.080575 9.809168 2.947997 8.456744 44 H 3.131713 8.474322 6.179834 8.489097 1.081294 45 H 9.020744 2.735169 11.339516 2.163371 9.451017 46 H 7.310418 4.032151 8.834287 2.144710 6.976499 47 H 10.745752 5.075600 13.187465 3.407524 10.794504 48 H 9.378857 5.896428 11.127483 3.407680 8.729322 26 27 28 29 30 26 C 0.000000 27 C 2.413346 0.000000 28 C 1.384492 2.787690 0.000000 29 C 2.787215 1.385416 2.424763 0.000000 30 C 2.411224 2.411427 1.401852 1.400803 0.000000 31 C 3.717222 3.718861 2.451895 2.453050 1.429100 32 H 6.806636 6.132944 8.072625 7.511288 8.386438 33 H 5.708573 4.907293 6.803148 6.144029 6.995855 34 H 7.046703 6.460581 8.262133 7.766878 8.585673 35 H 6.210490 4.667257 7.148789 5.851746 7.000279 36 H 7.675659 6.348913 8.731681 7.586442 8.698143 37 H 6.506073 5.547500 7.602524 6.796587 7.734597 38 H 6.923612 5.233507 7.772275 6.306761 7.508660 39 H 8.794364 7.000912 9.677581 8.074936 9.362640 40 H 11.139116 10.222867 12.373541 11.552453 12.568794 41 H 11.209062 9.476915 12.140746 10.555165 11.848377 42 H 9.171828 8.482861 10.283765 9.672494 10.516851 43 H 2.924651 4.318319 4.259826 5.319192 5.300308 44 H 9.620360 8.121319 10.324444 8.938226 10.015774 45 H 1.085191 3.402897 2.131322 3.872303 3.388456 46 H 3.391122 1.084364 3.871949 2.149480 3.399065 47 H 2.147628 3.872465 1.084793 3.406750 2.156970 48 H 3.872093 2.148437 3.406911 1.084893 2.155945 31 32 33 34 35 31 C 0.000000 32 H 9.786533 0.000000 33 H 8.311616 3.267886 0.000000 34 H 9.946142 2.606791 1.780837 0.000000 35 H 8.241783 3.058891 4.236039 4.729359 0.000000 36 H 9.976137 2.501584 4.708887 4.530411 1.776864 37 H 9.043421 2.479628 4.850396 4.872755 1.774768 38 H 8.673926 4.031671 2.578994 3.457713 3.465935 39 H 10.510354 4.294712 4.522959 4.587690 3.518085 40 H 13.925443 4.492635 6.144083 4.650010 6.463034 41 H 12.992102 5.782428 6.599063 6.127556 5.550867 42 H 11.787131 4.886724 3.596322 2.547338 6.813503 43 H 6.635346 5.148399 4.650817 5.354938 5.913679 44 H 10.990432 6.956247 4.760761 5.185105 7.101417 45 H 4.581259 6.840141 5.914039 7.066787 6.677023 46 H 4.599564 5.560352 4.418428 5.953334 3.808013 47 H 2.671929 8.952731 7.693125 9.103066 8.169007 48 H 2.674011 8.039592 6.635238 8.292426 6.068930 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971560 4.806449 0.000000 39 H 3.124727 4.675129 2.428665 0.000000 40 H 4.970911 6.163778 6.053645 4.949662 0.000000 41 H 4.496271 6.265618 4.783840 2.503041 4.297206 42 H 6.391063 7.161899 4.508388 5.347626 4.611820 43 H 6.816814 5.600624 6.644353 8.326982 9.338580 44 H 7.239670 8.323953 3.672614 4.672977 7.087807 45 H 7.988566 6.718881 7.451460 9.300884 11.178599 46 H 5.514381 4.933055 4.322227 5.980849 9.463236 47 H 9.718947 8.517224 8.803105 10.735984 13.278296 48 H 7.830657 7.209423 6.393574 8.048939 11.893469 41 42 43 44 45 41 H 0.000000 42 H 6.216619 0.000000 43 H 10.468430 7.587570 0.000000 44 H 5.797064 4.162827 9.280705 0.000000 45 H 11.648624 9.217942 2.265174 10.099238 0.000000 46 H 8.455942 7.925510 4.785130 7.367952 4.294121 47 H 13.192829 11.100071 4.712207 11.254763 2.455982 48 H 10.498035 10.076484 6.340637 8.902759 4.957153 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484167 4.301291 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757659 0.0627639 0.0597918 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8142248267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000002 -0.000020 0.000016 Rot= 1.000000 -0.000012 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3194 642. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1450 728. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196486 A.U. after 6 cycles NFock= 6 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 -0.000003387 -0.000001592 -0.000011066 2 9 -0.000001187 0.000000478 -0.000003413 3 9 -0.000000431 0.000000153 0.000001111 4 8 0.000007443 -0.000001674 -0.000003574 5 7 0.000004557 0.000003101 0.000011682 6 7 0.000006477 0.000002323 -0.000000688 7 7 0.000002016 0.000003733 -0.000002912 8 7 0.000004883 -0.000002075 -0.000001391 9 7 -0.000000720 0.000000885 0.000000860 10 6 -0.000003304 -0.000005765 0.000006628 11 6 -0.000001997 0.000003052 -0.000002900 12 6 -0.000002357 0.000000337 -0.000000308 13 6 -0.000000858 0.000002792 -0.000014668 14 6 0.000001218 -0.000004111 -0.000005308 15 6 -0.000001582 -0.000002987 0.000013688 16 6 -0.000006585 -0.000005039 0.000010915 17 6 0.000003789 0.000001563 0.000004539 18 6 -0.000008604 -0.000003066 -0.000004521 19 6 0.000006708 0.000000514 0.000004945 20 6 -0.000007198 -0.000001377 0.000002491 21 6 -0.000002641 -0.000010964 -0.000000651 22 6 0.000006123 0.000000584 0.000003638 23 6 0.000002897 0.000002737 -0.000009391 24 6 0.000003209 -0.000000445 0.000000533 25 6 -0.000007624 0.000003889 0.000004213 26 6 0.000004337 0.000001218 -0.000000393 27 6 -0.000001158 0.000001887 -0.000006504 28 6 -0.000004665 -0.000002775 0.000004652 29 6 0.000000490 -0.000000064 0.000003499 30 6 0.000002416 0.000002554 -0.000004864 31 6 -0.000001849 0.000001070 -0.000000271 32 1 0.000002218 -0.000000352 -0.000001115 33 1 -0.000000073 -0.000001041 -0.000000312 34 1 -0.000000562 -0.000000633 0.000000159 35 1 -0.000000102 0.000001722 -0.000000224 36 1 0.000000585 0.000001427 -0.000000529 37 1 -0.000001051 0.000000921 -0.000001265 38 1 -0.000003067 0.000002531 0.000000632 39 1 0.000000715 0.000000691 0.000000761 40 1 -0.000000969 -0.000001320 -0.000000729 41 1 -0.000000261 0.000001341 -0.000000292 42 1 -0.000000104 0.000002801 0.000003038 43 1 0.000000791 -0.000001268 -0.000001150 44 1 0.000000667 0.000000220 0.000001579 45 1 -0.000000070 -0.000000546 -0.000000342 46 1 0.000000851 0.000000925 0.000000558 47 1 0.000000923 -0.000000158 -0.000000041 48 1 -0.000000908 0.000001804 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014668 RMS 0.000003880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008128 RMS 0.000001775 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.18D-09 DEPred=-4.90D-09 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.29D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00122 0.00289 0.00371 0.00497 0.00727 Eigenvalues --- 0.00792 0.00966 0.01290 0.01501 0.01564 Eigenvalues --- 0.01788 0.01803 0.02001 0.02058 0.02073 Eigenvalues --- 0.02089 0.02136 0.02143 0.02175 0.02181 Eigenvalues --- 0.02182 0.02186 0.02211 0.02216 0.02237 Eigenvalues --- 0.02242 0.02251 0.02271 0.02277 0.02287 Eigenvalues --- 0.02424 0.02458 0.02518 0.02579 0.02878 Eigenvalues --- 0.03878 0.04839 0.04922 0.05210 0.05587 Eigenvalues --- 0.05638 0.05716 0.05877 0.06203 0.06495 Eigenvalues --- 0.06751 0.08109 0.08386 0.09390 0.12813 Eigenvalues --- 0.14734 0.15622 0.15955 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16035 0.16121 0.16177 0.16806 0.17051 Eigenvalues --- 0.17868 0.18982 0.20182 0.21996 0.22338 Eigenvalues --- 0.22690 0.23072 0.23543 0.24012 0.24320 Eigenvalues --- 0.24491 0.24648 0.24760 0.24991 0.25025 Eigenvalues --- 0.25093 0.25685 0.25830 0.25920 0.26877 Eigenvalues --- 0.27570 0.28033 0.28916 0.29549 0.31051 Eigenvalues --- 0.32143 0.33039 0.33428 0.34446 0.34482 Eigenvalues --- 0.34493 0.34629 0.34770 0.35209 0.35289 Eigenvalues --- 0.35403 0.35404 0.35437 0.35490 0.35506 Eigenvalues --- 0.35561 0.35636 0.35850 0.35947 0.36085 Eigenvalues --- 0.36611 0.41428 0.41711 0.42384 0.42762 Eigenvalues --- 0.42941 0.43729 0.45014 0.45479 0.46481 Eigenvalues --- 0.46747 0.47197 0.47566 0.47624 0.47941 Eigenvalues --- 0.48437 0.48818 0.49318 0.52136 0.52857 Eigenvalues --- 0.53482 0.55618 0.56189 0.57666 0.61666 Eigenvalues --- 0.63459 0.66483 1.26841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.54281454D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.77930 -0.77930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024632 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30482 -0.00001 -0.00002 -0.00002 -0.00004 3.30478 R2 3.23527 0.00000 0.00000 0.00001 0.00001 3.23528 R3 2.55485 -0.00000 -0.00000 -0.00001 -0.00001 2.55484 R4 2.52788 0.00000 0.00001 -0.00000 0.00001 2.52789 R5 2.65028 0.00001 0.00001 0.00000 0.00002 2.65030 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54932 0.00001 0.00001 0.00001 0.00002 2.54934 R8 2.73467 0.00000 0.00000 0.00000 0.00001 2.73468 R9 2.53606 -0.00000 -0.00001 -0.00000 -0.00001 2.53605 R10 2.45071 0.00000 -0.00000 0.00001 0.00001 2.45072 R11 2.59985 -0.00000 -0.00001 -0.00000 -0.00001 2.59984 R12 2.50026 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49785 R14 2.55494 -0.00000 -0.00001 -0.00000 -0.00001 2.55493 R15 2.19629 -0.00000 -0.00000 0.00000 -0.00000 2.19629 R16 2.94850 -0.00000 -0.00001 -0.00000 -0.00002 2.94849 R17 2.92088 0.00000 -0.00001 0.00002 0.00000 2.92089 R18 2.89766 0.00000 -0.00000 0.00001 0.00001 2.89767 R19 2.89035 0.00000 0.00000 0.00001 0.00001 2.89036 R20 2.84237 0.00000 0.00000 0.00001 0.00001 2.84238 R21 2.06896 -0.00000 0.00000 -0.00000 0.00000 2.06896 R22 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R23 2.06005 -0.00000 0.00001 -0.00000 0.00000 2.06005 R24 2.63544 0.00001 0.00000 0.00001 0.00002 2.63546 R25 2.63834 -0.00000 -0.00001 -0.00001 -0.00002 2.63833 R26 2.06147 -0.00000 -0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06558 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R29 2.61615 -0.00000 0.00000 -0.00001 -0.00000 2.61615 R30 2.62826 0.00000 0.00001 0.00001 0.00001 2.62827 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59408 0.00000 0.00000 0.00000 0.00001 2.59408 R33 2.77718 0.00000 0.00000 0.00001 0.00001 2.77718 R34 2.62054 0.00001 -0.00001 0.00001 0.00000 2.62054 R35 2.04726 0.00000 -0.00000 0.00000 -0.00000 2.04726 R36 2.61878 -0.00000 -0.00001 -0.00001 -0.00001 2.61877 R37 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 -0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 0.00000 -0.00000 0.00000 0.00000 2.64955 R41 2.64900 0.00000 -0.00001 0.00000 -0.00000 2.64900 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61631 -0.00000 -0.00000 -0.00000 -0.00001 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 0.00000 2.05072 R45 2.61806 -0.00000 0.00000 -0.00000 0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64912 0.00000 -0.00000 0.00000 0.00000 2.64912 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64713 -0.00000 -0.00001 -0.00000 -0.00001 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70061 -0.00000 0.00001 -0.00001 0.00000 2.70061 A1 1.56213 0.00000 0.00000 0.00001 0.00001 1.56214 A2 1.87205 -0.00000 0.00002 -0.00003 -0.00001 1.87204 A3 2.09669 0.00000 -0.00002 0.00001 -0.00000 2.09669 A4 1.91007 -0.00000 -0.00000 0.00000 -0.00000 1.91007 A5 2.27551 -0.00000 0.00001 -0.00001 -0.00000 2.27551 A6 1.95741 0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79222 -0.00000 0.00000 0.00000 0.00000 1.79222 A8 1.79020 0.00000 0.00001 0.00001 0.00002 1.79021 A9 1.87354 -0.00000 0.00001 -0.00002 -0.00001 1.87352 A10 1.90504 0.00000 -0.00000 -0.00000 -0.00001 1.90504 A11 1.93255 0.00000 -0.00001 -0.00000 -0.00001 1.93254 A12 1.91958 0.00000 0.00001 0.00000 0.00001 1.91959 A13 1.90672 0.00000 0.00002 0.00001 0.00002 1.90675 A14 1.92574 -0.00000 -0.00002 0.00002 -0.00000 1.92573 A15 1.93926 -0.00000 -0.00001 0.00000 -0.00001 1.93925 A16 1.96764 0.00000 0.00001 0.00000 0.00001 1.96765 A17 1.85587 0.00000 0.00002 -0.00000 0.00002 1.85589 A18 1.91893 -0.00000 0.00001 -0.00001 0.00000 1.91894 A19 1.90458 0.00000 -0.00001 0.00000 -0.00001 1.90457 A20 1.87452 -0.00000 -0.00002 0.00000 -0.00002 1.87450 A21 1.94467 0.00001 -0.00001 0.00003 0.00002 1.94469 A22 1.89452 -0.00000 -0.00001 0.00001 -0.00001 1.89452 A23 1.87827 -0.00000 0.00001 -0.00002 -0.00001 1.87827 A24 1.89303 -0.00000 0.00001 -0.00001 0.00000 1.89303 A25 1.94486 -0.00000 0.00000 -0.00001 -0.00001 1.94485 A26 1.90770 0.00000 0.00001 -0.00000 0.00000 1.90771 A27 2.14878 -0.00000 -0.00001 -0.00000 -0.00001 2.14876 A28 2.10477 0.00000 0.00001 -0.00000 0.00000 2.10477 A29 2.02962 0.00000 0.00001 0.00000 0.00001 2.02963 A30 1.92061 -0.00000 -0.00000 -0.00000 -0.00001 1.92060 A31 1.93096 -0.00000 -0.00000 -0.00001 -0.00001 1.93096 A32 1.92120 -0.00000 0.00001 -0.00000 0.00001 1.92121 A33 1.90065 0.00000 -0.00000 0.00000 -0.00000 1.90065 A34 1.89731 0.00000 0.00000 0.00001 0.00001 1.89732 A35 1.89246 0.00000 -0.00000 0.00000 0.00000 1.89246 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11059 0.00000 -0.00002 0.00001 -0.00001 2.11059 A38 2.18991 -0.00000 0.00001 -0.00001 0.00001 2.18992 A39 2.08238 0.00000 0.00000 0.00000 0.00001 2.08239 A40 2.04239 0.00000 0.00000 0.00000 0.00001 2.04239 A41 2.15842 -0.00000 -0.00001 -0.00001 -0.00001 2.15840 A42 2.13366 -0.00000 -0.00000 0.00000 -0.00000 2.13366 A43 2.05312 -0.00000 0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00001 2.09638 A45 2.00019 0.00000 -0.00000 0.00000 0.00000 2.00019 A46 2.07481 0.00000 -0.00001 0.00000 -0.00000 2.07480 A47 2.20817 -0.00000 0.00001 -0.00001 0.00000 2.20818 A48 2.04919 0.00000 -0.00000 0.00000 -0.00000 2.04919 A49 2.11133 0.00000 -0.00001 0.00001 -0.00000 2.11133 A50 2.12267 -0.00000 0.00001 -0.00001 0.00000 2.12267 A51 2.06782 -0.00000 -0.00000 -0.00000 -0.00001 2.06781 A52 2.12249 0.00000 -0.00000 0.00000 -0.00000 2.12249 A53 2.09288 0.00000 0.00001 0.00000 0.00001 2.09289 A54 1.92836 -0.00000 -0.00000 -0.00001 -0.00001 1.92835 A55 2.14374 0.00000 0.00002 0.00001 0.00003 2.14378 A56 2.21106 -0.00000 -0.00002 -0.00001 -0.00003 2.21103 A57 1.92257 -0.00000 -0.00000 -0.00001 -0.00001 1.92256 A58 2.10819 0.00000 -0.00000 0.00001 0.00001 2.10819 A59 2.25241 0.00000 0.00000 0.00000 0.00001 2.25242 A60 2.06954 -0.00000 -0.00000 -0.00001 -0.00001 2.06953 A61 2.08598 0.00000 -0.00000 0.00001 0.00000 2.08598 A62 2.12766 0.00000 0.00001 0.00000 0.00001 2.12767 A63 2.12675 -0.00000 0.00001 -0.00000 0.00001 2.12676 A64 2.08308 0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.07336 0.00000 -0.00001 0.00000 -0.00001 2.07335 A66 2.00389 -0.00000 -0.00001 -0.00000 -0.00001 2.00388 A67 2.12259 -0.00000 0.00001 -0.00001 0.00000 2.12259 A68 2.15669 0.00000 -0.00000 0.00001 0.00001 2.15670 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10017 -0.00000 0.00001 -0.00000 0.00001 2.10017 A71 2.07363 0.00000 -0.00001 0.00000 -0.00001 2.07362 A72 2.10870 -0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 -0.00000 0.00000 2.07133 A74 2.10316 0.00000 -0.00001 0.00000 -0.00000 2.10316 A75 2.09176 0.00000 0.00001 -0.00000 0.00001 2.09177 A76 2.10087 0.00000 -0.00001 0.00000 -0.00000 2.10087 A77 2.09054 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A78 2.09221 0.00000 0.00001 0.00000 0.00001 2.09222 A79 2.10070 -0.00000 -0.00001 -0.00000 -0.00001 2.10069 A80 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A81 2.09096 -0.00000 -0.00001 -0.00000 -0.00001 2.09095 A82 2.09465 0.00000 0.00001 -0.00000 0.00001 2.09466 A83 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14060 -0.00000 0.00000 -0.00001 -0.00000 3.14060 A85 3.14117 0.00000 -0.00002 0.00004 0.00001 3.14118 D1 0.00641 0.00000 -0.00003 0.00008 0.00005 0.00646 D2 3.12627 0.00000 -0.00003 0.00005 0.00002 3.12629 D3 -0.00458 -0.00000 0.00005 -0.00010 -0.00005 -0.00463 D4 3.13243 -0.00000 0.00005 -0.00003 0.00002 3.13246 D5 -2.79507 -0.00000 0.00015 -0.00012 0.00004 -2.79503 D6 -0.71507 -0.00000 0.00017 -0.00013 0.00004 -0.71503 D7 1.40817 -0.00000 0.00014 -0.00011 0.00003 1.40819 D8 3.10196 -0.00000 -0.00008 -0.00004 -0.00011 3.10185 D9 0.00175 -0.00000 -0.00001 0.00002 0.00001 0.00176 D10 -0.99478 -0.00000 -0.00006 0.00001 -0.00005 -0.99483 D11 1.08863 0.00000 -0.00007 0.00003 -0.00004 1.08859 D12 -3.13176 0.00000 -0.00006 0.00002 -0.00004 -3.13181 D13 2.09558 -0.00000 -0.00014 -0.00006 -0.00020 2.09538 D14 -2.10419 -0.00000 -0.00015 -0.00004 -0.00019 -2.10438 D15 -0.04140 -0.00000 -0.00014 -0.00005 -0.00019 -0.04159 D16 -0.00706 -0.00000 0.00003 -0.00006 -0.00003 -0.00709 D17 3.14117 0.00000 0.00002 0.00002 0.00004 3.14121 D18 -3.10167 0.00000 0.00010 0.00001 0.00011 -3.10156 D19 0.04656 0.00000 0.00010 0.00008 0.00018 0.04674 D20 -0.00630 -0.00000 0.00001 -0.00004 -0.00003 -0.00634 D21 -3.12500 -0.00000 0.00000 -0.00001 -0.00000 -3.12501 D22 0.00269 -0.00000 0.00003 -0.00004 -0.00001 0.00269 D23 -3.13375 -0.00000 -0.00002 0.00000 -0.00002 -3.13377 D24 0.00411 0.00000 -0.00001 0.00002 0.00002 0.00412 D25 3.14037 -0.00000 0.00001 -0.00002 -0.00002 3.14035 D26 0.00886 0.00000 -0.00003 0.00007 0.00004 0.00889 D27 -3.13969 -0.00000 -0.00002 -0.00002 -0.00004 -3.13973 D28 -0.00818 -0.00000 0.00002 -0.00006 -0.00003 -0.00821 D29 3.13886 -0.00000 0.00001 -0.00001 -0.00000 3.13886 D30 -0.90634 -0.00000 0.00007 -0.00002 0.00005 -0.90629 D31 1.25680 0.00000 0.00008 -0.00002 0.00006 1.25686 D32 -2.97677 -0.00000 0.00007 -0.00002 0.00005 -2.97672 D33 -2.97698 -0.00000 0.00006 -0.00001 0.00005 -2.97692 D34 -0.81384 -0.00000 0.00007 -0.00001 0.00007 -0.81377 D35 1.23578 -0.00000 0.00007 -0.00001 0.00006 1.23584 D36 1.19012 0.00000 0.00007 -0.00003 0.00004 1.19016 D37 -2.92992 0.00000 0.00008 -0.00003 0.00005 -2.92988 D38 -0.88031 -0.00000 0.00007 -0.00003 0.00004 -0.88027 D39 1.17229 0.00000 -0.00003 0.00003 0.00000 1.17229 D40 -0.91201 0.00000 -0.00002 0.00001 -0.00000 -0.91202 D41 -3.01272 0.00000 -0.00003 0.00003 -0.00000 -3.01272 D42 -3.05973 -0.00000 -0.00002 0.00001 -0.00001 -3.05974 D43 1.13915 -0.00000 -0.00001 -0.00001 -0.00002 1.13914 D44 -0.96155 -0.00000 -0.00002 0.00000 -0.00001 -0.96156 D45 -0.95507 0.00000 -0.00001 0.00003 0.00002 -0.95505 D46 -3.03937 0.00000 0.00001 0.00001 0.00002 -3.03935 D47 1.14311 0.00000 -0.00000 0.00002 0.00002 1.14313 D48 -3.08495 0.00000 -0.00002 0.00003 0.00002 -3.08493 D49 0.06338 -0.00000 -0.00005 0.00003 -0.00002 0.06336 D50 1.13842 0.00000 -0.00003 0.00006 0.00002 1.13844 D51 -1.99644 0.00000 -0.00006 0.00005 -0.00001 -1.99645 D52 -0.97393 0.00000 -0.00004 0.00004 -0.00000 -0.97393 D53 2.17440 0.00000 -0.00007 0.00003 -0.00004 2.17437 D54 1.12439 0.00000 -0.00001 0.00005 0.00004 1.12443 D55 -0.97673 0.00000 -0.00000 0.00005 0.00005 -0.97668 D56 -3.06804 0.00000 -0.00001 0.00005 0.00005 -3.06799 D57 -1.06621 -0.00000 -0.00002 0.00004 0.00002 -1.06619 D58 3.11585 -0.00000 -0.00002 0.00005 0.00003 3.11588 D59 1.02455 -0.00000 -0.00002 0.00005 0.00003 1.02458 D60 -3.11793 0.00000 0.00000 0.00005 0.00005 -3.11788 D61 1.06414 0.00000 0.00001 0.00005 0.00006 1.06420 D62 -1.02717 0.00000 0.00001 0.00005 0.00006 -1.02711 D63 1.93086 0.00000 0.00012 -0.00001 0.00011 1.93097 D64 -1.23519 0.00000 0.00013 -0.00004 0.00008 -1.23511 D65 -2.17801 0.00000 0.00013 -0.00000 0.00012 -2.17789 D66 0.93912 -0.00000 0.00013 -0.00004 0.00009 0.93921 D67 -0.10771 0.00000 0.00011 -0.00001 0.00010 -0.10761 D68 3.00942 -0.00000 0.00011 -0.00004 0.00007 3.00949 D69 0.00123 0.00000 -0.00002 0.00001 -0.00001 0.00122 D70 -3.13998 -0.00000 -0.00002 -0.00001 -0.00003 -3.14001 D71 3.13636 0.00000 0.00001 0.00002 0.00002 3.13638 D72 -0.00486 0.00000 0.00001 -0.00001 0.00000 -0.00486 D73 3.13912 0.00000 0.00002 0.00000 0.00002 3.13915 D74 0.00638 0.00000 0.00003 0.00001 0.00003 0.00641 D75 0.00382 -0.00000 -0.00000 -0.00000 -0.00001 0.00382 D76 -3.12892 0.00000 -0.00000 0.00000 0.00000 -3.12892 D77 -3.13900 -0.00000 -0.00001 -0.00001 -0.00002 -3.13902 D78 0.00281 -0.00000 -0.00001 -0.00001 -0.00002 0.00279 D79 0.00222 0.00000 -0.00000 0.00001 0.00000 0.00223 D80 -3.13915 0.00000 -0.00001 0.00001 0.00000 -3.13915 D81 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00029 D82 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D83 3.13224 -0.00000 -0.00000 0.00000 0.00000 3.13224 D84 -0.00866 -0.00000 -0.00000 -0.00000 -0.00001 -0.00867 D85 0.00218 0.00000 -0.00005 0.00010 0.00004 0.00222 D86 -3.13435 0.00000 -0.00006 0.00002 -0.00004 -3.13439 D87 3.13816 0.00000 0.00000 0.00005 0.00005 3.13821 D88 0.00163 -0.00000 -0.00000 -0.00002 -0.00003 0.00160 D89 -3.03628 -0.00000 -0.00037 -0.00009 -0.00046 -3.03674 D90 0.10610 -0.00000 -0.00037 -0.00008 -0.00045 0.10565 D91 0.11113 -0.00000 -0.00043 -0.00004 -0.00047 0.11066 D92 -3.02967 -0.00000 -0.00043 -0.00003 -0.00046 -3.03013 D93 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D95 -0.00035 0.00000 0.00000 0.00001 0.00001 -0.00034 D96 -3.14014 -0.00000 0.00000 -0.00000 0.00000 -3.14014 D97 3.14082 -0.00000 -0.00000 -0.00001 -0.00001 3.14081 D98 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D99 -0.00146 -0.00000 0.00000 -0.00001 -0.00001 -0.00146 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13582 -0.00000 -0.00002 0.00000 -0.00002 -3.13584 D102 0.01426 -0.00000 -0.00005 -0.00000 -0.00005 0.01421 D103 0.00499 -0.00000 -0.00002 -0.00001 -0.00003 0.00496 D104 -3.12812 -0.00000 -0.00005 -0.00001 -0.00006 -3.12818 D105 3.13671 0.00000 0.00002 -0.00000 0.00002 3.13673 D106 -0.00289 0.00000 0.00002 -0.00000 0.00002 -0.00287 D107 -0.00412 0.00000 0.00002 0.00001 0.00003 -0.00409 D108 3.13947 0.00000 0.00002 0.00001 0.00003 3.13950 D109 -0.00247 0.00000 0.00001 0.00000 0.00002 -0.00245 D110 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D111 3.13077 0.00000 0.00004 0.00001 0.00005 3.13081 D112 -0.00685 0.00000 0.00002 0.00000 0.00003 -0.00682 D113 0.00074 -0.00000 -0.00000 -0.00000 -0.00000 0.00074 D114 -3.13967 -0.00000 -0.00001 -0.00000 -0.00001 -3.13968 D115 3.14030 -0.00000 -0.00001 -0.00000 -0.00001 3.14029 D116 -0.00011 -0.00000 -0.00001 -0.00000 -0.00001 -0.00012 D117 -0.00100 0.00000 0.00000 0.00000 0.00001 -0.00099 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00001 -3.14093 D119 3.13664 0.00000 0.00002 0.00001 0.00003 3.13667 D120 -0.00329 0.00000 0.00001 -0.00000 0.00001 -0.00328 D121 0.00185 -0.00000 -0.00001 -0.00000 -0.00001 0.00184 D122 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D123 -3.14091 -0.00000 -0.00001 -0.00000 -0.00001 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001558 0.000006 NO RMS Displacement 0.000246 0.000004 NO Predicted change in Energy=-3.089002D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741923 -1.722881 2.571841 2 9 0 -3.563181 -1.079150 1.751186 3 9 0 -7.003529 -1.085870 -1.414988 4 8 0 -0.861109 0.261583 -1.267306 5 7 0 -2.107276 2.032383 0.712336 6 7 0 1.542948 -1.031406 0.240451 7 7 0 -1.802947 2.730079 -0.401463 8 7 0 -3.486114 3.731987 0.713460 9 7 0 8.624851 0.979542 -1.666721 10 6 0 -1.548512 -0.219804 -0.143613 11 6 0 -0.888631 -1.574790 0.260142 12 6 0 -1.410674 0.799418 1.010197 13 6 0 -3.027536 -0.455922 -0.472231 14 6 0 -0.801882 -2.523462 -0.936483 15 6 0 0.472818 -1.398109 0.874651 16 6 0 -3.961883 -0.871201 0.476197 17 6 0 -3.506117 -0.266491 -1.770033 18 6 0 2.642381 -0.977906 1.065767 19 6 0 -5.299064 -1.089508 0.191822 20 6 0 -4.839585 -0.473330 -2.106880 21 6 0 -3.113572 2.640525 1.359283 22 6 0 2.393844 -1.320170 2.371705 23 6 0 -5.716165 -0.881652 -1.114257 24 6 0 3.935338 -0.568186 0.499923 25 6 0 -2.659518 3.737457 -0.356421 26 6 0 5.118484 -0.610321 1.251070 27 6 0 3.993737 -0.120828 -0.827284 28 6 0 6.324479 -0.212969 0.699261 29 6 0 5.195397 0.278147 -1.389617 30 6 0 6.370358 0.235558 -0.628109 31 6 0 7.613435 0.645793 -1.201515 32 1 0 -1.537135 -2.017903 1.022885 33 1 0 -0.349820 1.024109 1.148758 34 1 0 -1.820142 0.405607 1.940591 35 1 0 -0.139267 -2.107034 -1.696452 36 1 0 -1.790262 -2.680451 -1.376061 37 1 0 -0.406812 -3.492121 -0.619525 38 1 0 -1.040522 1.219323 -1.328311 39 1 0 -2.795643 0.044744 -2.527622 40 1 0 -5.988115 -1.410033 0.963928 41 1 0 -5.199987 -0.323439 -3.118247 42 1 0 -3.530270 2.262377 2.282589 43 1 0 3.076409 -1.352461 3.208785 44 1 0 -2.678614 4.499965 -1.122852 45 1 0 5.104063 -0.964156 2.276855 46 1 0 3.077902 -0.090871 -1.407105 47 1 0 7.235380 -0.250133 1.287187 48 1 0 5.231735 0.624777 -2.417003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429648 0.000000 3 F 8.734564 4.675543 0.000000 4 O 4.609432 4.267324 6.290212 0.000000 5 N 5.067317 3.588942 6.182419 2.933879 0.000000 6 N 2.560304 5.325143 8.705499 3.118436 4.788906 7 N 5.928385 4.716199 6.529529 2.780326 1.349052 8 N 7.147409 4.922383 6.333581 4.780982 2.188572 9 N 9.349281 12.824524 15.766279 9.521472 11.042958 10 C 3.857333 2.896141 5.667775 1.402477 2.473300 11 C 2.832771 3.101949 6.359015 2.388749 3.834224 12 C 3.665296 2.951502 6.380897 2.403811 1.447128 13 C 5.008031 2.370425 4.134507 2.416684 2.905467 14 C 3.915686 4.115140 6.384048 2.805251 5.017807 15 C 1.748813 4.142383 7.825325 3.020252 4.295522 16 C 5.219471 1.351963 3.588074 3.733337 3.453423 17 C 6.246502 3.614229 3.609616 2.743659 3.661111 18 C 2.536727 6.244120 9.960390 4.387938 5.634358 19 C 6.523739 2.333455 2.342446 4.863121 4.494958 20 C 7.389522 4.108637 2.352992 4.131980 4.657477 21 C 5.947643 3.767190 6.059238 4.199039 1.342017 22 C 1.712038 5.994104 10.134326 5.132160 5.852623 23 C 7.483440 3.589584 1.337703 4.990188 4.985190 24 C 3.977947 7.619353 11.117270 5.178564 6.581889 25 C 7.068225 5.334633 6.576889 4.018169 2.086741 26 C 4.704945 8.708686 12.420838 6.546600 7.712699 27 C 4.969399 8.042009 11.055160 4.889723 6.650497 28 C 6.078760 9.981114 13.522862 7.464935 8.725610 29 C 6.287343 9.403168 12.274973 6.057763 7.799011 30 C 6.764203 10.298771 13.462028 7.259708 8.769016 31 C 8.189414 11.688054 14.720729 8.483504 10.003883 32 H 2.771355 2.348732 6.057505 3.301219 4.101990 33 H 3.280705 3.887455 7.436171 2.584613 2.072615 34 H 3.390150 2.297512 6.352316 3.351282 2.058509 35 H 4.375201 4.966482 6.945509 2.513080 5.177846 36 H 4.786944 3.935364 5.451822 3.087187 5.164563 37 H 3.825522 4.626593 7.066787 3.836184 5.931743 38 H 5.200467 4.596747 6.393659 0.976308 2.441980 39 H 6.453169 4.490039 4.496949 2.319017 3.862886 40 H 6.926519 2.570908 2.606796 5.836000 5.193693 41 H 8.345168 5.192457 2.595218 4.753325 5.457850 42 H 5.849580 3.383678 6.078352 4.871279 2.131551 43 H 2.448006 6.803193 11.093038 6.176130 6.675329 44 H 8.004664 6.337908 7.070487 4.613900 3.127827 45 H 4.437448 8.683931 12.658527 7.046048 7.964319 46 H 4.894105 7.419938 10.130417 3.957218 5.990518 47 H 6.781173 10.840271 14.517119 8.505318 9.634602 48 H 7.110448 9.880673 12.394839 6.210995 8.101555 6 7 8 9 10 6 N 0.000000 7 N 5.075021 0.000000 8 N 6.942991 2.253868 0.000000 9 N 7.604904 10.649143 12.645817 0.000000 10 C 3.219212 2.972042 4.483919 10.356428 0.000000 11 C 2.491632 4.450347 5.925732 10.037119 1.560272 12 C 3.559257 2.423657 3.604922 10.387979 1.545668 13 C 4.661375 3.413975 4.376613 11.801079 1.533380 14 C 3.018216 5.374762 7.004146 10.083034 2.548125 15 C 1.296865 4.883596 6.482053 8.863827 2.551674 16 C 5.512206 4.289581 4.633788 12.901288 2.575431 17 C 5.488187 3.708531 4.707013 12.195231 2.545514 18 C 1.375776 5.971839 7.737290 6.862073 4.427290 19 C 6.842431 5.211915 5.177423 14.198963 3.864653 20 C 6.823353 4.731960 5.241268 13.549746 3.840554 21 C 6.034737 2.196812 1.321803 12.235446 3.590208 22 C 2.312931 6.458175 7.927671 7.773224 4.804144 23 C 7.385958 5.372704 5.440528 14.471835 4.330072 24 C 2.450598 6.679743 8.579921 5.392712 5.532461 25 C 6.384280 1.323084 1.352012 11.690165 4.115767 26 C 3.739401 7.861002 9.653174 4.830712 6.822498 27 C 2.824107 6.473836 8.553728 4.833496 5.585135 28 C 4.872719 8.713678 10.574054 3.508798 7.917984 29 C 4.208614 7.480992 9.577086 3.511396 6.876102 30 C 5.065913 8.548504 10.543949 2.591326 7.946734 31 C 6.460888 9.677427 11.678687 1.162225 9.263352 32 H 3.327506 4.964147 6.079104 10.930902 2.143364 33 H 2.938152 2.724903 4.166345 9.406042 2.157407 34 H 4.033096 3.299800 3.917412 11.065260 2.192905 35 H 2.781800 5.276598 7.148652 9.291803 2.821155 36 H 4.054966 5.497621 6.954235 11.043306 2.762636 37 H 3.255187 6.380636 7.965343 10.132292 3.498289 38 H 3.768437 1.929435 4.057490 9.674268 1.932007 39 H 5.257728 3.566093 4.957532 11.490983 2.703483 40 H 7.575202 6.043215 5.723907 15.038922 4.727935 41 H 7.566323 5.314581 5.836594 13.961763 4.710887 42 H 6.384112 3.225914 2.150318 12.844831 3.996880 43 H 3.356424 7.314994 8.668619 7.745580 5.823347 44 H 7.090575 2.102307 2.147996 11.851477 4.950986 45 H 4.102804 8.278137 9.914086 5.632558 7.118250 46 H 2.440314 5.726410 7.886530 5.655248 4.797576 47 H 5.840362 9.665638 11.451501 3.488310 8.899712 48 H 4.838610 7.614555 9.770130 3.493139 7.200928 11 12 13 14 15 11 C 0.000000 12 C 2.544007 0.000000 13 C 2.522528 2.527392 0.000000 14 C 1.529514 3.898938 3.073075 0.000000 15 C 1.504122 2.897420 3.867077 2.484247 0.000000 16 C 3.160158 3.095931 1.394625 3.835524 4.483634 17 C 3.561529 3.640978 1.396142 3.619615 4.909872 18 C 3.670606 4.425971 5.897953 4.273253 2.218129 19 C 4.437576 4.399699 2.449947 4.853240 5.820319 20 C 4.735614 4.805568 2.440472 4.677170 6.161686 21 C 4.891560 2.532074 3.598588 6.105835 5.422881 22 C 3.911288 4.562972 6.182739 4.754438 2.436716 23 C 5.067000 5.086900 2.796814 5.184334 6.521196 24 C 4.933703 5.541712 7.031309 5.322370 3.580257 25 C 5.633485 3.472654 4.211089 6.556401 6.140123 26 C 6.164217 6.683958 8.327739 6.595167 4.726998 27 C 5.209033 5.781942 7.038226 5.364936 4.113989 28 C 7.353662 7.807318 9.428234 7.668054 5.973044 29 C 6.570424 7.047766 8.306447 6.634884 5.499044 30 C 7.533875 7.971602 9.424587 7.690793 6.301438 31 C 8.908006 9.292461 10.722681 8.996220 7.712095 32 H 1.094845 2.820186 2.626110 2.152977 2.108562 33 H 2.798970 1.093205 3.462406 4.139788 2.572744 34 H 2.759275 1.090130 2.832269 4.230113 3.106009 35 H 2.161733 4.170118 3.544994 1.090882 2.736383 36 H 2.170849 4.236485 2.701164 1.093055 3.439715 37 H 2.163821 4.699046 4.013526 1.093088 2.718676 38 H 3.217658 2.404569 2.736337 3.770799 3.740882 39 H 3.745826 3.873478 2.128161 3.619737 4.933572 40 H 5.150456 5.082989 3.426064 5.634563 6.461561 41 H 5.618468 5.715221 3.426149 5.379919 7.019891 42 H 5.078623 2.872616 3.902683 6.380501 5.604121 43 H 4.946258 5.440431 7.184135 5.796173 3.496991 44 H 6.482234 4.455516 5.010576 7.272234 6.979171 45 H 6.352353 6.867053 8.598760 6.901968 4.858284 46 H 4.551386 5.175257 6.187376 4.603445 3.701586 47 H 8.295125 8.713928 10.414670 8.643513 6.871701 48 H 7.033070 7.476483 8.553689 6.964760 6.129791 16 17 18 19 20 16 C 0.000000 17 C 2.370432 0.000000 18 C 6.631386 6.808223 0.000000 19 C 1.384406 2.782246 7.990167 0.000000 20 C 2.756982 1.390822 8.142487 2.423805 0.000000 21 C 3.719098 4.289226 6.805159 4.478001 4.968853 22 C 6.647540 7.285175 1.372731 7.999120 8.549699 23 C 2.367944 2.385954 8.638695 1.386730 1.385792 24 C 7.903069 7.785819 1.469622 9.254236 9.154436 25 C 4.860980 4.329737 7.236532 5.528776 5.054455 26 C 9.117102 9.144891 2.510088 10.482219 10.509887 27 C 8.096544 7.560279 2.478788 9.398568 8.932481 28 C 10.309815 10.136119 3.778532 11.667586 11.514276 29 C 9.415840 8.726837 3.758253 10.700707 10.088610 30 C 10.449862 9.954938 4.270776 11.772998 11.329259 31 C 11.794236 11.171389 5.699855 13.102873 12.535942 32 H 2.737371 3.839886 4.307178 3.962914 4.804926 33 H 4.134191 4.488563 3.601141 5.466088 5.744518 34 H 2.891668 4.130734 4.753266 4.170906 5.125582 35 H 4.567284 3.837798 4.079503 5.587883 4.993038 36 H 3.379377 2.987738 5.339429 4.159453 3.834561 37 H 4.550644 4.618879 4.296401 5.510441 5.565501 38 H 4.020061 2.912374 4.911538 5.077074 4.231326 39 H 3.349926 1.084243 6.597754 3.866396 2.150145 40 H 2.152635 3.865559 8.641907 1.083363 3.409750 41 H 3.840960 2.165668 8.912745 3.399005 1.084076 42 H 3.642616 4.776977 7.076844 4.328403 5.335339 43 H 7.565461 8.324518 2.218378 8.906163 9.575600 44 H 5.749188 4.880851 7.944187 6.311682 5.511059 45 H 9.243505 9.539352 2.743502 10.610755 10.878152 46 H 7.329006 6.596353 2.663007 8.586466 7.957548 47 H 11.243760 11.168108 4.655570 12.610181 12.544891 48 H 9.753521 8.806985 4.626341 10.983736 10.135754 21 22 23 24 25 21 C 0.000000 22 C 6.858844 0.000000 23 C 5.029674 8.838352 0.000000 24 C 7.792398 2.538750 9.790575 0.000000 25 C 2.086400 7.652367 5.590489 7.922375 0.000000 26 C 8.851354 3.030407 11.093151 1.402081 9.054530 27 C 7.932213 3.772481 9.743891 1.401792 7.705445 28 C 9.882048 4.412806 12.194798 2.423615 9.870792 29 C 9.065112 4.954882 10.976481 2.423713 8.644883 30 C 9.983913 5.218413 12.147778 2.801389 9.688951 31 C 11.207379 6.623975 13.417114 4.230488 10.761326 32 H 4.929430 4.214113 4.829361 5.685344 6.023819 33 H 3.208652 3.810372 6.127872 4.617247 3.868142 34 H 2.646836 4.574040 5.115479 6.012433 4.133042 35 H 6.381483 4.856512 5.739538 4.877963 6.504261 36 H 6.127484 5.779521 4.326308 6.384628 6.556281 37 H 6.989391 4.637727 5.937047 5.353208 7.576985 38 H 3.679744 5.651019 5.130453 5.594356 3.147493 39 H 4.684783 7.266166 3.374205 7.405932 4.285880 40 H 4.982602 8.499833 2.161480 9.969902 6.270528 41 H 5.760772 9.423339 2.143366 9.828796 5.529244 42 H 1.081262 6.923707 5.118752 8.180789 3.146179 43 H 7.594765 1.080574 9.809164 2.948013 8.456879 44 H 3.131724 8.474416 6.179692 8.489047 1.081295 45 H 9.020266 2.735147 11.339479 2.163376 9.450529 46 H 7.310799 4.032185 8.834405 2.144710 6.976964 47 H 10.745321 5.075592 13.187429 3.407524 10.794042 48 H 9.379111 5.896453 11.127577 3.407677 8.729642 26 27 28 29 30 26 C 0.000000 27 C 2.413341 0.000000 28 C 1.384488 2.787685 0.000000 29 C 2.787206 1.385418 2.424754 0.000000 30 C 2.411227 2.411432 1.401853 1.400800 0.000000 31 C 3.717227 3.718867 2.451903 2.453051 1.429101 32 H 6.806660 6.132909 8.072639 7.511258 8.386436 33 H 5.708255 4.907353 6.802843 6.144041 6.995703 34 H 7.046423 6.460609 8.261864 7.766873 8.585536 35 H 6.210634 4.667139 7.148911 5.851655 7.000307 36 H 7.675808 6.348817 8.731807 7.586363 8.698175 37 H 6.506366 5.547398 7.602784 6.796522 7.734707 38 H 6.923450 5.233623 7.772114 6.306842 7.508610 39 H 8.794375 7.001018 9.677594 8.075039 9.362699 40 H 11.139054 10.222909 12.373479 11.552491 12.568787 41 H 11.209107 9.477032 12.140795 10.555286 11.848466 42 H 9.171553 8.483023 10.283499 9.672618 10.516777 43 H 2.924635 4.318364 4.259826 5.319238 5.300345 44 H 9.620045 8.121537 10.324124 8.938398 10.015679 45 H 1.085192 3.402897 2.131315 3.872296 3.388456 46 H 3.391120 1.084363 3.871944 2.149480 3.399066 47 H 2.147624 3.872462 1.084795 3.406742 2.156970 48 H 3.872086 2.148434 3.406906 1.084894 2.155944 31 32 33 34 35 31 C 0.000000 32 H 9.786530 0.000000 33 H 8.311459 3.267935 0.000000 34 H 9.945999 2.606853 1.780840 0.000000 35 H 8.241809 3.058884 4.235989 4.729354 0.000000 36 H 9.976166 2.501597 4.708859 4.530435 1.776863 37 H 9.043529 2.479609 4.850403 4.872780 1.774773 38 H 8.673869 4.031673 2.578962 3.457696 3.465897 39 H 10.510411 4.294701 4.522939 4.587674 3.518143 40 H 13.925435 4.492683 6.144069 4.649991 6.463161 41 H 12.992193 5.782445 6.599040 6.127537 5.551000 42 H 11.787048 4.886742 3.596408 2.547370 6.813474 43 H 6.635388 5.148374 4.650897 5.354935 5.913654 44 H 10.990319 6.956276 4.760784 5.185115 7.101390 45 H 4.581260 6.840200 5.913598 7.066395 6.677263 46 H 4.599566 5.560295 4.418698 5.953520 3.807730 47 H 2.671937 8.952759 7.692732 9.102715 8.169186 48 H 2.674014 8.039539 6.635350 8.292504 6.068743 36 37 38 39 40 36 H 0.000000 37 H 1.773439 0.000000 38 H 3.971477 4.806420 0.000000 39 H 3.124672 4.675122 2.428669 0.000000 40 H 4.971065 6.163875 6.053639 4.949664 0.000000 41 H 4.496326 6.265675 4.783841 2.503052 4.297206 42 H 6.391003 7.161879 4.508371 5.347496 4.611558 43 H 6.816807 5.600619 6.644429 8.327037 9.338538 44 H 7.239590 8.323933 3.672624 4.672908 7.087702 45 H 7.988816 6.719329 7.451224 9.300873 11.178506 46 H 5.514155 4.932750 4.322527 5.981010 9.463332 47 H 9.719133 8.517579 8.802880 10.735975 13.278204 48 H 7.830487 7.209230 6.393743 8.049066 11.893535 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468474 7.587694 0.000000 44 H 5.796909 4.162829 9.280854 0.000000 45 H 11.648652 9.217498 2.265095 10.098747 0.000000 46 H 8.456095 7.925880 4.785191 7.368450 4.294126 47 H 13.192861 11.099674 4.712187 11.254288 2.455969 48 H 10.498175 10.076737 6.340693 8.903119 4.957147 46 47 48 46 H 0.000000 47 H 4.956733 0.000000 48 H 2.484158 4.301289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757709 0.0627643 0.0597917 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8162706950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000003 -0.000015 0.000010 Rot= 1.000000 -0.000012 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3392 447. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2618 188. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196486 A.U. after 6 cycles NFock= 6 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 -0.000001419 0.000002426 -0.000001773 2 9 0.000000444 -0.000000662 -0.000002004 3 9 0.000003772 0.000000443 0.000001458 4 8 0.000004909 0.000001527 -0.000000132 5 7 0.000007215 -0.000000737 0.000001635 6 7 0.000002724 0.000002110 -0.000003418 7 7 0.000001705 -0.000002707 -0.000002289 8 7 -0.000003292 -0.000001142 0.000001563 9 7 0.000002147 0.000002319 -0.000000594 10 6 -0.000002589 0.000000801 -0.000000077 11 6 -0.000001105 -0.000002181 -0.000000887 12 6 -0.000002122 0.000001178 0.000003356 13 6 0.000000663 0.000000440 -0.000003154 14 6 0.000000795 -0.000001837 -0.000004023 15 6 -0.000000997 -0.000004697 0.000005651 16 6 -0.000005928 -0.000002097 0.000003603 17 6 -0.000000254 0.000000097 -0.000000273 18 6 -0.000004619 0.000000252 -0.000001257 19 6 0.000008108 -0.000000162 0.000005350 20 6 -0.000000772 0.000000605 0.000001403 21 6 -0.000003762 -0.000000247 0.000000660 22 6 0.000003149 -0.000003489 -0.000000620 23 6 -0.000005650 0.000001068 -0.000007358 24 6 0.000001664 0.000000482 0.000001637 25 6 -0.000001631 0.000000701 0.000008179 26 6 0.000002043 -0.000000804 0.000001726 27 6 0.000000724 0.000002480 -0.000006984 28 6 0.000000192 -0.000001498 0.000004107 29 6 -0.000002011 0.000000541 -0.000000078 30 6 0.000001940 0.000002511 -0.000003410 31 6 -0.000005571 -0.000001316 0.000002150 32 1 0.000000473 0.000000783 -0.000001345 33 1 -0.000000218 -0.000001541 -0.000000319 34 1 0.000000502 -0.000000352 -0.000000145 35 1 0.000000137 0.000001074 -0.000000805 36 1 0.000000784 0.000001175 -0.000000530 37 1 -0.000000733 0.000001280 -0.000000952 38 1 -0.000002178 0.000000878 -0.000000207 39 1 0.000000030 0.000000996 0.000000543 40 1 -0.000001465 -0.000001079 -0.000000900 41 1 -0.000000573 0.000001281 -0.000000566 42 1 0.000001034 -0.000000173 0.000001267 43 1 0.000000546 -0.000002146 -0.000000814 44 1 0.000000590 -0.000000535 0.000002107 45 1 0.000000020 -0.000000374 -0.000001437 46 1 0.000000873 0.000000866 0.000000842 47 1 0.000000237 -0.000000215 -0.000000315 48 1 -0.000000528 0.000001674 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008179 RMS 0.000002445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005103 RMS 0.000001220 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= -3.49D-09 DEPred=-3.09D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.09D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00104 0.00287 0.00366 0.00500 0.00694 Eigenvalues --- 0.00784 0.00962 0.01299 0.01357 0.01503 Eigenvalues --- 0.01800 0.01853 0.01998 0.02056 0.02073 Eigenvalues --- 0.02135 0.02142 0.02168 0.02179 0.02182 Eigenvalues --- 0.02186 0.02192 0.02211 0.02216 0.02236 Eigenvalues --- 0.02240 0.02257 0.02271 0.02278 0.02290 Eigenvalues --- 0.02428 0.02468 0.02519 0.02676 0.02921 Eigenvalues --- 0.03887 0.04847 0.04939 0.05444 0.05611 Eigenvalues --- 0.05639 0.05711 0.06005 0.06274 0.06527 Eigenvalues --- 0.06803 0.08210 0.08378 0.09392 0.12803 Eigenvalues --- 0.14816 0.15485 0.15960 0.15998 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16069 0.16122 0.16312 0.16734 0.17084 Eigenvalues --- 0.17934 0.19002 0.20629 0.21992 0.22272 Eigenvalues --- 0.22699 0.22892 0.23480 0.23988 0.24301 Eigenvalues --- 0.24556 0.24676 0.24876 0.24986 0.25012 Eigenvalues --- 0.25183 0.25636 0.25848 0.26077 0.27157 Eigenvalues --- 0.27601 0.28058 0.28905 0.29621 0.31050 Eigenvalues --- 0.32076 0.33168 0.33630 0.34446 0.34485 Eigenvalues --- 0.34498 0.34597 0.34771 0.35236 0.35310 Eigenvalues --- 0.35403 0.35407 0.35472 0.35504 0.35515 Eigenvalues --- 0.35581 0.35652 0.35835 0.35920 0.36031 Eigenvalues --- 0.36935 0.41588 0.41775 0.42402 0.42857 Eigenvalues --- 0.43172 0.44087 0.44947 0.45497 0.46457 Eigenvalues --- 0.46765 0.47260 0.47593 0.47625 0.48067 Eigenvalues --- 0.48483 0.48866 0.49261 0.51813 0.52889 Eigenvalues --- 0.53698 0.54070 0.56350 0.57984 0.62125 Eigenvalues --- 0.63718 0.68880 1.27542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.14645531D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50789 -0.50789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014551 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 3.30478 -0.00000 -0.00002 -0.00000 -0.00002 3.30475 R2 3.23528 0.00000 0.00000 0.00000 0.00001 3.23529 R3 2.55484 -0.00000 -0.00000 -0.00000 -0.00001 2.55483 R4 2.52789 -0.00000 0.00001 -0.00000 0.00000 2.52789 R5 2.65030 0.00000 0.00001 0.00000 0.00001 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84496 R7 2.54934 -0.00000 0.00001 -0.00000 0.00001 2.54934 R8 2.73468 -0.00000 0.00000 -0.00001 -0.00000 2.73467 R9 2.53605 0.00000 -0.00001 0.00000 -0.00000 2.53604 R10 2.45072 0.00000 0.00000 0.00000 0.00001 2.45073 R11 2.59984 -0.00000 -0.00001 -0.00000 -0.00001 2.59983 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49785 -0.00000 0.00000 -0.00000 -0.00000 2.49785 R14 2.55493 -0.00000 -0.00001 0.00000 -0.00001 2.55493 R15 2.19629 0.00000 -0.00000 0.00000 -0.00000 2.19629 R16 2.94849 0.00000 -0.00001 0.00000 -0.00001 2.94848 R17 2.92089 0.00000 0.00000 0.00000 0.00000 2.92089 R18 2.89767 0.00000 0.00000 0.00000 0.00001 2.89767 R19 2.89036 0.00000 0.00000 0.00000 0.00001 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00001 2.84238 R21 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 R22 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R23 2.06005 -0.00000 0.00000 -0.00000 0.00000 2.06005 R24 2.63546 0.00000 0.00001 0.00000 0.00001 2.63547 R25 2.63833 0.00000 -0.00001 0.00000 -0.00001 2.63832 R26 2.06147 0.00000 -0.00000 -0.00000 -0.00000 2.06147 R27 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R29 2.61615 -0.00000 -0.00000 -0.00001 -0.00001 2.61614 R30 2.62827 0.00000 0.00001 0.00000 0.00001 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59408 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77718 0.00000 0.00000 0.00000 0.00001 2.77719 R34 2.62054 0.00001 0.00000 0.00001 0.00001 2.62055 R35 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 R36 2.61877 -0.00000 -0.00001 -0.00000 -0.00001 2.61876 R37 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 0.00000 -0.00000 0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64900 0.00000 -0.00000 0.00001 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00001 2.61630 R44 2.05072 -0.00000 0.00000 -0.00000 0.00000 2.05072 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04915 R47 2.64912 0.00000 0.00000 0.00000 0.00001 2.64912 R48 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04997 R49 2.64713 0.00000 -0.00000 0.00000 -0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70061 -0.00000 0.00000 -0.00000 -0.00000 2.70061 A1 1.56214 -0.00000 0.00001 0.00000 0.00001 1.56215 A2 1.87204 -0.00000 -0.00000 -0.00000 -0.00001 1.87203 A3 2.09669 0.00000 -0.00000 -0.00000 -0.00000 2.09668 A4 1.91007 0.00000 -0.00000 0.00001 0.00000 1.91007 A5 2.27551 -0.00000 -0.00000 -0.00001 -0.00001 2.27550 A6 1.95741 -0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79222 -0.00000 0.00000 -0.00001 -0.00001 1.79221 A8 1.79021 -0.00000 0.00001 -0.00001 -0.00000 1.79021 A9 1.87352 0.00000 -0.00001 0.00001 -0.00000 1.87352 A10 1.90504 -0.00000 -0.00000 -0.00001 -0.00001 1.90503 A11 1.93254 0.00000 -0.00001 0.00001 0.00001 1.93255 A12 1.91959 -0.00000 0.00001 -0.00001 -0.00000 1.91959 A13 1.90675 -0.00000 0.00001 -0.00001 0.00000 1.90675 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.93925 0.00000 -0.00000 0.00001 0.00000 1.93925 A16 1.96765 -0.00000 0.00001 -0.00000 0.00000 1.96766 A17 1.85589 -0.00000 0.00001 -0.00001 -0.00000 1.85589 A18 1.91894 -0.00000 0.00000 -0.00000 0.00000 1.91894 A19 1.90457 0.00000 -0.00000 0.00000 -0.00000 1.90457 A20 1.87450 0.00000 -0.00001 0.00000 -0.00001 1.87449 A21 1.94469 -0.00000 0.00001 -0.00001 -0.00000 1.94469 A22 1.89452 0.00000 -0.00000 0.00001 0.00001 1.89452 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00001 1.87826 A24 1.89303 -0.00000 0.00000 -0.00001 -0.00001 1.89302 A25 1.94485 0.00000 -0.00000 0.00001 0.00000 1.94485 A26 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14876 -0.00000 -0.00001 -0.00001 -0.00001 2.14875 A28 2.10477 0.00000 0.00000 0.00001 0.00001 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02964 A30 1.92060 -0.00000 -0.00000 0.00000 -0.00000 1.92060 A31 1.93096 -0.00000 -0.00000 -0.00000 -0.00000 1.93095 A32 1.92121 -0.00000 0.00000 -0.00001 -0.00000 1.92120 A33 1.90065 0.00000 -0.00000 0.00000 0.00000 1.90065 A34 1.89732 0.00000 0.00000 0.00000 0.00001 1.89733 A35 1.89246 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000883 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-1.462309D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741942 -1.722878 2.571816 2 9 0 -3.563171 -1.079101 1.751171 3 9 0 -7.003510 -1.085793 -1.415011 4 8 0 -0.861068 0.261659 -1.267273 5 7 0 -2.107320 2.032378 0.712417 6 7 0 1.542963 -1.031357 0.240447 7 7 0 -1.803052 2.730095 -0.401388 8 7 0 -3.486318 3.731849 0.713531 9 7 0 8.624910 0.979432 -1.666743 10 6 0 -1.548495 -0.219766 -0.143603 11 6 0 -0.888615 -1.574756 0.260126 12 6 0 -1.410674 0.799429 1.010234 13 6 0 -3.027517 -0.455878 -0.472247 14 6 0 -0.801873 -2.523415 -0.936515 15 6 0 0.472837 -1.398093 0.874641 16 6 0 -3.961872 -0.871152 0.476185 17 6 0 -3.506089 -0.266442 -1.770047 18 6 0 2.642402 -0.977904 1.065751 19 6 0 -5.299049 -1.089447 0.191802 20 6 0 -4.839561 -0.473270 -2.106902 21 6 0 -3.113693 2.640411 1.359346 22 6 0 2.393886 -1.320254 2.371671 23 6 0 -5.716143 -0.881584 -1.114283 24 6 0 3.935367 -0.568191 0.499908 25 6 0 -2.659696 3.737412 -0.356326 26 6 0 5.118470 -0.610099 1.251136 27 6 0 3.993815 -0.121073 -0.827380 28 6 0 6.324471 -0.212779 0.699323 29 6 0 5.195483 0.277870 -1.389716 30 6 0 6.370402 0.235497 -0.628133 31 6 0 7.613486 0.645701 -1.201541 32 1 0 -1.537116 -2.017880 1.022866 33 1 0 -0.349824 1.024145 1.148784 34 1 0 -1.820121 0.405583 1.940623 35 1 0 -0.139222 -2.106997 -1.696458 36 1 0 -1.790248 -2.680353 -1.376120 37 1 0 -0.406855 -3.492095 -0.619560 38 1 0 -1.040526 1.219392 -1.328277 39 1 0 -2.795607 0.044787 -2.527631 40 1 0 -5.988113 -1.409969 0.963898 41 1 0 -5.199957 -0.323375 -3.118270 42 1 0 -3.530369 2.262239 2.282652 43 1 0 3.076467 -1.352638 3.208734 44 1 0 -2.678846 4.499924 -1.122752 45 1 0 5.104010 -0.963714 2.276997 46 1 0 3.078012 -0.091277 -1.407258 47 1 0 7.235339 -0.249764 1.287314 48 1 0 5.231856 0.624309 -2.417166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429661 0.000000 3 F 8.734569 4.675541 0.000000 4 O 4.609407 4.267318 6.290234 0.000000 5 N 5.067307 3.588845 6.182363 2.933899 0.000000 6 N 2.560297 5.325144 8.705498 3.118408 4.788923 7 N 5.928398 4.716089 6.529410 2.780336 1.349055 8 N 7.147408 4.922179 6.333325 4.780977 2.188570 9 N 9.349281 12.824547 15.766294 9.521478 11.043091 10 C 3.857324 2.896125 5.667774 1.402484 2.473298 11 C 2.832767 3.101957 6.359018 2.388750 3.834217 12 C 3.665286 2.951457 6.380885 2.403811 1.447126 13 C 5.008036 2.370426 4.134503 2.416698 2.905444 14 C 3.915687 4.115150 6.384044 2.805270 5.017810 15 C 1.748801 4.142393 7.825331 3.020244 4.295539 16 C 5.219480 1.351959 3.588071 3.733349 3.453354 17 C 6.246499 3.614229 3.609617 2.743686 3.661114 18 C 2.536724 6.244131 9.960393 4.387917 5.634403 19 C 6.523747 2.333455 2.342445 4.863133 4.494882 20 C 7.389526 4.108640 2.352992 4.132010 4.657463 21 C 5.947629 3.767005 6.059070 4.199037 1.342017 22 C 1.712041 5.994139 10.134347 5.132163 5.852702 23 C 7.483446 3.589586 1.337704 4.990207 4.985139 24 C 3.977948 7.619367 11.117277 5.178549 6.581959 25 C 7.068233 5.334473 6.576689 4.018177 2.086737 26 C 4.704941 8.708667 12.420830 6.546543 7.712649 27 C 4.969406 8.042063 11.055186 4.889773 6.650728 28 C 6.078755 9.981100 13.522856 7.464889 8.725595 29 C 6.287349 9.403220 12.275000 6.057810 7.799243 30 C 6.764205 10.298792 13.462039 7.259706 8.769129 31 C 8.189415 11.688075 14.720741 8.483506 10.004008 32 H 2.771349 2.348751 6.057516 3.301224 4.101963 33 H 3.280717 3.887430 7.436156 2.584587 2.072617 34 H 3.390120 2.297477 6.352323 3.351283 2.058503 35 H 4.375175 4.966501 6.945539 2.513124 5.177886 36 H 4.786956 3.935379 5.451810 3.087177 5.164528 37 H 3.825538 4.626579 7.066745 3.836210 5.931740 38 H 5.200468 4.596717 6.393636 0.976309 2.442013 39 H 6.453158 4.490036 4.496952 2.319047 3.862923 40 H 6.926539 2.570918 2.606786 5.836014 5.193606 41 H 8.345169 5.192461 2.595222 4.753358 5.457851 42 H 5.849564 3.383504 6.078219 4.871289 2.131559 43 H 2.448010 6.803242 11.093068 6.176146 6.675446 44 H 8.004678 6.337742 7.070245 4.613902 3.127822 45 H 4.437442 8.683883 12.658510 7.045960 7.964155 46 H 4.894117 7.420025 10.130459 3.957336 5.990876 47 H 6.781166 10.840238 14.517104 8.505249 9.634519 48 H 7.110454 9.880745 12.394876 6.211078 8.101880 6 7 8 9 10 6 N 0.000000 7 N 5.075065 0.000000 8 N 6.943025 2.253872 0.000000 9 N 7.604908 10.649335 12.646080 0.000000 10 C 3.219206 2.972024 4.483870 10.356457 0.000000 11 C 2.491634 4.450341 5.925681 10.037124 1.560268 12 C 3.559258 2.423656 3.604916 10.388049 1.545669 13 C 4.661373 3.413906 4.376485 11.801101 1.533382 14 C 3.018233 5.374764 7.004086 10.083025 2.548127 15 C 1.296868 4.883631 6.482065 8.863834 2.551678 16 C 5.512209 4.289478 4.633585 12.901313 2.575428 17 C 5.488179 3.708476 4.706897 12.195246 2.545520 18 C 1.375773 5.971918 7.737379 6.862076 4.427294 19 C 6.842431 5.211791 5.177170 14.198982 3.864647 20 C 6.823350 4.731882 5.241100 13.549762 3.840562 21 C 6.034754 2.196817 1.321803 12.235639 3.590169 22 C 2.312931 6.458287 7.927797 7.773224 4.804170 23 C 7.385956 5.372590 5.440293 14.471848 4.330071 24 C 2.450600 6.679856 8.580057 5.392711 5.532472 25 C 6.384327 1.323086 1.352009 11.690422 4.115734 26 C 3.739413 7.860992 9.653181 4.830709 6.822469 27 C 2.824101 6.474125 8.554052 4.833496 5.585203 28 C 4.872726 8.713708 10.574113 3.508797 7.917965 29 C 4.208611 7.481289 9.577436 3.511396 6.876167 30 C 5.065917 8.548671 10.544167 2.591324 7.946758 31 C 6.460891 9.677610 11.678932 1.162225 9.263378 32 H 3.327505 4.964120 6.079018 10.930903 2.143361 33 H 2.938163 2.724916 4.166377 9.406117 2.157404 34 H 4.033079 3.299797 3.917399 11.065309 2.192907 35 H 2.781788 5.276646 7.148651 9.291767 2.821179 36 H 4.054969 5.497564 6.954109 11.043279 2.762613 37 H 3.255247 6.380643 7.965274 10.132320 3.498287 38 H 3.768445 1.929454 4.057502 9.674336 1.932010 39 H 5.257711 3.566084 4.957484 11.490992 2.703491 40 H 7.575211 6.043084 5.723631 15.038947 4.727933 41 H 7.566319 5.314517 5.836446 13.961776 4.710897 42 H 6.384126 3.225924 2.150311 12.845004 3.996859 43 H 3.356425 7.315148 8.668805 7.745582 5.823388 44 H 7.090630 2.102302 2.147995 11.851780 4.950949 45 H 4.102825 8.278012 9.913953 5.632552 7.118188 46 H 2.440299 5.726840 7.886980 5.655248 4.797697 47 H 5.840374 9.665598 11.451479 3.488307 8.899672 48 H 4.838602 7.614961 9.770600 3.493145 7.201022 11 12 13 14 15 11 C 0.000000 12 C 2.544005 0.000000 13 C 2.522531 2.527395 0.000000 14 C 1.529518 3.898944 3.073068 0.000000 15 C 1.504125 2.897430 3.867087 2.484255 0.000000 16 C 3.160166 3.095910 1.394631 3.835530 4.483646 17 C 3.561525 3.640990 1.396139 3.619598 4.909875 18 C 3.670606 4.425994 5.897960 4.273254 2.218128 19 C 4.437581 4.399675 2.449944 4.853242 5.820327 20 C 4.735616 4.805576 2.440471 4.677160 6.161694 21 C 4.891512 2.532068 3.598494 6.105783 5.422882 22 C 3.911293 4.563030 6.182769 4.754426 2.436716 23 C 5.067002 5.086889 2.796810 5.184329 6.521202 24 C 4.933708 5.541748 7.031320 5.322373 3.580262 25 C 5.633459 3.472648 4.210986 6.556377 6.140150 26 C 6.164231 6.683901 8.327722 6.595230 4.727006 27 C 5.209029 5.782098 7.038275 5.364865 4.113993 28 C 7.353672 7.807285 9.428221 7.668102 5.973050 29 C 6.570422 7.047914 8.306495 6.634822 5.499049 30 C 7.533880 7.971663 9.424605 7.690788 6.301445 31 C 8.908009 9.292527 10.722700 8.996210 7.712100 32 H 1.094844 2.820173 2.626121 2.152979 2.108558 33 H 2.798981 1.093205 3.462405 4.139806 2.572773 34 H 2.759260 1.090130 2.832289 4.230104 3.105997 35 H 2.161733 4.170142 3.545016 1.090882 2.736368 36 H 2.170850 4.236466 2.701132 1.093055 3.439720 37 H 2.163822 4.699049 4.013500 1.093087 2.718702 38 H 3.217665 2.404583 2.736321 3.770814 3.740902 39 H 3.745815 3.873502 2.128157 3.619708 4.933567 40 H 5.150468 5.082965 3.426066 5.634573 6.461577 41 H 5.618468 5.715234 3.426148 5.379905 7.019897 42 H 5.078583 2.872623 3.902625 6.380455 5.604121 43 H 4.946262 5.440517 7.184179 5.796148 3.496991 44 H 6.482207 4.455508 5.010459 7.272207 6.979204 45 H 6.352378 6.866912 8.598720 6.902085 4.858297 46 H 4.551375 5.175513 6.187461 4.603303 3.701590 47 H 8.295140 8.713846 10.414641 8.643591 6.871709 48 H 7.033061 7.476694 8.553757 6.964652 6.129793 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631397 6.808221 0.000000 19 C 1.384402 2.782246 7.990174 0.000000 20 C 2.756988 1.390825 8.142490 2.423807 0.000000 21 C 3.718932 4.289157 6.805221 4.477809 4.968752 22 C 6.647573 7.285195 1.372732 7.999147 8.549723 23 C 2.367945 2.385951 8.638698 1.386734 1.385788 24 C 7.903084 7.785822 1.469626 9.254247 9.154443 25 C 4.860823 4.329646 7.236625 5.528579 5.054321 26 C 9.117089 9.144872 2.510092 10.482208 10.509878 27 C 8.096595 7.560312 2.478794 9.398606 8.932511 28 C 10.309806 10.136103 3.778534 11.667577 11.514268 29 C 9.415890 8.726871 3.758258 10.700745 10.088641 30 C 10.449884 9.954948 4.270780 11.773014 11.329270 31 C 11.794258 11.171399 5.699858 13.102889 12.535954 32 H 2.737387 3.839890 4.307175 3.962928 4.804936 33 H 4.134178 4.488563 3.601182 5.466069 5.744517 34 H 2.891666 4.130761 4.753267 4.170903 5.125608 35 H 4.567312 3.837819 4.079471 5.587911 4.993066 36 H 3.379377 2.987684 5.339425 4.159453 3.834523 37 H 4.550620 4.618843 4.296440 5.510407 5.565462 38 H 4.020041 2.912365 4.911562 5.077046 4.231315 39 H 3.349930 1.084243 6.597745 3.866397 2.150150 40 H 2.152635 3.865560 8.641923 1.083363 3.409749 41 H 3.840967 2.165672 8.912746 3.399009 1.084076 42 H 3.642480 4.776943 7.076897 4.328242 5.335276 43 H 7.565506 8.324550 2.218382 8.906202 9.575634 44 H 5.749018 4.880734 7.944295 6.311464 5.510889 45 H 9.243469 9.539317 2.743508 10.610725 10.878130 46 H 7.329088 6.596415 2.663012 8.586530 7.957599 47 H 11.243735 11.168080 4.655571 12.610158 12.544874 48 H 9.753590 8.807037 4.626345 10.983790 10.135797 21 22 23 24 25 21 C 0.000000 22 C 6.858943 0.000000 23 C 5.029516 8.838376 0.000000 24 C 7.792497 2.538752 9.790581 0.000000 25 C 2.086398 7.652493 5.590303 7.922513 0.000000 26 C 8.851330 3.030392 11.093140 1.402082 9.054538 27 C 7.932480 3.772498 9.743920 1.401794 7.705777 28 C 9.882068 4.412794 12.194788 2.423614 9.870849 29 C 9.065393 4.954894 10.976510 2.423714 8.645239 30 C 9.984074 5.218416 12.147789 2.801390 9.689166 31 C 11.207559 6.623976 13.417124 4.230488 10.761567 32 H 4.929350 4.214111 4.829373 5.685345 6.023764 33 H 3.208680 3.810460 6.127859 4.617297 3.868162 34 H 2.646822 4.574076 5.115490 6.012448 4.133031 35 H 6.381481 4.856467 5.739565 4.877932 6.504295 36 H 6.127382 5.779515 4.326289 6.384621 6.556189 37 H 6.989325 4.637727 5.937007 5.353252 7.576961 38 H 3.679761 5.651072 5.130428 5.594392 3.147511 39 H 4.684767 7.266178 3.374203 7.405927 4.285851 40 H 4.982394 8.499869 2.161480 9.969921 6.270317 41 H 5.760692 9.423358 2.143364 9.828799 5.529128 42 H 1.081262 6.923798 5.118633 8.180875 3.146174 43 H 7.594917 1.080574 9.809198 2.948017 8.457058 44 H 3.131723 8.474555 6.179472 8.489206 1.081295 45 H 9.020113 2.735115 11.339455 2.163380 9.450402 46 H 7.311185 4.032211 8.834454 2.144712 6.977435 47 H 10.745267 5.075573 13.187409 3.407524 10.794018 48 H 9.379494 5.896470 11.127619 3.407677 8.730124 26 27 28 29 30 26 C 0.000000 27 C 2.413344 0.000000 28 C 1.384485 2.787686 0.000000 29 C 2.787207 1.385418 2.424755 0.000000 30 C 2.411228 2.411432 1.401856 1.400799 0.000000 31 C 3.717226 3.718865 2.451904 2.453049 1.429099 32 H 6.806671 6.132902 8.072646 7.511251 8.386437 33 H 5.708193 4.907540 6.802809 6.144211 6.995772 34 H 7.046350 6.460732 8.261814 7.766992 8.585575 35 H 6.210664 4.667032 7.148927 5.851560 7.000271 36 H 7.675860 6.348733 8.731842 7.586284 8.698153 37 H 6.506506 5.547330 7.602902 6.796467 7.734741 38 H 6.923413 5.233768 7.772095 6.306983 7.508668 39 H 8.794349 7.001044 9.677572 8.075066 9.362702 40 H 11.139052 10.222955 12.373479 11.552537 12.568810 41 H 11.209097 9.477054 12.140786 10.555310 11.848473 42 H 9.171519 8.483267 10.283507 9.672874 10.516920 43 H 2.924607 4.318391 4.259806 5.319260 5.300351 44 H 9.620074 8.121900 10.324206 8.938795 10.015931 45 H 1.085192 3.402901 2.131310 3.872297 3.388456 46 H 3.391122 1.084362 3.871943 2.149479 3.399066 47 H 2.147623 3.872463 1.084795 3.406743 2.156973 48 H 3.872088 2.148432 3.406909 1.084895 2.155945 31 32 33 34 35 31 C 0.000000 32 H 9.786530 0.000000 33 H 8.311532 3.267940 0.000000 34 H 9.946044 2.606826 1.780843 0.000000 35 H 8.241770 3.058884 4.236012 4.729359 0.000000 36 H 9.976138 2.501616 4.708850 4.530417 1.776863 37 H 9.043557 2.479589 4.850434 4.872756 1.774776 38 H 8.673932 4.031676 2.578958 3.457711 3.465944 39 H 10.510415 4.294697 4.522945 4.587706 3.518153 40 H 13.925459 4.492706 6.144053 4.649987 6.463193 41 H 12.992201 5.782453 6.599042 6.127567 5.551026 42 H 11.787209 4.886669 3.596442 2.547372 6.813473 43 H 6.635392 5.148370 4.651017 5.354999 5.913597 44 H 10.990602 6.956219 4.760804 5.185104 7.101424 45 H 4.581257 6.840224 5.913439 7.066237 6.677344 46 H 4.599563 5.560279 4.419002 5.953728 3.807540 47 H 2.671938 8.952772 7.692641 9.102617 8.169232 48 H 2.674016 8.039525 6.635587 8.292680 6.068603 36 37 38 39 40 36 H 0.000000 37 H 1.773439 0.000000 38 H 3.971446 4.806447 0.000000 39 H 3.124597 4.675083 2.428674 0.000000 40 H 4.971079 6.163848 6.053613 4.949665 0.000000 41 H 4.496281 6.265633 4.783835 2.503057 4.297205 42 H 6.390919 7.161810 4.508399 5.347504 4.611370 43 H 6.816791 5.600593 6.644505 8.327061 9.338586 44 H 7.239487 8.323911 3.672631 4.672854 7.087467 45 H 7.988925 6.719553 7.451126 9.300832 11.178487 46 H 5.514004 4.932578 4.322782 5.981066 9.463400 47 H 9.719201 8.517746 8.802822 10.735942 13.278191 48 H 7.830359 7.209108 6.393948 8.049113 11.893594 41 42 43 44 45 41 H 0.000000 42 H 6.216341 0.000000 43 H 10.468504 7.587835 0.000000 44 H 5.796750 4.162824 9.281049 0.000000 45 H 11.648634 9.217337 2.265022 10.098638 0.000000 46 H 8.456134 7.926233 4.785229 7.368954 4.294130 47 H 13.192845 11.099609 4.712154 11.254288 2.455964 48 H 10.498208 10.077087 6.340723 8.903657 4.957149 46 47 48 46 H 0.000000 47 H 4.956733 0.000000 48 H 2.484154 4.301292 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757770 0.0627634 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8185212864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000002 0.000003 0.000001 Rot= 1.000000 -0.000003 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2427 776. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3552 3039. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 5 cycles NFock= 5 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 0.000002023 -0.000005078 0.000001140 2 9 0.000000155 -0.000001465 -0.000000093 3 9 0.000004091 0.000000632 0.000001001 4 8 0.000000719 0.000000990 0.000001526 5 7 0.000004615 -0.000005343 -0.000002713 6 7 0.000000939 -0.000001558 -0.000004120 7 7 0.000002982 0.000001309 0.000005440 8 7 -0.000002143 0.000001173 0.000003547 9 7 0.000002510 0.000002243 -0.000001065 10 6 -0.000001033 0.000003063 -0.000002906 11 6 -0.000000545 -0.000002785 -0.000000450 12 6 -0.000002088 0.000000462 0.000003842 13 6 0.000001578 -0.000000220 0.000001849 14 6 0.000000863 0.000000286 -0.000001658 15 6 -0.000001269 0.000002568 0.000000611 16 6 -0.000003146 -0.000000310 -0.000001410 17 6 -0.000001504 -0.000000226 -0.000001579 18 6 -0.000000449 -0.000002724 -0.000000859 19 6 0.000005464 -0.000000557 0.000003469 20 6 0.000002489 0.000001500 0.000000449 21 6 -0.000002007 0.000003197 0.000001822 22 6 -0.000000902 0.000002348 -0.000000805 23 6 -0.000007075 -0.000000218 -0.000003612 24 6 0.000000202 0.000000197 0.000000850 25 6 -0.000003652 -0.000001986 0.000000930 26 6 0.000000152 -0.000001349 0.000001786 27 6 0.000000909 0.000001806 -0.000003849 28 6 0.000002443 -0.000000260 0.000001578 29 6 -0.000002180 0.000001165 -0.000001365 30 6 0.000001088 0.000001380 -0.000001345 31 6 -0.000005001 -0.000000822 0.000002623 32 1 -0.000000379 0.000000519 -0.000001628 33 1 -0.000000270 -0.000001366 -0.000000130 34 1 0.000001260 -0.000000351 -0.000000169 35 1 0.000000383 0.000000848 -0.000001308 36 1 0.000000741 0.000000922 -0.000000531 37 1 -0.000000090 0.000000932 -0.000001257 38 1 -0.000001999 -0.000000885 0.000000342 39 1 -0.000000054 0.000001362 0.000000215 40 1 -0.000001104 -0.000000873 -0.000000826 41 1 -0.000000510 0.000001243 -0.000000346 42 1 0.000001439 -0.000002067 0.000000630 43 1 -0.000000095 -0.000001364 -0.000000443 44 1 0.000000233 0.000000031 0.000002439 45 1 0.000000157 -0.000000325 -0.000001741 46 1 0.000000321 0.000000697 0.000000571 47 1 -0.000000086 -0.000000227 -0.000000589 48 1 -0.000000172 0.000001488 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007075 RMS 0.000001999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004259 RMS 0.000000979 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= -1.38D-09 DEPred=-1.46D-09 R= 9.44D-01 Trust test= 9.44D-01 RLast= 6.75D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00088 0.00291 0.00362 0.00503 0.00614 Eigenvalues --- 0.00777 0.00957 0.01257 0.01332 0.01506 Eigenvalues --- 0.01801 0.01868 0.01978 0.02055 0.02074 Eigenvalues --- 0.02135 0.02143 0.02171 0.02178 0.02182 Eigenvalues --- 0.02183 0.02203 0.02211 0.02216 0.02238 Eigenvalues --- 0.02246 0.02270 0.02277 0.02287 0.02363 Eigenvalues --- 0.02427 0.02472 0.02520 0.02860 0.03775 Eigenvalues --- 0.04045 0.04888 0.05003 0.05510 0.05625 Eigenvalues --- 0.05682 0.05711 0.05996 0.06322 0.06538 Eigenvalues --- 0.06851 0.08211 0.08370 0.09391 0.12742 Eigenvalues --- 0.14847 0.15636 0.15958 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16070 0.16120 0.16383 0.16786 0.17112 Eigenvalues --- 0.17936 0.19027 0.20855 0.22009 0.22311 Eigenvalues --- 0.22706 0.23116 0.23445 0.24069 0.24253 Eigenvalues --- 0.24546 0.24689 0.24820 0.24990 0.25009 Eigenvalues --- 0.25184 0.25496 0.25865 0.26369 0.27005 Eigenvalues --- 0.27842 0.28617 0.28922 0.29656 0.31398 Eigenvalues --- 0.32036 0.33368 0.33667 0.34443 0.34477 Eigenvalues --- 0.34525 0.34563 0.34770 0.35210 0.35296 Eigenvalues --- 0.35401 0.35407 0.35479 0.35492 0.35538 Eigenvalues --- 0.35610 0.35677 0.35835 0.35899 0.36044 Eigenvalues --- 0.36720 0.41472 0.41710 0.42406 0.42895 Eigenvalues --- 0.43533 0.44016 0.45308 0.45588 0.46443 Eigenvalues --- 0.46765 0.47297 0.47586 0.47623 0.48080 Eigenvalues --- 0.48397 0.48974 0.49159 0.50160 0.52473 Eigenvalues --- 0.53594 0.54248 0.56400 0.57898 0.61943 Eigenvalues --- 0.63866 0.67221 1.27421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.04610136D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11722 -0.11722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30475 0.00000 -0.00000 -0.00000 -0.00000 3.30475 R2 3.23529 -0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52789 -0.00000 0.00000 -0.00000 -0.00000 2.52789 R5 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84496 -0.00000 0.00000 -0.00000 -0.00000 1.84496 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73467 -0.00000 -0.00000 -0.00000 -0.00000 2.73467 R9 2.53604 0.00000 -0.00000 0.00000 0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59983 0.00000 -0.00000 -0.00000 -0.00000 2.59983 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49785 -0.00000 -0.00000 -0.00000 -0.00000 2.49785 R14 2.55493 0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 -0.00000 0.00000 0.00000 2.19629 R16 2.94848 0.00000 -0.00000 0.00000 0.00000 2.94848 R17 2.92089 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89037 -0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 0.00000 0.00000 2.84239 R21 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 R22 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R23 2.06005 -0.00000 0.00000 -0.00000 -0.00000 2.06005 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 -0.00000 0.00000 -0.00000 2.63832 R26 2.06147 0.00000 -0.00000 0.00000 0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61614 -0.00000 -0.00000 -0.00000 -0.00001 2.61614 R30 2.62828 -0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 -0.00000 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000433 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-7.685342D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741946 -1.722843 2.571807 2 9 0 -3.563163 -1.079048 1.751172 3 9 0 -7.003492 -1.085815 -1.415019 4 8 0 -0.861066 0.261721 -1.267270 5 7 0 -2.107353 2.032386 0.712460 6 7 0 1.542981 -1.031362 0.240429 7 7 0 -1.803140 2.730124 -0.401346 8 7 0 -3.486462 3.731771 0.713591 9 7 0 8.624970 0.979311 -1.666734 10 6 0 -1.548491 -0.219727 -0.143606 11 6 0 -0.888602 -1.574720 0.260105 12 6 0 -1.410669 0.799454 1.010247 13 6 0 -3.027511 -0.455848 -0.472252 14 6 0 -0.801839 -2.523362 -0.936548 15 6 0 0.472846 -1.398059 0.874633 16 6 0 -3.961866 -0.871116 0.476185 17 6 0 -3.506080 -0.266435 -1.770057 18 6 0 2.642414 -0.977892 1.065739 19 6 0 -5.299037 -1.089427 0.191799 20 6 0 -4.839549 -0.473277 -2.106914 21 6 0 -3.113747 2.640366 1.359409 22 6 0 2.393886 -1.320193 2.371671 23 6 0 -5.716130 -0.881585 -1.114293 24 6 0 3.935388 -0.568203 0.499898 25 6 0 -2.659866 3.737373 -0.356285 26 6 0 5.118478 -0.610077 1.251152 27 6 0 3.993859 -0.121147 -0.827413 28 6 0 6.324488 -0.212784 0.699343 29 6 0 5.195536 0.277769 -1.389744 30 6 0 6.370440 0.235430 -0.628136 31 6 0 7.613534 0.645605 -1.201539 32 1 0 -1.537107 -2.017855 1.022834 33 1 0 -0.349820 1.024190 1.148768 34 1 0 -1.820081 0.405588 1.940641 35 1 0 -0.139166 -2.106939 -1.696469 36 1 0 -1.790206 -2.680285 -1.376177 37 1 0 -0.406839 -3.492048 -0.619593 38 1 0 -1.040588 1.219441 -1.328292 39 1 0 -2.795597 0.044787 -2.527643 40 1 0 -5.988106 -1.409946 0.963892 41 1 0 -5.199943 -0.323401 -3.118287 42 1 0 -3.530376 2.262175 2.282728 43 1 0 3.076461 -1.352555 3.208740 44 1 0 -2.679075 4.499877 -1.122717 45 1 0 5.103997 -0.963641 2.277029 46 1 0 3.078066 -0.091377 -1.407306 47 1 0 7.235346 -0.249742 1.287351 48 1 0 5.231929 0.624161 -2.417210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429660 0.000000 3 F 8.734552 4.675540 0.000000 4 O 4.609409 4.267316 6.290237 0.000000 5 N 5.067289 3.588777 6.182355 2.933908 0.000000 6 N 2.560298 5.325160 8.705496 3.118438 4.788977 7 N 5.928407 4.716016 6.529363 2.780349 1.349055 8 N 7.147392 4.922035 6.333215 4.780979 2.188573 9 N 9.349274 12.824567 15.766322 9.521522 11.043201 10 C 3.857321 2.896122 5.667772 1.402485 2.473294 11 C 2.832771 3.101975 6.359005 2.388755 3.834213 12 C 3.665270 2.951435 6.380895 2.403810 1.447123 13 C 5.008031 2.370426 4.134500 2.416701 2.905432 14 C 3.915694 4.115191 6.384040 2.805276 5.017811 15 C 1.748799 4.142398 7.825320 3.020255 4.295541 16 C 5.219475 1.351958 3.588068 3.733352 3.453313 17 C 6.246489 3.614229 3.609616 2.743692 3.661134 18 C 2.536724 6.244136 9.960386 4.387931 5.634435 19 C 6.523736 2.333454 2.342444 4.863134 4.494847 20 C 7.389515 4.108643 2.352992 4.132016 4.657479 21 C 5.947593 3.766894 6.059041 4.199043 1.342018 22 C 1.712042 5.994131 10.134331 5.132159 5.852685 23 C 7.483435 3.589589 1.337702 4.990211 4.985131 24 C 3.977948 7.619379 11.117281 5.178574 6.582018 25 C 7.068239 5.334344 6.576560 4.018175 2.086736 26 C 4.704934 8.708665 12.420827 6.546558 7.712680 27 C 4.969412 8.042093 11.055206 4.889822 6.650842 28 C 6.078747 9.981103 13.522861 7.464912 8.725646 29 C 6.287352 9.403251 12.275027 6.057861 7.799367 30 C 6.764200 10.298808 13.462055 7.259743 8.769220 31 C 8.189408 11.688092 14.720762 8.483545 10.004109 32 H 2.771360 2.348774 6.057490 3.301223 4.101946 33 H 3.280729 3.887425 7.436160 2.584564 2.072618 34 H 3.390070 2.297472 6.352360 3.351284 2.058501 35 H 4.375165 4.966543 6.945565 2.513146 5.177906 36 H 4.786968 3.935436 5.451807 3.087161 5.164518 37 H 3.825550 4.626607 7.066717 3.836221 5.931736 38 H 5.200503 4.596688 6.393586 0.976309 2.442035 39 H 6.453148 4.490036 4.496952 2.319054 3.862965 40 H 6.926536 2.570924 2.606777 5.836017 5.193565 41 H 8.345157 5.192463 2.595224 4.753366 5.457881 42 H 5.849502 3.383400 6.078232 4.871295 2.131558 43 H 2.448010 6.803229 11.093049 6.176137 6.675415 44 H 8.004694 6.337606 7.070076 4.613894 3.127820 45 H 4.437428 8.683865 12.658492 7.045959 7.964146 46 H 4.894126 7.420068 10.130487 3.957404 5.991022 47 H 6.781157 10.840235 14.517104 8.505267 9.634554 48 H 7.110461 9.880788 12.394915 6.211144 8.102036 6 7 8 9 10 6 N 0.000000 7 N 5.075152 0.000000 8 N 6.943098 2.253875 0.000000 9 N 7.604909 10.649508 12.646294 0.000000 10 C 3.219228 2.972019 4.483843 10.356491 0.000000 11 C 2.491630 4.450346 5.925653 10.037123 1.560270 12 C 3.559291 2.423657 3.604914 10.388100 1.545671 13 C 4.661386 3.413873 4.376415 11.801134 1.533383 14 C 3.018198 5.374771 7.004059 10.082986 2.548133 15 C 1.296870 4.883659 6.482068 8.863834 2.551682 16 C 5.512223 4.289416 4.633459 12.901342 2.575428 17 C 5.488185 3.708469 4.706861 12.195283 2.545522 18 C 1.375772 5.971990 7.737444 6.862072 4.427302 19 C 6.842437 5.211726 5.177030 14.199006 3.864644 20 C 6.823354 4.731862 5.241042 13.549798 3.840564 21 C 6.034800 2.196817 1.321803 12.235772 3.590155 22 C 2.312932 6.458306 7.927803 7.773212 4.804163 23 C 7.385960 5.372544 5.440187 14.471879 4.330071 24 C 2.450603 6.679963 8.580169 5.392705 5.532492 25 C 6.384420 1.323087 1.352009 11.690667 4.115704 26 C 3.739414 7.861074 9.653269 4.830704 6.822477 27 C 2.824107 6.474293 8.554231 4.833493 5.585244 28 C 4.872729 8.713814 10.574236 3.508793 7.917980 29 C 4.208616 7.481473 9.577643 3.511396 6.876210 30 C 5.065918 8.548821 10.544342 2.591322 7.946786 31 C 6.460890 9.677772 11.679129 1.162226 9.263407 32 H 3.327502 4.964108 6.078965 10.930901 2.143357 33 H 2.938209 2.724922 4.166401 9.406164 2.157399 34 H 4.033080 3.299797 3.917393 11.065325 2.192913 35 H 2.781736 5.276678 7.148658 9.291712 2.821196 36 H 4.054935 5.497544 6.954054 11.043231 2.762608 37 H 3.255214 6.380652 7.965238 10.132281 3.498289 38 H 3.768531 1.929476 4.057510 9.674462 1.932007 39 H 5.257716 3.566111 4.957493 11.491033 2.703493 40 H 7.575223 6.043013 5.723472 15.038974 4.727934 41 H 7.566320 5.314514 5.836413 13.961814 4.710900 42 H 6.384146 3.225922 2.150310 12.845093 3.996849 43 H 3.356426 7.315155 8.668800 7.745566 5.823375 44 H 7.090735 2.102300 2.147996 11.852079 4.950913 45 H 4.102824 8.278051 9.913991 5.632547 7.118179 46 H 2.440305 5.727041 7.887185 5.655247 4.797753 47 H 5.840376 9.665688 11.451585 3.488301 8.899681 48 H 4.838609 7.615181 9.770849 3.493147 7.201077 11 12 13 14 15 11 C 0.000000 12 C 2.544006 0.000000 13 C 2.522529 2.527402 0.000000 14 C 1.529519 3.898947 3.073077 0.000000 15 C 1.504126 2.897427 3.867087 2.484252 0.000000 16 C 3.160174 3.095905 1.394633 3.835557 4.483648 17 C 3.561511 3.641010 1.396139 3.619582 4.909868 18 C 3.670602 4.426005 5.897965 4.273231 2.218127 19 C 4.437579 4.399674 2.449942 4.853259 5.820322 20 C 4.735603 4.805596 2.440472 4.677147 6.161687 21 C 4.891491 2.532064 3.598466 6.105770 5.422871 22 C 3.911294 4.563006 6.182761 4.754428 2.436715 23 C 5.066995 5.086900 2.796810 5.184331 6.521196 24 C 4.933707 5.541775 7.031335 5.322344 3.580264 25 C 5.633439 3.472646 4.210903 6.556353 6.140171 26 C 6.164229 6.683904 8.327727 6.595213 4.727005 27 C 5.209030 5.782164 7.038309 5.364818 4.114000 28 C 7.353671 7.807301 9.428234 7.668080 5.973049 29 C 6.570423 7.047983 8.306533 6.634774 5.499055 30 C 7.533878 7.971705 9.424630 7.690751 6.301446 31 C 8.908006 9.292573 10.722728 8.996170 7.712100 32 H 1.094844 2.820172 2.626110 2.152983 2.108559 33 H 2.798989 1.093204 3.462405 4.139806 2.572784 34 H 2.759252 1.090130 2.832316 4.230104 3.105967 35 H 2.161734 4.170150 3.545045 1.090882 2.736354 36 H 2.170848 4.236466 2.701134 1.093054 3.439717 37 H 2.163819 4.699047 4.013496 1.093087 2.718704 38 H 3.217677 2.404603 2.736285 3.770814 3.740945 39 H 3.745794 3.873527 2.128157 3.619675 4.933559 40 H 5.150476 5.082964 3.426068 5.634602 6.461580 41 H 5.618450 5.715259 3.426149 5.379882 7.019888 42 H 5.078557 2.872616 3.902619 6.380440 5.604090 43 H 4.946264 5.440483 7.184167 5.796155 3.496990 44 H 6.482185 4.455505 5.010361 7.272177 6.979231 45 H 6.352373 6.866885 8.598710 6.902080 4.858291 46 H 4.551376 5.175605 6.187506 4.603241 3.701599 47 H 8.295139 8.713850 10.414649 8.643577 6.871708 48 H 7.033064 7.476784 8.553807 6.964597 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370440 0.000000 18 C 6.631401 6.808221 0.000000 19 C 1.384399 2.782246 7.990172 0.000000 20 C 2.756991 1.390826 8.142489 2.423809 0.000000 21 C 3.718857 4.289169 6.805249 4.477740 4.968758 22 C 6.647565 7.285185 1.372732 7.999135 8.549712 23 C 2.367947 2.385951 8.638696 1.386738 1.385787 24 C 7.903097 7.785834 1.469628 9.254254 9.154453 25 C 4.860698 4.329585 7.236715 5.528437 5.054235 26 C 9.117091 9.144878 2.510091 10.482205 10.509882 27 C 8.096628 7.560342 2.478798 9.398632 8.932537 28 C 10.309815 10.136118 3.778533 11.667581 11.514281 29 C 9.415925 8.726907 3.758260 10.700774 10.088674 30 C 10.449905 9.954974 4.270778 11.773030 11.329294 31 C 11.794282 11.171430 5.699853 13.102909 12.535983 32 H 2.737387 3.839865 4.307175 3.962917 4.804910 33 H 4.134178 4.488567 3.601207 5.466069 5.744522 34 H 2.891686 4.130797 4.753244 4.170929 5.125650 35 H 4.567353 3.837835 4.079427 5.587947 4.993087 36 H 3.379415 2.987647 5.339401 4.159480 3.834495 37 H 4.550630 4.618814 4.296425 5.510404 5.565431 38 H 4.020004 2.912324 4.911635 5.077000 4.231270 39 H 3.349933 1.084243 6.597744 3.866396 2.150150 40 H 2.152637 3.865560 8.641928 1.083364 3.409748 41 H 3.840970 2.165673 8.912742 3.399012 1.084076 42 H 3.642430 4.776979 7.076894 4.328208 5.335315 43 H 7.565493 8.324537 2.218383 8.906185 9.575621 44 H 5.748879 4.880647 7.944403 6.311296 5.510767 45 H 9.243455 9.539309 2.743505 10.610708 10.878121 46 H 7.329132 6.596454 2.663016 8.586565 7.957633 47 H 11.243738 11.168091 4.655571 12.610157 12.544883 48 H 9.753638 8.807086 4.626348 10.983831 10.135843 21 22 23 24 25 21 C 0.000000 22 C 6.858916 0.000000 23 C 5.029487 8.838365 0.000000 24 C 7.792560 2.538750 9.790589 0.000000 25 C 2.086394 7.652524 5.590179 7.922652 0.000000 26 C 8.851363 3.030383 11.093141 1.402083 9.054656 27 C 7.932604 3.772501 9.743945 1.401796 7.705984 28 C 9.882127 4.412784 12.194797 2.423613 9.871003 29 C 9.065534 4.954893 10.976540 2.423714 8.645475 30 C 9.984181 5.218408 12.147809 2.801386 9.689372 31 C 11.207680 6.623965 13.417149 4.230481 10.761795 32 H 4.929310 4.214120 4.829353 5.685346 6.023720 33 H 3.208689 3.810453 6.127863 4.617333 3.868185 34 H 2.646816 4.574017 5.115529 6.012441 4.133026 35 H 6.381491 4.856448 5.739595 4.877882 6.504306 36 H 6.127358 5.779519 4.326290 6.384589 6.556128 37 H 6.989299 4.637745 5.936988 5.353230 7.576938 38 H 3.679776 5.651114 5.130380 5.594488 3.147513 39 H 4.684808 7.266167 3.374202 7.405938 4.285838 40 H 4.982309 8.499865 2.161478 9.969933 6.270163 41 H 5.760719 9.423347 2.143364 9.828808 5.529062 42 H 1.081261 6.923739 5.118643 8.180902 3.146170 43 H 7.594875 1.080574 9.809184 2.948014 8.457081 44 H 3.131720 8.474603 6.179313 8.489372 1.081295 45 H 9.020100 2.735102 11.339442 2.163380 9.450473 46 H 7.311339 4.032215 8.834488 2.144713 6.977667 47 H 10.745308 5.075564 13.187413 3.407524 10.794158 48 H 9.379672 5.896472 11.127662 3.407678 8.730402 26 27 28 29 30 26 C 0.000000 27 C 2.413349 0.000000 28 C 1.384484 2.787690 0.000000 29 C 2.787211 1.385416 2.424760 0.000000 30 C 2.411227 2.411431 1.401858 1.400800 0.000000 31 C 3.717222 3.718861 2.451902 2.453047 1.429097 32 H 6.806672 6.132904 8.072646 7.511252 8.386436 33 H 5.708204 4.907610 6.802829 6.144279 6.995816 34 H 7.046316 6.460765 8.261793 7.767026 8.585582 35 H 6.210627 4.666961 7.148886 5.851492 7.000215 36 H 7.675840 6.348680 8.731815 7.586228 8.698109 37 H 6.506502 5.547279 7.602890 6.796415 7.734706 38 H 6.923494 5.233901 7.772189 6.307121 7.508785 39 H 8.794357 7.001073 9.677589 8.075104 9.362730 40 H 11.139054 10.222984 12.373486 11.552569 12.568830 41 H 11.209102 9.477077 12.140800 10.555342 11.848498 42 H 9.171513 8.483355 10.283525 9.672976 10.516986 43 H 2.924594 4.318393 4.259792 5.319257 5.300340 44 H 9.620225 8.122137 10.324400 8.939072 10.016180 45 H 1.085192 3.402906 2.131310 3.872300 3.388456 46 H 3.391125 1.084361 3.871946 2.149478 3.399064 47 H 2.147623 3.872467 1.084795 3.406748 2.156975 48 H 3.872092 2.148431 3.406915 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786526 0.000000 33 H 8.311575 3.267958 0.000000 34 H 9.946055 2.606822 1.780842 0.000000 35 H 8.241712 3.058886 4.236003 4.729359 0.000000 36 H 9.976090 2.501625 4.708842 4.530429 1.776863 37 H 9.043518 2.479581 4.850440 4.872743 1.774778 38 H 8.674053 4.031676 2.578975 3.457730 3.465966 39 H 10.510449 4.294669 4.522948 4.587742 3.518153 40 H 13.925480 4.492707 6.144060 4.650014 6.463236 41 H 12.992232 5.782423 6.599049 6.127613 5.551039 42 H 11.787287 4.886626 3.596443 2.547361 6.813477 43 H 6.635377 5.148380 4.651000 5.354930 5.913579 44 H 10.990879 6.956171 4.760827 5.185098 7.101433 45 H 4.581254 6.840222 5.913423 7.066173 6.677318 46 H 4.599560 5.560281 4.419096 5.953787 3.807452 47 H 2.671936 8.952772 7.692649 9.102583 8.169198 48 H 2.674016 8.039528 6.635673 8.292737 6.068528 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971408 4.806457 0.000000 39 H 3.124532 4.675043 2.428643 0.000000 40 H 4.971122 6.163856 6.053571 4.949665 0.000000 41 H 4.496237 6.265591 4.783792 2.503058 4.297204 42 H 6.390907 7.161777 4.508415 5.347559 4.611317 43 H 6.816801 5.600620 6.644541 8.327047 9.338577 44 H 7.239410 8.323885 3.672623 4.672817 7.087287 45 H 7.988918 6.719567 7.451183 9.300827 11.178473 46 H 5.513935 4.932506 4.322939 5.981104 9.463439 47 H 9.719182 8.517745 8.802907 10.735955 13.278192 48 H 7.830292 7.209043 6.394104 8.049163 11.893638 41 42 43 44 45 41 H 0.000000 42 H 6.216399 0.000000 43 H 10.468490 7.587758 0.000000 44 H 5.796644 4.162821 9.281093 0.000000 45 H 11.648627 9.217283 2.265003 10.098739 0.000000 46 H 8.456164 7.926353 4.785233 7.369211 4.294132 47 H 13.192857 11.099607 4.712139 11.254468 2.455966 48 H 10.498253 10.077226 6.340722 8.903981 4.957153 46 47 48 46 H 0.000000 47 H 4.956736 0.000000 48 H 2.484155 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757813 0.0627627 0.0597914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8185919981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000001 -0.000002 0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1633 1438. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1622 759. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001372 -0.000000863 0.000002084 2 9 0.000000149 -0.000001501 0.000000442 3 9 0.000002531 0.000000661 0.000000404 4 8 -0.000000393 0.000000445 0.000002101 5 7 0.000004686 -0.000001699 -0.000000109 6 7 -0.000000675 0.000000774 -0.000002197 7 7 -0.000001739 -0.000001135 0.000002419 8 7 -0.000001201 0.000000297 0.000002881 9 7 0.000001501 0.000001997 -0.000000704 10 6 -0.000000556 0.000002454 -0.000002782 11 6 0.000000247 -0.000002275 -0.000000930 12 6 -0.000000679 0.000000142 0.000002823 13 6 0.000001339 -0.000000418 0.000002810 14 6 0.000000279 0.000001349 -0.000000747 15 6 -0.000000173 -0.000001176 -0.000002552 16 6 -0.000000965 -0.000000028 -0.000002876 17 6 -0.000001181 0.000000113 -0.000001093 18 6 0.000001296 -0.000000864 -0.000000169 19 6 0.000002155 -0.000000505 0.000001007 20 6 0.000002165 0.000001324 -0.000000000 21 6 -0.000003187 0.000001020 0.000000809 22 6 -0.000000802 -0.000001078 -0.000001668 23 6 -0.000004590 -0.000000640 -0.000000709 24 6 -0.000000555 0.000000294 -0.000000134 25 6 0.000000446 0.000000506 0.000001849 26 6 -0.000000834 -0.000001092 0.000000613 27 6 0.000000487 0.000000730 -0.000000588 28 6 0.000002384 0.000000609 -0.000000672 29 6 -0.000000953 0.000001228 -0.000001057 30 6 0.000000293 0.000000716 0.000000162 31 6 -0.000002594 -0.000000146 0.000001615 32 1 -0.000000570 0.000000063 -0.000001362 33 1 0.000000073 -0.000001221 0.000000171 34 1 0.000001067 -0.000000573 0.000000042 35 1 0.000000214 0.000000731 -0.000001199 36 1 0.000000247 0.000000687 -0.000000971 37 1 0.000000259 0.000000462 -0.000001466 38 1 -0.000001184 -0.000000775 0.000000941 39 1 -0.000000112 0.000001339 0.000000069 40 1 -0.000000427 -0.000000742 -0.000000725 41 1 -0.000000307 0.000001239 0.000000002 42 1 0.000000907 -0.000002479 0.000001038 43 1 -0.000000159 -0.000001646 -0.000000672 44 1 -0.000000101 0.000000254 0.000002543 45 1 0.000000171 -0.000000560 -0.000001384 46 1 -0.000000179 0.000000752 0.000000230 47 1 -0.000000181 -0.000000193 -0.000000765 48 1 0.000000027 0.000001425 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004686 RMS 0.000001350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002875 RMS 0.000000612 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= -6.38D-10 DEPred=-7.69D-10 R= 8.30D-01 Trust test= 8.30D-01 RLast= 2.67D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00113 0.00284 0.00362 0.00480 0.00546 Eigenvalues --- 0.00772 0.00962 0.01238 0.01350 0.01507 Eigenvalues --- 0.01800 0.01867 0.01955 0.02055 0.02074 Eigenvalues --- 0.02135 0.02142 0.02170 0.02172 0.02181 Eigenvalues --- 0.02182 0.02200 0.02211 0.02216 0.02238 Eigenvalues --- 0.02246 0.02269 0.02276 0.02289 0.02349 Eigenvalues --- 0.02437 0.02480 0.02522 0.02868 0.03899 Eigenvalues --- 0.04875 0.04927 0.05160 0.05517 0.05630 Eigenvalues --- 0.05709 0.05755 0.05968 0.06293 0.06548 Eigenvalues --- 0.06914 0.08144 0.08381 0.09382 0.12680 Eigenvalues --- 0.14786 0.15701 0.15952 0.15960 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16016 0.16102 0.16293 0.16743 0.17121 Eigenvalues --- 0.17861 0.18951 0.20301 0.22013 0.22347 Eigenvalues --- 0.22704 0.23297 0.23412 0.24018 0.24178 Eigenvalues --- 0.24430 0.24626 0.24775 0.25000 0.25004 Eigenvalues --- 0.25095 0.25488 0.25862 0.26171 0.26879 Eigenvalues --- 0.27927 0.28868 0.28921 0.29677 0.31362 Eigenvalues --- 0.32128 0.33310 0.33588 0.34439 0.34472 Eigenvalues --- 0.34511 0.34615 0.34770 0.35079 0.35265 Eigenvalues --- 0.35391 0.35405 0.35443 0.35484 0.35527 Eigenvalues --- 0.35564 0.35626 0.35866 0.35897 0.36184 Eigenvalues --- 0.36320 0.41180 0.41688 0.42410 0.42931 Eigenvalues --- 0.43230 0.44373 0.45309 0.45588 0.46581 Eigenvalues --- 0.46757 0.47288 0.47613 0.47626 0.47745 Eigenvalues --- 0.48314 0.48880 0.49464 0.51207 0.52348 Eigenvalues --- 0.53535 0.54956 0.56559 0.57157 0.61131 Eigenvalues --- 0.63667 0.65405 1.26725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.04940256D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12681196D-03 Quartic linear search produced a step of 1.12552. Iteration 1 RMS(Cart)= 0.00028543 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30475 0.00000 -0.00000 -0.00001 -0.00001 3.30474 R2 3.23529 -0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52789 -0.00000 -0.00001 -0.00000 -0.00001 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84496 -0.00000 -0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.73467 -0.00000 -0.00001 -0.00000 -0.00001 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00001 2.45074 R11 2.59983 0.00000 -0.00000 -0.00000 -0.00000 2.59983 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50028 R13 2.49785 0.00000 -0.00000 0.00000 0.00000 2.49785 R14 2.55493 0.00000 -0.00000 -0.00000 -0.00000 2.55492 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94848 0.00000 0.00000 -0.00000 0.00000 2.94848 R17 2.92090 0.00000 0.00000 0.00001 0.00001 2.92091 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84239 -0.00000 0.00000 0.00000 0.00000 2.84239 R21 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R23 2.06005 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 0.00000 0.00000 0.00001 2.63548 R25 2.63832 0.00000 -0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61614 -0.00000 -0.00001 -0.00000 -0.00001 2.61612 R30 2.62828 -0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 -0.00000 0.00000 0.00000 0.00001 2.77720 R34 2.62055 0.00000 0.00001 0.00000 0.00001 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 0.00000 -0.00000 -0.00000 -0.00000 2.61875 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 0.00000 0.00000 2.64956 R41 2.64901 0.00000 0.00001 -0.00000 0.00000 2.64902 R42 2.04335 -0.00000 -0.00000 0.00000 -0.00000 2.04335 R43 2.61630 0.00000 -0.00000 0.00000 -0.00000 2.61630 R44 2.05072 -0.00000 -0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R46 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R47 2.64913 -0.00000 0.00000 -0.00000 0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 0.00000 0.00000 -0.00000 0.00000 2.64713 R50 2.05016 -0.00000 0.00000 -0.00000 0.00000 2.05016 R51 2.70060 -0.00000 -0.00001 -0.00000 -0.00001 2.70059 A1 1.56215 -0.00000 -0.00000 0.00000 0.00000 1.56215 A2 1.87203 -0.00000 -0.00001 -0.00003 -0.00003 1.87199 A3 2.09669 0.00000 0.00001 0.00001 0.00001 2.09670 A4 1.91007 -0.00000 -0.00000 -0.00001 -0.00001 1.91006 A5 2.27550 -0.00000 -0.00001 -0.00001 -0.00001 2.27549 A6 1.95741 -0.00000 -0.00000 -0.00000 -0.00000 1.95740 A7 1.79221 0.00000 -0.00000 0.00001 0.00000 1.79221 A8 1.79021 -0.00000 -0.00000 0.00000 -0.00000 1.79021 A9 1.87352 0.00000 0.00000 -0.00001 -0.00000 1.87352 A10 1.90502 -0.00000 -0.00000 -0.00002 -0.00002 1.90500 A11 1.93255 -0.00000 0.00000 -0.00001 -0.00001 1.93254 A12 1.91959 -0.00000 -0.00000 0.00001 0.00001 1.91959 A13 1.90675 -0.00000 -0.00000 -0.00000 -0.00000 1.90674 A14 1.92574 0.00000 0.00001 0.00003 0.00003 1.92577 A15 1.93926 0.00000 0.00000 -0.00000 0.00000 1.93926 A16 1.96766 -0.00000 0.00000 -0.00000 -0.00000 1.96766 A17 1.85588 -0.00000 -0.00001 -0.00000 -0.00001 1.85587 A18 1.91893 -0.00000 -0.00001 -0.00000 -0.00001 1.91892 A19 1.90457 0.00000 0.00000 0.00000 0.00001 1.90458 A20 1.87449 0.00000 0.00000 0.00001 0.00001 1.87450 A21 1.94469 -0.00000 -0.00000 -0.00000 -0.00001 1.94468 A22 1.89453 0.00000 0.00000 -0.00000 0.00000 1.89453 A23 1.87826 0.00000 0.00000 0.00001 0.00001 1.87827 A24 1.89301 -0.00000 -0.00001 -0.00002 -0.00003 1.89299 A25 1.94486 0.00000 0.00001 0.00001 0.00002 1.94488 A26 1.90771 -0.00000 0.00000 -0.00000 0.00000 1.90771 A27 2.14875 0.00000 -0.00000 0.00001 0.00000 2.14875 A28 2.10478 -0.00000 0.00000 -0.00001 -0.00000 2.10478 A29 2.02964 -0.00000 0.00000 -0.00000 0.00000 2.02964 A30 1.92060 0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 -0.00000 -0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 -0.00000 -0.00000 -0.00000 -0.00001 1.92119 A33 1.90065 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 -0.00000 0.00000 0.00000 0.00001 1.89734 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98246 A37 2.11060 0.00000 0.00001 0.00001 0.00002 2.11062 A38 2.18990 -0.00000 -0.00001 -0.00001 -0.00002 2.18988 A39 2.08238 0.00000 -0.00000 0.00000 -0.00000 2.08238 A40 2.04241 -0.00000 0.00000 0.00000 0.00000 2.04241 A41 2.15840 0.00000 -0.00000 -0.00000 -0.00000 2.15839 A42 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 -0.00000 -0.00000 -0.00000 -0.00000 2.05312 A44 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A45 2.00020 0.00000 0.00000 -0.00000 0.00000 2.00020 A46 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 -0.00001 -0.00000 -0.00001 2.20816 A48 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 0.00000 0.00001 0.00001 0.00001 2.11135 A50 2.12266 -0.00000 -0.00001 -0.00001 -0.00002 2.12264 A51 2.06781 0.00000 -0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 0.00000 0.00000 -0.00000 -0.00000 2.12249 A53 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A54 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A55 2.14379 -0.00000 -0.00000 -0.00000 -0.00001 2.14378 A56 2.21102 0.00000 -0.00000 0.00000 0.00000 2.21102 A57 1.92255 0.00000 -0.00000 -0.00000 -0.00000 1.92255 A58 2.10819 -0.00000 -0.00000 -0.00000 -0.00000 2.10819 A59 2.25243 -0.00000 0.00000 0.00000 0.00001 2.25244 A60 2.06952 0.00000 -0.00000 -0.00000 -0.00001 2.06952 A61 2.08599 0.00000 0.00000 0.00000 0.00001 2.08600 A62 2.12767 -0.00000 -0.00000 -0.00000 -0.00000 2.12767 A63 2.12675 0.00000 -0.00000 0.00000 -0.00000 2.12675 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07336 0.00000 0.00000 -0.00000 0.00000 2.07336 A66 2.00389 0.00000 0.00000 -0.00000 -0.00000 2.00389 A67 2.12258 -0.00000 -0.00001 -0.00000 -0.00001 2.12257 A68 2.15671 0.00000 0.00000 0.00001 0.00001 2.15671 A69 2.10936 -0.00000 -0.00000 0.00000 -0.00000 2.10936 A70 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A71 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A72 2.10870 0.00000 -0.00000 0.00000 -0.00000 2.10869 A73 2.07133 -0.00000 -0.00000 -0.00000 -0.00000 2.07132 A74 2.10316 0.00000 0.00000 0.00000 0.00001 2.10317 A75 2.09177 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A76 2.10087 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09053 A78 2.09222 -0.00000 -0.00000 0.00000 -0.00000 2.09222 A79 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A80 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A81 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A82 2.09466 -0.00000 -0.00000 -0.00000 -0.00001 2.09465 A83 2.09757 0.00000 -0.00000 0.00000 0.00000 2.09757 A84 3.14059 0.00000 -0.00000 -0.00000 -0.00000 3.14058 A85 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 0.00006 -0.00004 0.00002 0.00645 D2 3.12626 -0.00000 0.00002 -0.00002 0.00000 3.12626 D3 -0.00459 0.00000 -0.00005 0.00003 -0.00002 -0.00461 D4 3.13251 0.00000 -0.00002 0.00003 0.00001 3.13252 D5 -2.79515 -0.00000 -0.00008 -0.00020 -0.00028 -2.79543 D6 -0.71516 -0.00000 -0.00009 -0.00020 -0.00029 -0.71545 D7 1.40806 0.00000 -0.00008 -0.00019 -0.00027 1.40780 D8 3.10174 0.00000 -0.00007 -0.00006 -0.00013 3.10160 D9 0.00178 0.00000 -0.00004 0.00007 0.00003 0.00181 D10 -0.99479 0.00000 0.00001 0.00002 0.00003 -0.99476 D11 1.08862 -0.00000 0.00000 -0.00000 -0.00000 1.08861 D12 -3.13177 -0.00000 0.00001 0.00000 0.00001 -3.13176 D13 2.09526 -0.00000 -0.00003 -0.00014 -0.00017 2.09509 D14 -2.10452 -0.00000 -0.00004 -0.00017 -0.00021 -2.10472 D15 -0.04172 -0.00000 -0.00004 -0.00016 -0.00020 -0.04192 D16 -0.00710 -0.00000 0.00003 -0.00006 -0.00003 -0.00713 D17 3.14123 -0.00000 0.00002 -0.00001 0.00001 3.14124 D18 -3.10142 -0.00000 0.00007 0.00009 0.00015 -3.10127 D19 0.04691 0.00000 0.00006 0.00013 0.00019 0.04710 D20 -0.00633 0.00000 -0.00005 0.00003 -0.00001 -0.00634 D21 -3.12499 -0.00000 -0.00000 0.00001 0.00000 -3.12499 D22 0.00270 -0.00000 0.00000 -0.00001 -0.00000 0.00270 D23 -3.13379 0.00000 0.00001 -0.00001 0.00001 -3.13378 D24 0.00410 -0.00000 0.00004 -0.00006 -0.00002 0.00408 D25 3.14035 -0.00000 0.00001 -0.00003 -0.00002 3.14033 D26 0.00889 0.00000 -0.00001 0.00003 0.00002 0.00891 D27 -3.13976 -0.00000 0.00000 -0.00003 -0.00002 -3.13978 D28 -0.00820 0.00000 -0.00002 0.00002 0.00000 -0.00820 D29 3.13886 -0.00000 0.00001 -0.00001 0.00000 3.13886 D30 -0.90632 0.00000 0.00001 0.00002 0.00002 -0.90629 D31 1.25684 -0.00000 0.00001 0.00001 0.00001 1.25686 D32 -2.97674 0.00000 0.00001 0.00001 0.00002 -2.97673 D33 -2.97693 0.00000 0.00001 0.00004 0.00005 -2.97688 D34 -0.81377 0.00000 0.00001 0.00003 0.00004 -0.81373 D35 1.23583 0.00000 0.00001 0.00004 0.00005 1.23587 D36 1.19014 -0.00000 0.00001 0.00000 0.00001 1.19016 D37 -2.92988 -0.00000 0.00001 -0.00001 0.00000 -2.92988 D38 -0.88028 -0.00000 0.00001 -0.00000 0.00000 -0.88028 D39 1.17236 -0.00000 0.00003 0.00012 0.00015 1.17251 D40 -0.91194 -0.00000 0.00004 0.00013 0.00017 -0.91177 D41 -3.01265 0.00000 0.00003 0.00014 0.00017 -3.01248 D42 -3.05967 -0.00000 0.00003 0.00010 0.00013 -3.05954 D43 1.13920 -0.00000 0.00003 0.00012 0.00015 1.13936 D44 -0.96150 0.00000 0.00003 0.00012 0.00016 -0.96135 D45 -0.95498 -0.00000 0.00003 0.00012 0.00015 -0.95483 D46 -3.03928 -0.00000 0.00003 0.00014 0.00017 -3.03911 D47 1.14320 0.00000 0.00003 0.00014 0.00017 1.14337 D48 -3.08487 -0.00000 0.00003 0.00011 0.00014 -3.08474 D49 0.06342 -0.00000 0.00004 0.00014 0.00017 0.06359 D50 1.13849 -0.00000 0.00003 0.00012 0.00015 1.13864 D51 -1.99640 0.00000 0.00003 0.00015 0.00018 -1.99621 D52 -0.97388 -0.00000 0.00003 0.00009 0.00012 -0.97375 D53 2.17442 0.00000 0.00004 0.00012 0.00016 2.17458 D54 1.12450 0.00000 0.00003 0.00014 0.00016 1.12466 D55 -0.97661 -0.00000 0.00002 0.00014 0.00016 -0.97645 D56 -3.06791 -0.00000 0.00003 0.00014 0.00016 -3.06775 D57 -1.06613 0.00000 0.00002 0.00014 0.00017 -1.06596 D58 3.11594 0.00000 0.00002 0.00014 0.00016 3.11611 D59 1.02464 0.00000 0.00003 0.00014 0.00017 1.02481 D60 -3.11781 -0.00000 0.00002 0.00013 0.00016 -3.11765 D61 1.06427 -0.00000 0.00002 0.00013 0.00015 1.06442 D62 -1.02703 -0.00000 0.00002 0.00013 0.00016 -1.02688 D63 1.93094 -0.00000 -0.00002 -0.00013 -0.00015 1.93079 D64 -1.23514 -0.00000 -0.00006 -0.00010 -0.00017 -1.23531 D65 -2.17791 -0.00000 -0.00002 -0.00013 -0.00015 -2.17806 D66 0.93919 0.00000 -0.00006 -0.00011 -0.00017 0.93902 D67 -0.10763 -0.00000 -0.00001 -0.00013 -0.00014 -0.10777 D68 3.00947 0.00000 -0.00006 -0.00010 -0.00016 3.00931 D69 0.00122 0.00000 0.00000 0.00001 0.00001 0.00123 D70 -3.14002 0.00000 0.00001 0.00002 0.00003 -3.13999 D71 3.13637 -0.00000 -0.00001 -0.00002 -0.00003 3.13635 D72 -0.00486 -0.00000 0.00000 -0.00001 -0.00001 -0.00487 D73 3.13915 -0.00000 -0.00000 -0.00002 -0.00002 3.13913 D74 0.00641 -0.00000 -0.00001 -0.00002 -0.00003 0.00638 D75 0.00382 0.00000 0.00000 0.00001 0.00001 0.00383 D76 -3.12892 -0.00000 0.00000 0.00000 0.00000 -3.12891 D77 -3.13901 0.00000 0.00000 0.00001 0.00002 -3.13900 D78 0.00279 0.00000 0.00000 0.00001 0.00002 0.00280 D79 0.00223 -0.00000 -0.00000 0.00000 -0.00000 0.00223 D80 -3.13916 0.00000 -0.00000 0.00000 -0.00000 -3.13916 D81 -0.00029 -0.00000 -0.00000 -0.00001 -0.00001 -0.00030 D82 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D83 3.13223 0.00000 -0.00000 0.00000 -0.00000 3.13223 D84 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00866 D85 0.00218 -0.00000 0.00004 -0.00002 0.00001 0.00219 D86 -3.13444 0.00000 -0.00000 -0.00002 -0.00002 -3.13447 D87 3.13821 -0.00000 0.00003 -0.00002 0.00001 3.13822 D88 0.00159 -0.00000 -0.00001 -0.00002 -0.00003 0.00156 D89 -3.03701 -0.00000 -0.00002 -0.00016 -0.00018 -3.03719 D90 0.10538 -0.00000 -0.00003 -0.00016 -0.00019 0.10519 D91 0.11035 0.00000 -0.00001 -0.00016 -0.00017 0.11018 D92 -3.03044 0.00000 -0.00001 -0.00017 -0.00018 -3.03062 D93 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 D96 -3.14014 -0.00000 0.00000 0.00000 0.00001 -3.14013 D97 3.14081 0.00000 0.00001 0.00000 0.00001 3.14082 D98 -0.00259 0.00000 0.00000 -0.00000 0.00000 -0.00259 D99 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00001 3.13831 D101 -3.13586 -0.00000 -0.00000 -0.00001 -0.00001 -3.13587 D102 0.01417 -0.00000 -0.00001 -0.00002 -0.00003 0.01414 D103 0.00494 0.00000 -0.00000 -0.00001 -0.00001 0.00493 D104 -3.12822 0.00000 -0.00000 -0.00002 -0.00002 -3.12824 D105 3.13674 0.00000 0.00000 0.00001 0.00001 3.13675 D106 -0.00285 0.00000 0.00000 0.00001 0.00001 -0.00283 D107 -0.00408 -0.00000 -0.00000 0.00001 0.00001 -0.00407 D108 3.13952 -0.00000 0.00000 0.00001 0.00001 3.13953 D109 -0.00244 -0.00000 0.00000 0.00000 0.00001 -0.00244 D110 -3.14009 0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D111 3.13084 0.00000 0.00000 0.00002 0.00002 3.13086 D112 -0.00680 0.00000 0.00000 0.00001 0.00001 -0.00679 D113 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 -0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14028 D116 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 -0.00000 0.00000 0.00000 -0.00099 D118 -3.14094 0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 -0.00000 0.00000 0.00001 0.00001 3.13669 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00326 D121 0.00184 -0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001544 0.000006 NO RMS Displacement 0.000285 0.000004 NO Predicted change in Energy=-2.071593D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722610 2.571807 2 9 0 -3.563223 -1.078756 1.751192 3 9 0 -7.003395 -1.085860 -1.415160 4 8 0 -0.861047 0.261936 -1.267212 5 7 0 -2.107501 2.032401 0.712669 6 7 0 1.543046 -1.031337 0.240388 7 7 0 -1.803526 2.730222 -0.401151 8 7 0 -3.487015 3.731465 0.713895 9 7 0 8.625163 0.978855 -1.666799 10 6 0 -1.548468 -0.219592 -0.143580 11 6 0 -0.888551 -1.574596 0.260050 12 6 0 -1.410640 0.799542 1.010320 13 6 0 -3.027475 -0.455734 -0.472262 14 6 0 -0.801729 -2.523153 -0.936666 15 6 0 0.472885 -1.397940 0.874611 16 6 0 -3.961872 -0.870930 0.476172 17 6 0 -3.505981 -0.266460 -1.770109 18 6 0 2.642465 -0.977843 1.065712 19 6 0 -5.299019 -1.089287 0.191738 20 6 0 -4.839432 -0.473350 -2.107013 21 6 0 -3.114018 2.640130 1.359669 22 6 0 2.393903 -1.320023 2.371670 23 6 0 -5.716056 -0.881575 -1.114398 24 6 0 3.935469 -0.568245 0.499867 25 6 0 -2.660478 3.737278 -0.356024 26 6 0 5.118506 -0.609901 1.251219 27 6 0 3.994020 -0.121509 -0.827551 28 6 0 6.324546 -0.212716 0.699398 29 6 0 5.195726 0.277300 -1.389894 30 6 0 6.370577 0.235173 -0.628190 31 6 0 7.613699 0.645238 -1.201600 32 1 0 -1.537066 -2.017790 1.022734 33 1 0 -0.349797 1.024389 1.148705 34 1 0 -1.819880 0.405587 1.940751 35 1 0 -0.138920 -2.106736 -1.696471 36 1 0 -1.790057 -2.679944 -1.376427 37 1 0 -0.406865 -3.491899 -0.619729 38 1 0 -1.040815 1.219605 -1.328299 39 1 0 -2.795463 0.044698 -2.527691 40 1 0 -5.988136 -1.409749 0.963815 41 1 0 -5.199776 -0.323579 -3.118420 42 1 0 -3.530495 2.261833 2.283012 43 1 0 3.076461 -1.352360 3.208753 44 1 0 -2.679893 4.499792 -1.122441 45 1 0 5.103958 -0.963195 2.277187 46 1 0 3.078265 -0.091902 -1.407509 47 1 0 7.235364 -0.249499 1.287477 48 1 0 5.232183 0.623443 -2.417442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429723 0.000000 3 F 8.734510 4.675534 0.000000 4 O 4.609347 4.267314 6.290220 0.000000 5 N 5.067135 3.588448 6.182312 2.933959 0.000000 6 N 2.560299 5.325294 8.705485 3.118506 4.789159 7 N 5.928375 4.715658 6.529114 2.780424 1.349055 8 N 7.147231 4.921384 6.332805 4.781017 2.188580 9 N 9.349267 12.824710 15.766363 9.521651 11.043637 10 C 3.857252 2.896129 5.667765 1.402485 2.473288 11 C 2.832782 3.102134 6.358970 2.388751 3.834205 12 C 3.665122 2.951356 6.380956 2.403794 1.447119 13 C 5.007981 2.370429 4.134496 2.416692 2.905379 14 C 3.915762 4.115423 6.383997 2.805263 5.017810 15 C 1.748794 4.142516 7.825293 3.020260 4.295563 16 C 5.219478 1.351957 3.588063 3.733348 3.453108 17 C 6.246399 3.614231 3.609614 2.743680 3.661242 18 C 2.536724 6.244247 9.960371 4.387959 5.634570 19 C 6.523733 2.333451 2.342441 4.863120 4.494674 20 C 7.389438 4.108646 2.352991 4.132004 4.657558 21 C 5.947373 3.766323 6.058872 4.199069 1.342021 22 C 1.712042 5.994209 10.134304 5.132130 5.852664 23 C 7.483398 3.589593 1.337696 4.990198 4.985088 24 C 3.977949 7.619503 11.117284 5.178643 6.582259 25 C 7.068173 5.333807 6.576120 4.018235 2.086742 26 C 4.704927 8.708743 12.420812 6.546576 7.712780 27 C 4.969421 8.042273 11.055243 4.889991 6.651328 28 C 6.078742 9.981195 13.522859 7.464958 8.725832 29 C 6.287357 9.403430 12.275072 6.058035 7.799889 30 C 6.764198 10.298944 13.462079 7.259852 8.769592 31 C 8.189400 11.688230 14.720793 8.483664 10.004518 32 H 2.771400 2.348989 6.057439 3.301213 4.101901 33 H 3.280721 3.887456 7.436189 2.584447 2.072616 34 H 3.389752 2.297488 6.352588 3.351271 2.058503 35 H 4.375120 4.966786 6.945670 2.513233 5.178003 36 H 4.787074 3.935723 5.451742 3.087013 5.164425 37 H 3.825709 4.626782 7.066536 3.836248 5.931723 38 H 5.200548 4.596549 6.393361 0.976308 2.442131 39 H 6.453025 4.490038 4.496952 2.319044 3.863183 40 H 6.926582 2.570938 2.606755 5.836012 5.193341 41 H 8.345061 5.192468 2.595228 4.753353 5.458026 42 H 5.849184 3.382815 6.078203 4.871306 2.131556 43 H 2.448008 6.803289 11.093020 6.176098 6.675366 44 H 8.004670 6.337053 7.069502 4.613954 3.127823 45 H 4.437415 8.683896 12.658454 7.045921 7.964073 46 H 4.894134 7.420285 10.130541 3.957659 5.991659 47 H 6.781152 10.840303 14.517093 8.505285 9.634656 48 H 7.110470 9.880999 12.394985 6.211375 8.102698 6 7 8 9 10 6 N 0.000000 7 N 5.075475 0.000000 8 N 6.943344 2.253875 0.000000 9 N 7.604907 10.650197 12.647112 0.000000 10 C 3.219289 2.972002 4.483758 10.356603 0.000000 11 C 2.491622 4.450373 5.925561 10.037111 1.560270 12 C 3.559379 2.423662 3.604910 10.388285 1.545676 13 C 4.661422 3.413711 4.376161 11.801226 1.533381 14 C 3.018103 5.374786 7.003953 10.082830 2.548136 15 C 1.296874 4.883783 6.482086 8.863834 2.551683 16 C 5.512300 4.289109 4.632931 12.901453 2.575433 17 C 5.488152 3.708437 4.706808 12.195332 2.545516 18 C 1.375770 5.972291 7.737692 6.862067 4.427329 19 C 6.842484 5.211396 5.176453 14.199092 3.864640 20 C 6.823318 4.731761 5.240899 13.549834 3.840561 21 C 6.034957 2.196815 1.321804 12.236328 3.590085 22 C 2.312933 6.458439 7.927859 7.773203 4.804136 23 C 7.385962 5.372308 5.439799 14.471935 4.330069 24 C 2.450606 6.680403 8.580594 5.392697 5.532554 25 C 6.384749 1.323090 1.352007 11.691567 4.115643 26 C 3.739425 7.861379 9.653558 4.830696 6.822488 27 C 2.824103 6.475008 8.554961 4.833489 5.585393 28 C 4.872737 8.714220 10.574663 3.508785 7.918017 29 C 4.208612 7.482243 9.578475 3.511395 6.876361 30 C 5.065918 8.549431 10.545017 2.591318 7.946881 31 C 6.460887 9.678429 11.679888 1.162227 9.263511 32 H 3.327498 4.964078 6.078785 10.930891 2.143347 33 H 2.938351 2.724931 4.166469 9.406331 2.157383 34 H 4.033021 3.299803 3.917395 11.065350 2.192932 35 H 2.781531 5.276829 7.148720 9.291443 2.821277 36 H 4.054821 5.497385 6.953796 11.043004 2.762537 37 H 3.255199 6.380692 7.965103 10.132203 3.498281 38 H 3.768801 1.929584 4.057572 9.674900 1.931982 39 H 5.257640 3.566251 4.957658 11.491062 2.703485 40 H 7.575305 6.042636 5.722774 15.039084 4.727943 41 H 7.566252 5.314486 5.836400 13.961822 4.710896 42 H 6.384208 3.225918 2.150312 12.845508 3.996780 43 H 3.356428 7.315269 8.668842 7.745558 5.823339 44 H 7.091115 2.102297 2.147999 11.853169 4.950845 45 H 4.102839 8.278174 9.914058 5.632537 7.118134 46 H 2.440286 5.727915 7.888054 5.655249 4.797965 47 H 5.840389 9.666009 11.451921 3.488287 8.899692 48 H 4.838604 7.616111 9.771873 3.493150 7.201276 11 12 13 14 15 11 C 0.000000 12 C 2.544015 0.000000 13 C 2.522524 2.527434 0.000000 14 C 1.529519 3.898952 3.073082 0.000000 15 C 1.504128 2.897414 3.867084 2.484245 0.000000 16 C 3.160246 3.095896 1.394638 3.835681 4.483700 17 C 3.561418 3.641099 1.396137 3.619429 4.909803 18 C 3.670596 4.426039 5.897981 4.273169 2.218125 19 C 4.437614 4.399687 2.449939 4.853337 5.820349 20 C 4.735524 4.805688 2.440473 4.677013 6.161628 21 C 4.891398 2.532055 3.598310 6.105680 5.422837 22 C 3.911298 4.562935 6.182741 4.754438 2.436712 23 C 5.066970 5.086962 2.796810 5.184300 6.521179 24 C 4.933703 5.541867 7.031378 5.322250 3.580268 25 C 5.633407 3.472648 4.210647 6.556302 6.140268 26 C 6.164234 6.683884 8.327734 6.595192 4.727011 27 C 5.209015 5.782427 7.038418 5.364608 4.114004 28 C 7.353672 7.807332 9.428262 7.668026 5.973055 29 C 6.570407 7.048251 8.306649 6.634563 5.499058 30 C 7.533868 7.971861 9.424704 7.690611 6.301447 31 C 8.907992 9.292744 10.722810 8.996017 7.712098 32 H 1.094843 2.820195 2.626091 2.152989 2.108568 33 H 2.799051 1.093203 3.462406 4.139815 2.572861 34 H 2.759213 1.090127 2.832453 4.230092 3.105823 35 H 2.161733 4.170184 3.545171 1.090882 2.736267 36 H 2.170844 4.236430 2.701079 1.093053 3.439711 37 H 2.163812 4.699052 4.013432 1.093086 2.718764 38 H 3.217699 2.404654 2.736124 3.770779 3.741075 39 H 3.745654 3.873635 2.128156 3.619419 4.933454 40 H 5.150556 5.082971 3.426073 5.634741 6.461647 41 H 5.618342 5.715370 3.426151 5.379683 7.019803 42 H 5.078428 2.872599 3.902529 6.380328 5.603979 43 H 4.946267 5.440392 7.184139 5.796173 3.496985 44 H 6.482157 4.455505 5.010068 7.272122 6.979360 45 H 6.352387 6.866745 8.598674 6.902135 4.858298 46 H 4.551346 5.175986 6.187658 4.602937 3.701595 47 H 8.295148 8.713822 10.414656 8.643563 6.871717 48 H 7.033044 7.477143 8.553964 6.964328 6.129806 16 17 18 19 20 16 C 0.000000 17 C 2.370443 0.000000 18 C 6.631459 6.808181 0.000000 19 C 1.384393 2.782243 7.990207 0.000000 20 C 2.756996 1.390827 8.142449 2.423811 0.000000 21 C 3.718463 4.289221 6.805382 4.477371 4.968772 22 C 6.647591 7.285119 1.372733 7.999149 8.549655 23 C 2.367950 2.385950 8.638693 1.386743 1.385785 24 C 7.903175 7.785823 1.469630 9.254307 9.154437 25 C 4.860223 4.329485 7.237050 5.527900 5.054028 26 C 9.117132 9.144842 2.510094 10.482229 10.509847 27 C 8.096762 7.560386 2.478802 9.398730 8.932564 28 C 10.309872 10.136104 3.778535 11.667620 11.514264 29 C 9.416062 8.726966 3.758261 10.700878 10.088713 30 C 10.450004 9.954999 4.270777 11.773103 11.329308 31 C 11.794385 11.171467 5.699848 13.102987 12.536007 32 H 2.737463 3.839760 4.307182 3.962949 4.804814 33 H 4.134201 4.488570 3.601312 5.466096 5.744540 34 H 2.891819 4.130988 4.753114 4.171104 5.125877 35 H 4.567554 3.837855 4.079235 5.588126 4.993126 36 H 3.379561 2.987354 5.339330 4.159585 3.834254 37 H 4.550664 4.618587 4.296464 5.510371 5.565187 38 H 4.019829 2.912151 4.911885 5.076790 4.231073 39 H 3.349937 1.084243 6.597666 3.866395 2.150151 40 H 2.152641 3.865558 8.642001 1.083364 3.409743 41 H 3.840976 2.165675 8.912674 3.399016 1.084077 42 H 3.642109 4.777097 7.076917 4.327945 5.335434 43 H 7.565508 8.324469 2.218387 8.906192 9.575562 44 H 5.748364 4.880477 7.944808 6.310681 5.510456 45 H 9.243454 9.539240 2.743508 10.610699 10.878059 46 H 7.329301 6.596532 2.663013 8.586690 7.957683 47 H 11.243775 11.168062 4.655576 12.610180 12.544854 48 H 9.753810 8.807183 4.626350 10.983965 10.135914 21 22 23 24 25 21 C 0.000000 22 C 6.858873 0.000000 23 C 5.029316 8.838345 0.000000 24 C 7.792830 2.538749 9.790606 0.000000 25 C 2.086393 7.652671 5.589767 7.923168 0.000000 26 C 8.851492 3.030370 11.093136 1.402084 9.055042 27 C 7.933145 3.772510 9.744001 1.401799 7.706810 28 C 9.882366 4.412774 12.194807 2.423613 9.871525 29 C 9.066140 4.954898 10.976606 2.423713 8.646403 30 C 9.984635 5.218403 12.147848 2.801382 9.690138 31 C 11.208193 6.623955 13.417195 4.230473 10.762640 32 H 4.929150 4.214146 4.829314 5.685351 6.023607 33 H 3.208744 3.810486 6.127892 4.617465 3.868233 34 H 2.646815 4.573772 5.115751 6.012366 4.133031 35 H 6.381530 4.856324 5.739710 4.877654 6.504425 36 H 6.127176 5.779545 4.326229 6.384466 6.555883 37 H 6.989168 4.637868 5.936834 5.353235 7.576894 38 H 3.679841 5.651263 5.130164 5.594819 3.147587 39 H 4.685009 7.266067 3.374202 7.405894 4.285966 40 H 4.981844 8.499922 2.161472 9.970021 6.269543 41 H 5.760837 9.423267 2.143364 9.828762 5.528963 42 H 1.081261 6.923586 5.118602 8.181050 3.146169 43 H 7.594809 1.080574 9.809161 2.948016 8.457217 44 H 3.131721 8.474813 6.178791 8.489987 1.081295 45 H 9.020029 2.735078 11.339410 2.163382 9.450646 46 H 7.312019 4.032224 8.834567 2.144711 6.978639 47 H 10.745458 5.075553 13.187410 3.407526 10.794590 48 H 9.380440 5.896481 11.127755 3.407679 8.731524 26 27 28 29 30 26 C 0.000000 27 C 2.413355 0.000000 28 C 1.384484 2.787694 0.000000 29 C 2.787215 1.385415 2.424765 0.000000 30 C 2.411226 2.411428 1.401860 1.400800 0.000000 31 C 3.717215 3.718855 2.451896 2.453044 1.429092 32 H 6.806687 6.132891 8.072656 7.511238 8.386430 33 H 5.708218 4.907894 6.802879 6.144547 6.995974 34 H 7.046124 6.460864 8.261654 7.767134 8.585574 35 H 6.210468 4.666620 7.148698 5.851159 6.999951 36 H 7.675796 6.348418 8.731726 7.585950 8.697914 37 H 6.506618 5.547118 7.602962 6.796252 7.734653 38 H 6.923745 5.234396 7.772492 6.307629 7.509194 39 H 8.794292 7.001085 9.677547 8.075134 9.362728 40 H 11.139113 10.223111 12.373557 11.552698 12.568931 41 H 11.209044 9.477067 12.140758 10.555345 11.848481 42 H 9.171514 8.483764 10.283630 9.673445 10.517304 43 H 2.924574 4.318410 4.259778 5.319270 5.300339 44 H 9.620719 8.123084 10.325053 8.940153 10.017098 45 H 1.085190 3.402910 2.131308 3.872303 3.388455 46 H 3.391127 1.084360 3.871949 2.149480 3.399064 47 H 2.147625 3.872471 1.084795 3.406751 2.156976 48 H 3.872097 2.148430 3.406920 1.084896 2.155949 31 32 33 34 35 31 C 0.000000 32 H 9.786515 0.000000 33 H 8.311737 3.268077 0.000000 34 H 9.946065 2.606818 1.780841 0.000000 35 H 8.241442 3.058888 4.235970 4.729352 0.000000 36 H 9.975872 2.501684 4.708792 4.530459 1.776865 37 H 9.043447 2.479523 4.850513 4.872686 1.774781 38 H 8.674478 4.031668 2.578985 3.457781 3.466050 39 H 10.510463 4.294525 4.522938 4.587916 3.518070 40 H 13.925584 4.492795 6.144108 4.650183 6.463453 41 H 12.992226 5.782297 6.599066 6.127854 5.551022 42 H 11.787662 4.886434 3.596492 2.547350 6.813476 43 H 6.635370 5.148408 4.651019 5.354658 5.913458 44 H 10.991900 6.956055 4.760869 5.185101 7.101567 45 H 4.581246 6.840250 5.913325 7.065854 6.677231 46 H 4.599559 5.560252 4.419496 5.954003 3.807011 47 H 2.671927 8.952791 7.692641 9.102381 8.169047 48 H 2.674016 8.039506 6.636013 8.292943 6.068148 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971166 4.806478 0.000000 39 H 3.124088 4.674745 2.428526 0.000000 40 H 4.971317 6.163890 6.053368 4.949665 0.000000 41 H 4.495907 6.265278 4.783608 2.503060 4.297199 42 H 6.390757 7.161592 4.508471 5.347786 4.610942 43 H 6.816843 5.600756 6.644683 8.326948 9.338627 44 H 7.239124 8.323851 3.672680 4.672894 7.086579 45 H 7.988965 6.719795 7.451334 9.300729 11.178502 46 H 5.513573 4.932212 4.323557 5.981149 9.463588 47 H 9.719139 8.517879 8.803164 10.735900 13.278248 48 H 7.829938 7.208792 6.394697 8.049237 11.893793 41 42 43 44 45 41 H 0.000000 42 H 6.216616 0.000000 43 H 10.468410 7.587573 0.000000 44 H 5.796434 4.162823 9.281300 0.000000 45 H 11.648546 9.217083 2.264952 10.099011 0.000000 46 H 8.456172 7.926898 4.785252 7.370297 4.294132 47 H 13.192806 11.099622 4.712120 11.255034 2.455968 48 H 10.498285 10.077853 6.340742 8.905282 4.957156 46 47 48 46 H 0.000000 47 H 4.956739 0.000000 48 H 2.484159 4.301300 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757961 0.0627598 0.0597911 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8210839718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000012 0.000011 0.000014 Rot= 1.000000 0.000001 -0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3051 1657. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001764 0.000000076 0.000002799 2 9 0.000001385 -0.000000970 0.000000348 3 9 -0.000000926 0.000000564 -0.000000991 4 8 -0.000001628 0.000002429 0.000000424 5 7 -0.000003889 0.000001372 -0.000002688 6 7 -0.000003694 0.000000012 0.000000802 7 7 0.000000927 -0.000001666 0.000001254 8 7 -0.000001449 -0.000000411 0.000005321 9 7 -0.000000476 0.000001307 0.000000091 10 6 -0.000000435 0.000001601 -0.000002006 11 6 0.000001202 -0.000000332 -0.000001254 12 6 0.000001521 -0.000000721 -0.000000200 13 6 -0.000000493 -0.000002268 0.000006975 14 6 -0.000000564 0.000001895 0.000000918 15 6 0.000001617 -0.000002268 -0.000007023 16 6 0.000004292 -0.000000173 -0.000005063 17 6 -0.000001973 0.000001741 -0.000001447 18 6 0.000004018 0.000002113 0.000001548 19 6 -0.000004192 -0.000000434 -0.000003246 20 6 0.000002435 0.000001185 -0.000001202 21 6 -0.000000373 0.000002095 0.000002478 22 6 -0.000001839 -0.000002585 -0.000002477 23 6 0.000000417 -0.000001100 0.000004408 24 6 -0.000001208 -0.000000618 -0.000001216 25 6 0.000003363 -0.000003685 0.000001268 26 6 -0.000001975 -0.000000708 -0.000000924 27 6 0.000000039 -0.000000168 0.000003301 28 6 0.000001377 0.000001189 -0.000002565 29 6 -0.000000051 0.000001441 -0.000001236 30 6 -0.000001274 -0.000000280 0.000001962 31 6 0.000002224 0.000001581 -0.000000703 32 1 -0.000001384 -0.000000498 -0.000000106 33 1 0.000000202 -0.000001432 0.000000992 34 1 -0.000000632 -0.000000075 0.000000588 35 1 -0.000000550 0.000000554 -0.000001254 36 1 0.000000015 -0.000000177 -0.000001306 37 1 0.000001199 -0.000000029 -0.000002054 38 1 0.000002259 0.000000418 0.000001387 39 1 -0.000000907 0.000001071 0.000000087 40 1 0.000000937 -0.000000594 -0.000000047 41 1 -0.000000024 0.000001172 0.000000497 42 1 -0.000000320 -0.000002715 0.000000758 43 1 0.000000015 -0.000001598 -0.000000770 44 1 -0.000000881 0.000000618 0.000002716 45 1 0.000000309 -0.000000951 -0.000000757 46 1 -0.000000450 0.000000902 -0.000000531 47 1 -0.000000147 -0.000000241 -0.000000558 48 1 0.000000217 0.000001365 0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007023 RMS 0.000001894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004892 RMS 0.000000969 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= 1.67D-09 DEPred=-2.07D-09 R=-8.04D-01 Trust test=-8.04D-01 RLast= 1.16D-03 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00117 0.00283 0.00335 0.00434 0.00531 Eigenvalues --- 0.00780 0.00960 0.01271 0.01356 0.01509 Eigenvalues --- 0.01800 0.01873 0.01954 0.02055 0.02074 Eigenvalues --- 0.02135 0.02142 0.02162 0.02174 0.02181 Eigenvalues --- 0.02182 0.02200 0.02211 0.02216 0.02239 Eigenvalues --- 0.02247 0.02269 0.02276 0.02294 0.02358 Eigenvalues --- 0.02437 0.02491 0.02519 0.02882 0.03887 Eigenvalues --- 0.04859 0.04896 0.05091 0.05533 0.05629 Eigenvalues --- 0.05714 0.05725 0.05966 0.06352 0.06554 Eigenvalues --- 0.06978 0.08109 0.08383 0.09387 0.12654 Eigenvalues --- 0.14710 0.15653 0.15849 0.15961 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16101 0.16190 0.16859 0.17212 Eigenvalues --- 0.17894 0.18909 0.19979 0.22010 0.22338 Eigenvalues --- 0.22712 0.23055 0.23473 0.23980 0.24171 Eigenvalues --- 0.24387 0.24615 0.24793 0.24994 0.25026 Eigenvalues --- 0.25090 0.25695 0.25859 0.26295 0.26890 Eigenvalues --- 0.28099 0.28350 0.29062 0.29851 0.31162 Eigenvalues --- 0.32125 0.33146 0.33678 0.34451 0.34486 Eigenvalues --- 0.34509 0.34624 0.34776 0.35186 0.35385 Eigenvalues --- 0.35395 0.35406 0.35429 0.35491 0.35514 Eigenvalues --- 0.35555 0.35630 0.35858 0.35926 0.36099 Eigenvalues --- 0.36483 0.41265 0.41696 0.42430 0.42957 Eigenvalues --- 0.43003 0.44543 0.45079 0.45540 0.46513 Eigenvalues --- 0.46761 0.47475 0.47620 0.47629 0.48221 Eigenvalues --- 0.48870 0.48987 0.49471 0.52084 0.52454 Eigenvalues --- 0.53527 0.55134 0.56202 0.56956 0.61514 Eigenvalues --- 0.64371 0.65458 1.26595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.55862973D-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: 0.10873 0.89127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026582 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30474 0.00000 0.00001 0.00001 0.00002 3.30476 R2 3.23529 -0.00000 -0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 0.00000 0.00001 -0.00001 0.00000 2.52788 R5 2.65031 0.00000 0.00000 -0.00001 -0.00001 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00001 -0.00000 0.00000 2.73466 R9 2.53605 0.00000 -0.00000 0.00000 0.00000 2.53605 R10 2.45074 -0.00000 -0.00001 -0.00000 -0.00001 2.45073 R11 2.59983 0.00000 0.00000 0.00000 0.00001 2.59983 R12 2.50028 -0.00000 -0.00000 0.00000 -0.00000 2.50027 R13 2.49785 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R14 2.55492 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 0.00000 -0.00000 2.19629 R16 2.94848 0.00000 -0.00000 0.00000 0.00000 2.94849 R17 2.92091 -0.00000 -0.00001 0.00000 -0.00001 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84239 -0.00000 -0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 0.00000 0.00000 -0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 -0.00000 0.00000 2.06004 R24 2.63548 -0.00000 -0.00001 -0.00000 -0.00001 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00001 2.63832 R26 2.06147 -0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61612 0.00000 0.00001 -0.00000 0.00001 2.61613 R30 2.62828 -0.00000 -0.00000 -0.00000 -0.00001 2.62828 R31 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R32 2.59409 -0.00000 -0.00000 -0.00000 -0.00000 2.59409 R33 2.77720 -0.00000 -0.00000 -0.00000 -0.00001 2.77719 R34 2.62056 -0.00000 -0.00001 0.00000 -0.00001 2.62056 R35 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 R36 2.61875 0.00000 0.00000 0.00000 0.00001 2.61876 R37 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R39 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64956 -0.00000 -0.00000 0.00000 -0.00000 2.64955 R41 2.64902 -0.00000 -0.00000 0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 -0.00000 0.00000 -0.00000 0.00000 2.05071 R45 2.61805 0.00000 0.00000 -0.00000 0.00000 2.61806 R46 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R47 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 0.00000 -0.00000 0.00000 0.00000 2.64713 R50 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70059 0.00000 0.00001 -0.00000 0.00000 2.70060 A1 1.56215 -0.00000 -0.00000 -0.00000 -0.00000 1.56214 A2 1.87199 0.00000 0.00003 -0.00000 0.00003 1.87202 A3 2.09670 -0.00000 -0.00001 0.00000 -0.00001 2.09670 A4 1.91006 0.00000 0.00001 -0.00000 0.00000 1.91006 A5 2.27549 0.00000 0.00001 -0.00000 0.00001 2.27550 A6 1.95740 0.00000 0.00000 -0.00000 0.00000 1.95740 A7 1.79221 -0.00000 -0.00000 0.00000 -0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 0.00000 0.00000 -0.00000 0.00000 1.87352 A10 1.90500 -0.00000 0.00002 -0.00000 0.00002 1.90502 A11 1.93254 0.00000 0.00001 -0.00000 0.00001 1.93255 A12 1.91959 0.00000 -0.00000 -0.00000 -0.00001 1.91958 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92577 -0.00000 -0.00003 0.00001 -0.00002 1.92575 A15 1.93926 0.00000 -0.00000 0.00000 -0.00000 1.93926 A16 1.96766 -0.00000 0.00000 -0.00000 -0.00000 1.96766 A17 1.85587 -0.00000 0.00001 -0.00001 0.00000 1.85587 A18 1.91892 -0.00000 0.00001 -0.00001 0.00000 1.91893 A19 1.90458 -0.00000 -0.00001 0.00001 -0.00000 1.90458 A20 1.87450 0.00000 -0.00001 0.00001 0.00000 1.87451 A21 1.94468 -0.00000 0.00001 -0.00000 0.00001 1.94468 A22 1.89453 0.00000 -0.00000 0.00000 -0.00000 1.89453 A23 1.87827 0.00000 -0.00001 0.00000 -0.00001 1.87827 A24 1.89299 0.00000 0.00002 -0.00001 0.00002 1.89300 A25 1.94488 0.00000 -0.00002 0.00001 -0.00001 1.94487 A26 1.90771 -0.00000 -0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 -0.00000 -0.00000 0.00001 0.00001 2.14875 A28 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02964 -0.00000 -0.00000 -0.00000 -0.00000 2.02964 A30 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A31 1.93095 0.00000 0.00000 -0.00000 0.00000 1.93095 A32 1.92119 0.00000 0.00001 -0.00000 0.00000 1.92120 A33 1.90066 -0.00000 -0.00000 0.00000 -0.00000 1.90066 A34 1.89734 -0.00000 -0.00001 -0.00000 -0.00001 1.89733 A35 1.89247 -0.00000 -0.00000 0.00000 -0.00000 1.89247 A36 1.98246 -0.00000 -0.00000 0.00000 -0.00000 1.98246 A37 2.11062 -0.00000 -0.00002 0.00001 -0.00001 2.11061 A38 2.18988 0.00000 0.00002 -0.00001 0.00001 2.18989 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04241 0.00000 -0.00000 -0.00000 -0.00001 2.04240 A41 2.15839 0.00000 0.00000 0.00000 0.00001 2.15840 A42 2.13366 -0.00000 -0.00000 0.00000 -0.00000 2.13366 A43 2.05312 0.00000 0.00000 -0.00000 -0.00000 2.05312 A44 2.09638 -0.00000 0.00000 -0.00000 0.00000 2.09638 A45 2.00020 -0.00000 -0.00000 0.00000 -0.00000 2.00020 A46 2.07481 -0.00000 -0.00000 0.00000 -0.00000 2.07481 A47 2.20816 0.00000 0.00001 -0.00000 0.00000 2.20816 A48 2.04919 -0.00000 -0.00000 0.00000 -0.00000 2.04919 A49 2.11135 -0.00000 -0.00001 0.00000 -0.00001 2.11135 A50 2.12264 0.00000 0.00002 -0.00001 0.00001 2.12265 A51 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 A52 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A53 2.09289 -0.00000 -0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 -0.00000 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-3.13969 -0.00000 0.00000 0.00000 0.00000 -3.13968 D115 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D119 3.13669 -0.00000 -0.00001 -0.00000 -0.00001 3.13668 D120 -0.00326 0.00000 -0.00000 -0.00000 -0.00001 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001463 0.000006 NO RMS Displacement 0.000266 0.000004 NO Predicted change in Energy=-2.167999D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741951 -1.722752 2.571850 2 9 0 -3.563214 -1.079008 1.751170 3 9 0 -7.003444 -1.085870 -1.415124 4 8 0 -0.861052 0.261756 -1.267221 5 7 0 -2.107367 2.032398 0.712509 6 7 0 1.542980 -1.031363 0.240437 7 7 0 -1.803152 2.730160 -0.401280 8 7 0 -3.486543 3.731736 0.713619 9 7 0 8.624971 0.979232 -1.666795 10 6 0 -1.548489 -0.219701 -0.143573 11 6 0 -0.888602 -1.574698 0.260137 12 6 0 -1.410675 0.799473 1.010290 13 6 0 -3.027501 -0.455832 -0.472247 14 6 0 -0.801830 -2.523337 -0.936517 15 6 0 0.472847 -1.398035 0.874660 16 6 0 -3.961880 -0.871098 0.476167 17 6 0 -3.506035 -0.266447 -1.770070 18 6 0 2.642417 -0.977874 1.065741 19 6 0 -5.299038 -1.089432 0.191745 20 6 0 -4.839490 -0.473311 -2.106964 21 6 0 -3.113813 2.640331 1.359429 22 6 0 2.393892 -1.320123 2.371687 23 6 0 -5.716098 -0.881617 -1.114364 24 6 0 3.935393 -0.568206 0.499886 25 6 0 -2.659911 3.737382 -0.356230 26 6 0 5.118491 -0.610113 1.251124 27 6 0 3.993852 -0.121142 -0.827424 28 6 0 6.324503 -0.212839 0.699301 29 6 0 5.195528 0.277755 -1.389769 30 6 0 6.370442 0.235386 -0.628175 31 6 0 7.613534 0.645540 -1.201589 32 1 0 -1.537114 -2.017827 1.022862 33 1 0 -0.349825 1.024212 1.148800 34 1 0 -1.820072 0.405601 1.940687 35 1 0 -0.139148 -2.106916 -1.696431 36 1 0 -1.790193 -2.680257 -1.376154 37 1 0 -0.406835 -3.492023 -0.619556 38 1 0 -1.040613 1.219466 -1.328255 39 1 0 -2.795533 0.044774 -2.527640 40 1 0 -5.988131 -1.409948 0.963819 41 1 0 -5.199856 -0.323457 -3.118350 42 1 0 -3.530451 2.262102 2.282727 43 1 0 3.076469 -1.352456 3.208755 44 1 0 -2.679118 4.499897 -1.122651 45 1 0 5.104017 -0.963689 2.276996 46 1 0 3.078049 -0.091352 -1.407300 47 1 0 7.235370 -0.249820 1.287292 48 1 0 5.231915 0.624155 -2.417232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429714 0.000000 3 F 8.734571 4.675537 0.000000 4 O 4.609377 4.267319 6.290227 0.000000 5 N 5.067240 3.588754 6.182393 2.933907 0.000000 6 N 2.560303 5.325205 8.705471 3.118422 4.789000 7 N 5.928362 4.715996 6.529395 2.780364 1.349053 8 N 7.147351 4.921956 6.333204 4.780972 2.188578 9 N 9.349269 12.824612 15.766272 9.521505 11.043248 10 C 3.857305 2.896131 5.667770 1.402482 2.473292 11 C 2.832780 3.102005 6.358989 2.388753 3.834211 12 C 3.665227 2.951443 6.380926 2.403805 1.447121 13 C 5.008032 2.370426 4.134500 2.416695 2.905439 14 C 3.915716 4.115214 6.383994 2.805283 5.017812 15 C 1.748803 4.142443 7.825310 3.020239 4.295541 16 C 5.219505 1.351960 3.588066 3.733349 3.453312 17 C 6.246478 3.614230 3.609614 2.743682 3.661169 18 C 2.536726 6.244189 9.960371 4.387903 5.634445 19 C 6.523768 2.333453 2.342443 4.863127 4.494861 20 C 7.389512 4.108643 2.352991 4.132005 4.657521 21 C 5.947552 3.766817 6.059039 4.199029 1.342021 22 C 1.712041 5.994188 10.134334 5.132119 5.852658 23 C 7.483454 3.589591 1.337697 4.990205 4.985167 24 C 3.977949 7.619431 11.117256 5.178550 6.582044 25 C 7.068195 5.334295 6.576571 4.018181 2.086739 26 C 4.704932 8.708726 12.420811 6.546537 7.712717 27 C 4.969414 8.042133 11.055162 4.889798 6.650865 28 C 6.078747 9.981163 13.522838 7.464894 8.725692 29 C 6.287352 9.403290 12.274975 6.057840 7.799399 30 C 6.764197 10.298855 13.462014 7.259722 8.769261 31 C 8.189402 11.688137 14.720714 8.483526 10.004153 32 H 2.771385 2.348806 6.057481 3.301218 4.101930 33 H 3.280680 3.887448 7.436182 2.584541 2.072618 34 H 3.390018 2.297504 6.352424 3.351281 2.058501 35 H 4.375173 4.966565 6.945518 2.513159 5.177914 36 H 4.786993 3.935448 5.451749 3.087169 5.164517 37 H 3.825586 4.626631 7.066664 3.836227 5.931731 38 H 5.200481 4.596668 6.393549 0.976308 2.442037 39 H 6.453119 4.490037 4.496950 2.319042 3.863002 40 H 6.926588 2.570927 2.606771 5.836015 5.193575 41 H 8.345147 5.192464 2.595223 4.753354 5.457932 42 H 5.849451 3.383289 6.078215 4.871264 2.131552 43 H 2.448007 6.803287 11.093059 6.176092 6.675376 44 H 8.004649 6.337559 7.070087 4.613903 3.127821 45 H 4.437424 8.683932 12.658486 7.045937 7.964184 46 H 4.894124 7.420092 10.130431 3.957376 5.991031 47 H 6.781158 10.840302 14.517088 8.505251 9.634606 48 H 7.110463 9.880821 12.394854 6.211127 8.102068 6 7 8 9 10 6 N 0.000000 7 N 5.075181 0.000000 8 N 6.943135 2.253877 0.000000 9 N 7.604907 10.649556 12.646399 0.000000 10 C 3.219230 2.972027 4.483825 10.356493 0.000000 11 C 2.491625 4.450357 5.925638 10.037116 1.560273 12 C 3.559313 2.423659 3.604915 10.388132 1.545674 13 C 4.661379 3.413884 4.376382 11.801121 1.533381 14 C 3.018169 5.374788 7.004039 10.082950 2.548136 15 C 1.296870 4.883665 6.482071 8.863832 2.551680 16 C 5.512236 4.289415 4.633402 12.901350 2.575432 17 C 5.488150 3.708510 4.706863 12.195232 2.545518 18 C 1.375773 5.971998 7.737478 6.862067 4.427298 19 C 6.842438 5.211734 5.176983 14.198999 3.864646 20 C 6.823316 4.731905 5.241047 13.549736 3.840561 21 C 6.034833 2.196815 1.321803 12.235862 3.590130 22 C 2.312933 6.458275 7.927798 7.773205 4.804148 23 C 7.385942 5.372575 5.440172 14.471842 4.330073 24 C 2.450605 6.679986 8.580228 5.392700 5.532491 25 C 6.384453 1.323088 1.352010 11.690746 4.115700 26 C 3.739414 7.861108 9.653351 4.830701 6.822480 27 C 2.824111 6.474317 8.554285 4.833490 5.585241 28 C 4.872730 8.713857 10.574332 3.508788 7.917985 29 C 4.208618 7.481505 9.577712 3.511395 6.876208 30 C 5.065917 8.548860 10.544431 2.591321 7.946786 31 C 6.460888 9.677816 11.679227 1.162226 9.263408 32 H 3.327504 4.964104 6.078929 10.930901 2.143352 33 H 2.938235 2.724916 4.166421 9.406198 2.157393 34 H 4.033093 3.299798 3.917396 11.065347 2.192920 35 H 2.781695 5.276706 7.148653 9.291662 2.821203 36 H 4.054906 5.497559 6.954021 11.043187 2.762610 37 H 3.255183 6.380666 7.965215 10.132243 3.498289 38 H 3.768552 1.929493 4.057502 9.674494 1.931997 39 H 5.257663 3.566163 4.957514 11.490961 2.703487 40 H 7.575239 6.043015 5.723413 15.038984 4.727941 41 H 7.566269 5.314568 5.836439 13.961728 4.710896 42 H 6.384166 3.225916 2.150314 12.845185 3.996805 43 H 3.356427 7.315108 8.668785 7.745556 5.823356 44 H 7.090766 2.102299 2.147998 11.852156 4.950911 45 H 4.102820 8.278084 9.914075 5.632544 7.118182 46 H 2.440306 5.727053 7.887216 5.655248 4.797743 47 H 5.840378 9.665735 11.451694 3.488293 8.899689 48 H 4.838614 7.615215 9.770916 3.493145 7.201076 11 12 13 14 15 11 C 0.000000 12 C 2.544008 0.000000 13 C 2.522525 2.527416 0.000000 14 C 1.529517 3.898950 3.073066 0.000000 15 C 1.504125 2.897428 3.867084 2.484244 0.000000 16 C 3.160183 3.095924 1.394632 3.835555 4.483666 17 C 3.561491 3.641033 1.396140 3.619542 4.909846 18 C 3.670599 4.426013 5.897958 4.273212 2.218126 19 C 4.437579 4.399698 2.449942 4.853239 5.820332 20 C 4.735581 4.805624 2.440473 4.677098 6.161665 21 C 4.891470 2.532062 3.598431 6.105743 5.422871 22 C 3.911294 4.562983 6.182755 4.754427 2.436714 23 C 5.066984 5.086933 2.796813 5.184294 6.521192 24 C 4.933704 5.541795 7.031327 5.322318 3.580264 25 C 5.633439 3.472647 4.210893 6.556355 6.140177 26 C 6.164224 6.683932 8.327724 6.595180 4.727003 27 C 5.209028 5.782182 7.038292 5.364794 4.114003 28 C 7.353667 7.807334 9.428231 7.668046 5.973049 29 C 6.570419 7.048005 8.306515 6.634746 5.499056 30 C 7.533871 7.971733 9.424617 7.690716 6.301444 31 C 8.907998 9.292602 10.722714 8.996133 7.712096 32 H 1.094843 2.820163 2.626106 2.152986 2.108566 33 H 2.798989 1.093204 3.462408 4.139802 2.572785 34 H 2.759252 1.090128 2.832348 4.230105 3.105961 35 H 2.161734 4.170157 3.545037 1.090882 2.736340 36 H 2.170846 4.236468 2.701120 1.093053 3.439710 37 H 2.163815 4.699045 4.013483 1.093086 2.718696 38 H 3.217678 2.404607 2.736256 3.770816 3.740950 39 H 3.745768 3.873545 2.128158 3.619630 4.933523 40 H 5.150486 5.082992 3.426069 5.634592 6.461604 41 H 5.618424 5.715289 3.426152 5.379823 7.019858 42 H 5.078511 2.872601 3.902563 6.380386 5.604075 43 H 4.946265 5.440451 7.184160 5.796158 3.496988 44 H 6.482187 4.455505 5.010353 7.272184 6.979236 45 H 6.352364 6.866912 8.598711 6.902043 4.858285 46 H 4.551372 5.175611 6.187480 4.603222 3.701599 47 H 8.295136 8.713887 10.414650 8.643541 6.871709 48 H 7.033064 7.476807 8.553788 6.964575 6.129807 16 17 18 19 20 16 C 0.000000 17 C 2.370439 0.000000 18 C 6.631421 6.808188 0.000000 19 C 1.384397 2.782244 7.990183 0.000000 20 C 2.756991 1.390824 8.142455 2.423809 0.000000 21 C 3.718805 4.289168 6.805281 4.477703 4.968763 22 C 6.647591 7.285158 1.372732 7.999159 8.549691 23 C 2.367948 2.385952 8.638687 1.386739 1.385789 24 C 7.903115 7.785795 1.469627 9.254260 9.154411 25 C 4.860668 4.329609 7.236735 5.528417 5.054262 26 C 9.117117 9.144844 2.510091 10.482220 10.509846 27 C 8.096632 7.560291 2.478798 9.398622 8.932479 28 C 10.309839 10.136081 3.778533 11.667593 11.514239 29 C 9.415928 8.726854 3.758259 10.700761 10.088610 30 C 10.449916 9.954926 4.270774 11.773027 11.329238 31 C 11.794290 11.171379 5.699848 13.102902 12.535922 32 H 2.737398 3.839851 4.307183 3.962921 4.804896 33 H 4.134196 4.488571 3.601217 5.466091 5.744533 34 H 2.891733 4.130840 4.753246 4.170986 5.125704 35 H 4.567352 3.837795 4.079392 5.587928 4.993036 36 H 3.379404 2.987602 5.339382 4.159450 3.834437 37 H 4.550626 4.618773 4.296407 5.510381 5.565378 38 H 4.019975 2.912292 4.911643 5.076967 4.231235 39 H 3.349932 1.084243 6.597690 3.866395 2.150149 40 H 2.152639 3.865558 8.641958 1.083364 3.409746 41 H 3.840970 2.165673 8.912695 3.399012 1.084077 42 H 3.642353 4.776957 7.076921 4.328150 5.335302 43 H 7.565520 8.324511 2.218382 8.906214 9.575603 44 H 5.748851 4.880673 7.944418 6.311276 5.510796 45 H 9.243486 9.539281 2.743503 10.610732 10.878092 46 H 7.329124 6.596395 2.663011 8.586541 7.957565 47 H 11.243768 11.168058 4.655573 12.610177 12.544846 48 H 9.753636 8.807029 4.626348 10.983811 10.135773 21 22 23 24 25 21 C 0.000000 22 C 6.858912 0.000000 23 C 5.029479 8.838370 0.000000 24 C 7.792613 2.538748 9.790572 0.000000 25 C 2.086392 7.652504 5.590187 7.922692 0.000000 26 C 8.851438 3.030382 11.093132 1.402083 9.054714 27 C 7.932651 3.772498 9.743910 1.401797 7.706023 28 C 9.882214 4.412783 12.194783 2.423613 9.871073 29 C 9.065594 4.954889 10.976501 2.423713 8.645527 30 C 9.984258 5.218402 12.147778 2.801383 9.689438 31 C 11.207764 6.623957 13.417113 4.230476 10.761868 32 H 4.929269 4.214135 4.829349 5.685353 6.023703 33 H 3.208712 3.810426 6.127886 4.617356 3.868191 34 H 2.646818 4.573990 5.115592 6.012452 4.133028 35 H 6.381478 4.856431 5.739558 4.877840 6.504321 36 H 6.127319 5.779519 4.326242 6.384561 6.556123 37 H 6.989269 4.637754 5.936946 5.353204 7.576938 38 H 3.679763 5.651098 5.130347 5.594507 3.147516 39 H 4.684818 7.266119 3.374204 7.405877 4.285880 40 H 4.982266 8.499910 2.161476 9.969959 6.270134 41 H 5.760740 9.423315 2.143364 9.828749 5.529108 42 H 1.081261 6.923734 5.118618 8.180953 3.146170 43 H 7.594863 1.080574 9.809194 2.948011 8.457046 44 H 3.131719 8.474577 6.179321 8.489408 1.081295 45 H 9.020178 2.735103 11.339442 2.163379 9.450531 46 H 7.311363 4.032207 8.834442 2.144711 6.977689 47 H 10.745406 5.075566 13.187405 3.407525 10.794236 48 H 9.379728 5.896468 11.127615 3.407679 8.730454 26 27 28 29 30 26 C 0.000000 27 C 2.413352 0.000000 28 C 1.384486 2.787693 0.000000 29 C 2.787214 1.385415 2.424764 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717218 3.718858 2.451897 2.453046 1.429094 32 H 6.806677 6.132908 8.072652 7.511255 8.386437 33 H 5.708238 4.907630 6.802867 6.144304 6.995847 34 H 7.046335 6.460775 8.261817 7.767041 8.585601 35 H 6.210578 4.666922 7.148836 5.851450 7.000165 36 H 7.675806 6.348650 8.731779 7.586192 8.698069 37 H 6.506465 5.547260 7.602851 6.796390 7.734671 38 H 6.923520 5.233918 7.772221 6.307143 7.508812 39 H 8.794300 7.001001 9.677529 8.075029 9.362660 40 H 11.139091 10.222991 12.373520 11.552573 12.568846 41 H 11.209048 9.477000 12.140739 10.555257 11.848420 42 H 9.171589 8.483398 10.283613 9.673033 10.517063 43 H 2.924594 4.318387 4.259791 5.319250 5.300333 44 H 9.620277 8.122172 10.324465 8.939121 10.016241 45 H 1.085191 3.402907 2.131311 3.872302 3.388455 46 H 3.391126 1.084361 3.871949 2.149480 3.399065 47 H 2.147625 3.872470 1.084795 3.406751 2.156975 48 H 3.872095 2.148431 3.406917 1.084895 2.155948 31 32 33 34 35 31 C 0.000000 32 H 9.786526 0.000000 33 H 8.311607 3.267953 0.000000 34 H 9.946075 2.606812 1.780840 0.000000 35 H 8.241661 3.058889 4.235999 4.729362 0.000000 36 H 9.976046 2.501627 4.708837 4.530435 1.776864 37 H 9.043479 2.479582 4.850435 4.872736 1.774778 38 H 8.674082 4.031666 2.578976 3.457732 3.465979 39 H 10.510377 4.294649 4.522941 4.587773 3.518104 40 H 13.925492 4.492722 6.144090 4.650075 6.463226 41 H 12.992148 5.782405 6.599059 6.127668 5.550976 42 H 11.787373 4.886557 3.596463 2.547349 6.813439 43 H 6.635367 5.148398 4.650963 5.354893 5.913565 44 H 10.990950 6.956157 4.760828 5.185099 7.101453 45 H 4.581250 6.840225 5.913457 7.066192 6.677265 46 H 4.599560 5.560281 4.419101 5.953786 3.807421 47 H 2.671930 8.952779 7.692693 9.102611 8.169145 48 H 2.674015 8.039532 6.635696 8.292753 6.068494 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971399 4.806460 0.000000 39 H 3.124488 4.674997 2.428615 0.000000 40 H 4.971100 6.163844 6.053540 4.949664 0.000000 41 H 4.496172 6.265527 4.783759 2.503058 4.297202 42 H 6.390839 7.161716 4.508390 5.347549 4.611253 43 H 6.816806 5.600636 6.644517 8.326998 9.338630 44 H 7.239410 8.323890 3.672628 4.672864 7.087255 45 H 7.988882 6.719522 7.451207 9.300775 11.178520 46 H 5.513908 4.932496 4.322947 5.981025 9.463431 47 H 9.719144 8.517702 8.802942 10.735898 13.278234 48 H 7.830261 7.209026 6.394128 8.049087 11.893633 41 42 43 44 45 41 H 0.000000 42 H 6.216402 0.000000 43 H 10.468460 7.587750 0.000000 44 H 5.796695 4.162823 9.281050 0.000000 45 H 11.648581 9.217364 2.265009 10.098790 0.000000 46 H 8.456079 7.926369 4.785222 7.369231 4.294130 47 H 13.192799 11.099710 4.712142 11.254542 2.455970 48 H 10.498161 10.077279 6.340716 8.904030 4.957155 46 47 48 46 H 0.000000 47 H 4.956738 0.000000 48 H 2.484160 4.301298 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757807 0.0627624 0.0597916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8191223222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000010 -0.000006 -0.000016 Rot= 1.000000 0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1616 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2628 2175. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000756 -0.000001252 -0.000000513 2 9 0.000000519 -0.000001044 -0.000000378 3 9 -0.000000090 0.000000313 -0.000000272 4 8 -0.000000054 0.000001168 0.000000685 5 7 -0.000000303 0.000000586 0.000000232 6 7 -0.000000268 -0.000000544 -0.000000516 7 7 0.000000163 -0.000000002 0.000001309 8 7 -0.000000524 -0.000000986 0.000002462 9 7 -0.000000211 0.000001283 0.000000129 10 6 -0.000000377 -0.000000124 -0.000000423 11 6 0.000000351 -0.000000452 -0.000001035 12 6 -0.000000126 -0.000000987 0.000000370 13 6 0.000000297 0.000000024 0.000001272 14 6 -0.000000094 0.000000951 -0.000000732 15 6 -0.000000282 0.000000058 -0.000001229 16 6 0.000000637 -0.000000244 -0.000000782 17 6 -0.000000093 0.000000669 -0.000000044 18 6 0.000000959 -0.000000001 -0.000000135 19 6 -0.000000581 -0.000000440 -0.000000874 20 6 0.000000130 0.000000819 -0.000000217 21 6 -0.000000671 -0.000000188 0.000001987 22 6 -0.000000153 -0.000001032 -0.000001066 23 6 -0.000000073 -0.000000006 0.000000744 24 6 -0.000000211 -0.000000146 -0.000000605 25 6 0.000000585 -0.000001079 0.000002079 26 6 -0.000000565 -0.000000352 -0.000000666 27 6 -0.000000021 0.000000237 0.000000859 28 6 0.000000414 0.000000319 -0.000000928 29 6 -0.000000059 0.000001091 -0.000000402 30 6 -0.000000460 0.000000408 0.000000430 31 6 0.000000656 0.000001263 -0.000000239 32 1 -0.000000154 -0.000000830 -0.000000792 33 1 0.000000020 -0.000000618 0.000000456 34 1 0.000000013 -0.000000958 0.000000585 35 1 -0.000000011 0.000000717 -0.000000971 36 1 -0.000000045 0.000000435 -0.000001354 37 1 0.000000339 0.000000146 -0.000001761 38 1 0.000000022 0.000000716 0.000000365 39 1 -0.000000312 0.000001088 0.000000059 40 1 0.000000229 -0.000000761 -0.000000430 41 1 -0.000000038 0.000001254 0.000000230 42 1 0.000000032 -0.000001641 0.000001511 43 1 0.000000080 -0.000001520 -0.000000760 44 1 -0.000000377 0.000000349 0.000002480 45 1 0.000000181 -0.000000814 -0.000000656 46 1 -0.000000229 0.000000871 -0.000000233 47 1 0.000000014 -0.000000198 -0.000000501 48 1 -0.000000013 0.000001450 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002480 RMS 0.000000760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000919 RMS 0.000000244 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= -2.00D-09 DEPred=-2.17D-09 R= 9.24D-01 Trust test= 9.24D-01 RLast= 1.05D-03 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00139 0.00295 0.00314 0.00416 0.00535 Eigenvalues --- 0.00757 0.00966 0.01274 0.01353 0.01494 Eigenvalues --- 0.01799 0.01879 0.01994 0.02055 0.02074 Eigenvalues --- 0.02135 0.02142 0.02166 0.02173 0.02181 Eigenvalues --- 0.02182 0.02204 0.02211 0.02217 0.02239 Eigenvalues --- 0.02248 0.02269 0.02276 0.02293 0.02371 Eigenvalues --- 0.02436 0.02484 0.02519 0.02878 0.03907 Eigenvalues --- 0.04813 0.04897 0.05232 0.05538 0.05629 Eigenvalues --- 0.05709 0.05785 0.05955 0.06421 0.06560 Eigenvalues --- 0.07033 0.08132 0.08378 0.09388 0.12572 Eigenvalues --- 0.14610 0.15090 0.15773 0.15961 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16019 0.16092 0.16160 0.17060 0.17224 Eigenvalues --- 0.17771 0.18970 0.19848 0.22004 0.22289 Eigenvalues --- 0.22665 0.22966 0.23332 0.23902 0.24137 Eigenvalues --- 0.24395 0.24614 0.24787 0.24973 0.25027 Eigenvalues --- 0.25101 0.25682 0.25851 0.26806 0.26920 Eigenvalues --- 0.27755 0.28736 0.29182 0.30315 0.30972 Eigenvalues --- 0.32098 0.32924 0.33755 0.34455 0.34490 Eigenvalues --- 0.34510 0.34595 0.34777 0.35200 0.35365 Eigenvalues --- 0.35404 0.35407 0.35437 0.35490 0.35533 Eigenvalues --- 0.35552 0.35634 0.35843 0.35949 0.36025 Eigenvalues --- 0.36570 0.41478 0.41774 0.42435 0.42454 Eigenvalues --- 0.43016 0.44600 0.44670 0.45521 0.46475 Eigenvalues --- 0.46756 0.47378 0.47613 0.47628 0.48138 Eigenvalues --- 0.48765 0.49330 0.49563 0.51885 0.52204 Eigenvalues --- 0.53469 0.54071 0.55629 0.56823 0.61753 Eigenvalues --- 0.64522 0.65163 1.26647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.86250397D-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: 0.87349 0.12651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 -0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 -0.00000 0.00000 0.00000 2.55483 R4 2.52788 0.00000 -0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 -0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 -0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 0.00000 2.45073 R11 2.59983 0.00000 -0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000476 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-8.035455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741949 -1.722706 2.571848 2 9 0 -3.563211 -1.079023 1.751151 3 9 0 -7.003424 -1.085889 -1.415163 4 8 0 -0.861046 0.261812 -1.267200 5 7 0 -2.107401 2.032399 0.712558 6 7 0 1.542991 -1.031354 0.240428 7 7 0 -1.803197 2.730184 -0.401219 8 7 0 -3.486627 3.731695 0.713685 9 7 0 8.625008 0.979120 -1.666830 10 6 0 -1.548488 -0.219672 -0.143567 11 6 0 -0.888595 -1.574673 0.260124 12 6 0 -1.410687 0.799481 1.010316 13 6 0 -3.027494 -0.455811 -0.472252 14 6 0 -0.801818 -2.523297 -0.936539 15 6 0 0.472853 -1.398011 0.874651 16 6 0 -3.961874 -0.871102 0.476149 17 6 0 -3.506023 -0.266418 -1.770077 18 6 0 2.642425 -0.977855 1.065737 19 6 0 -5.299028 -1.089448 0.191716 20 6 0 -4.839473 -0.473295 -2.106981 21 6 0 -3.113869 2.640292 1.359481 22 6 0 2.393891 -1.320083 2.371686 23 6 0 -5.716083 -0.881624 -1.114392 24 6 0 3.935405 -0.568208 0.499879 25 6 0 -2.659986 3.737380 -0.356158 26 6 0 5.118486 -0.610015 1.251152 27 6 0 3.993889 -0.121267 -0.827471 28 6 0 6.324503 -0.212767 0.699322 29 6 0 5.195571 0.277602 -1.389824 30 6 0 6.370466 0.235329 -0.628196 31 6 0 7.613566 0.645454 -1.201617 32 1 0 -1.537109 -2.017811 1.022844 33 1 0 -0.349840 1.024234 1.148825 34 1 0 -1.820074 0.405588 1.940708 35 1 0 -0.139138 -2.106864 -1.696449 36 1 0 -1.790179 -2.680218 -1.376178 37 1 0 -0.406816 -3.491984 -0.619589 38 1 0 -1.040627 1.219519 -1.328226 39 1 0 -2.795521 0.044821 -2.527640 40 1 0 -5.988122 -1.409981 0.963781 41 1 0 -5.199834 -0.323433 -3.118369 42 1 0 -3.530501 2.262031 2.282769 43 1 0 3.076463 -1.352416 3.208758 44 1 0 -2.679209 4.499905 -1.122568 45 1 0 5.103993 -0.963485 2.277060 46 1 0 3.078100 -0.091552 -1.407372 47 1 0 7.235356 -0.249670 1.287341 48 1 0 5.231978 0.623903 -2.417319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429704 0.000000 3 F 8.734563 4.675538 0.000000 4 O 4.609360 4.267315 6.290230 0.000000 5 N 5.067205 3.588733 6.182391 2.933908 0.000000 6 N 2.560304 5.325210 8.705467 3.118431 4.789034 7 N 5.928333 4.715973 6.529384 2.780365 1.349052 8 N 7.147315 4.921911 6.333164 4.780969 2.188578 9 N 9.349271 12.824634 15.766277 9.521526 11.043345 10 C 3.857291 2.896127 5.667770 1.402481 2.473288 11 C 2.832782 3.102000 6.358980 2.388756 3.834207 12 C 3.665195 2.951436 6.380930 2.403803 1.447120 13 C 5.008021 2.370424 4.134500 2.416696 2.905432 14 C 3.915730 4.115204 6.383975 2.805294 5.017811 15 C 1.748805 4.142441 7.825303 3.020236 4.295543 16 C 5.219497 1.351960 3.588066 3.733349 3.453299 17 C 6.246468 3.614229 3.609613 2.743686 3.661172 18 C 2.536726 6.244193 9.960368 4.387902 5.634466 19 C 6.523760 2.333454 2.342443 4.863129 4.494851 20 C 7.389503 4.108642 2.352991 4.132008 4.657523 21 C 5.947514 3.766778 6.059019 4.199027 1.342022 22 C 1.712040 5.994184 10.134327 5.132105 5.852646 23 C 7.483447 3.589591 1.337697 4.990208 4.985164 24 C 3.977949 7.619440 11.117255 5.178557 6.582089 25 C 7.068163 5.334258 6.576539 4.018178 2.086735 26 C 4.704932 8.708721 12.420804 6.546524 7.712708 27 C 4.969415 8.042161 11.055169 4.889838 6.650993 28 C 6.078748 9.981165 13.522834 7.464888 8.725706 29 C 6.287354 9.403320 12.274983 6.057879 7.799533 30 C 6.764199 10.298872 13.462016 7.259739 8.769339 31 C 8.189404 11.688157 14.720718 8.483545 10.004243 32 H 2.771392 2.348797 6.057470 3.301218 4.101915 33 H 3.280652 3.887447 7.436184 2.584530 2.072618 34 H 3.389976 2.297505 6.352439 3.351280 2.058501 35 H 4.375186 4.966556 6.945497 2.513172 5.177921 36 H 4.787005 3.935437 5.451727 3.087184 5.164514 37 H 3.825609 4.626621 7.066644 3.836236 5.931728 38 H 5.200466 4.596661 6.393544 0.976308 2.442043 39 H 6.453110 4.490037 4.496949 2.319049 3.863011 40 H 6.926582 2.570930 2.606770 5.836016 5.193563 41 H 8.345138 5.192463 2.595224 4.753358 5.457938 42 H 5.849405 3.383243 6.078196 4.871257 2.131551 43 H 2.448004 6.803282 11.093052 6.176076 6.675360 44 H 8.004619 6.337520 7.070046 4.613900 3.127817 45 H 4.437425 8.683913 12.658476 7.045908 7.964118 46 H 4.894125 7.420134 10.130444 3.957447 5.991217 47 H 6.781159 10.840295 14.517080 8.505235 9.634589 48 H 7.110466 9.880863 12.394868 6.211186 8.102250 6 7 8 9 10 6 N 0.000000 7 N 5.075220 0.000000 8 N 6.943174 2.253879 0.000000 9 N 7.604907 10.649670 12.646550 0.000000 10 C 3.219242 2.972022 4.483811 10.356517 0.000000 11 C 2.491625 4.450355 5.925624 10.037114 1.560273 12 C 3.559339 2.423657 3.604913 10.388193 1.545674 13 C 4.661383 3.413871 4.376352 11.801138 1.533380 14 C 3.018157 5.374792 7.004024 10.082921 2.548138 15 C 1.296870 4.883671 6.482073 8.863832 2.551679 16 C 5.512240 4.289396 4.633360 12.901368 2.575431 17 C 5.488151 3.708505 4.706842 12.195242 2.545518 18 C 1.375774 5.972024 7.737511 6.862068 4.427303 19 C 6.842439 5.211717 5.176936 14.199012 3.864644 20 C 6.823313 4.731900 5.241020 13.549741 3.840560 21 C 6.034866 2.196817 1.321802 12.235983 3.590121 22 C 2.312933 6.458268 7.927794 7.773209 4.804139 23 C 7.385940 5.372564 5.440133 14.471851 4.330073 24 C 2.450605 6.680040 8.580293 5.392701 5.532503 25 C 6.384493 1.323088 1.352010 11.690891 4.115687 26 C 3.739419 7.861104 9.653355 4.830701 6.822473 27 C 2.824105 6.474463 8.554449 4.833491 5.585280 28 C 4.872733 8.713878 10.574368 3.508788 7.917986 29 C 4.208613 7.481661 9.577894 3.511396 6.876246 30 C 5.065917 8.548953 10.544548 2.591321 7.946806 31 C 6.460887 9.677922 11.679364 1.162227 9.263431 32 H 3.327505 4.964093 6.078899 10.930900 2.143350 33 H 2.938271 2.724913 4.166428 9.406266 2.157391 34 H 4.033108 3.299797 3.917394 11.065397 2.192923 35 H 2.781684 5.276717 7.148650 9.291632 2.821206 36 H 4.054897 5.497560 6.953998 11.043159 2.762613 37 H 3.255161 6.380669 7.965198 10.132193 3.498290 38 H 3.768579 1.929498 4.057504 9.674552 1.931996 39 H 5.257665 3.566167 4.957505 11.490970 2.703489 40 H 7.575240 6.042995 5.723361 15.038999 4.727940 41 H 7.566264 5.314567 5.836418 13.961729 4.710896 42 H 6.384189 3.225917 2.150316 12.845295 3.996791 43 H 3.356427 7.315097 8.668778 7.745564 5.823347 44 H 7.090808 2.102297 2.147998 11.852320 4.950897 45 H 4.102830 8.278022 9.914010 5.632543 7.118159 46 H 2.440293 5.727268 7.887442 5.655249 4.797805 47 H 5.840383 9.665723 11.451692 3.488292 8.899680 48 H 4.838607 7.615429 9.771163 3.493146 7.201131 11 12 13 14 15 11 C 0.000000 12 C 2.544007 0.000000 13 C 2.522522 2.527416 0.000000 14 C 1.529517 3.898950 3.073059 0.000000 15 C 1.504125 2.897429 3.867081 2.484243 0.000000 16 C 3.160178 3.095923 1.394631 3.835543 4.483664 17 C 3.561485 3.641039 1.396141 3.619532 4.909841 18 C 3.670600 4.426026 5.897959 4.273208 2.218127 19 C 4.437571 4.399699 2.449942 4.853223 5.820328 20 C 4.735574 4.805630 2.440474 4.677083 6.161658 21 C 4.891457 2.532061 3.598411 6.105730 5.422870 22 C 3.911294 4.562969 6.182748 4.754433 2.436714 23 C 5.066977 5.086938 2.796815 5.184277 6.521187 24 C 4.933704 5.541824 7.031333 5.322307 3.580265 25 C 5.633430 3.472643 4.210866 6.556348 6.140180 26 C 6.164229 6.683919 8.327718 6.595198 4.727007 27 C 5.209022 5.782273 7.038318 5.364741 4.114000 28 C 7.353671 7.807338 9.428230 7.668053 5.973053 29 C 6.570413 7.048097 8.306541 6.634694 5.499054 30 C 7.533870 7.971783 9.424630 7.690693 6.301444 31 C 8.907996 9.292659 10.722729 8.996107 7.712096 32 H 1.094844 2.820155 2.626100 2.152986 2.108568 33 H 2.798993 1.093204 3.462406 4.139806 2.572793 34 H 2.759247 1.090128 2.832358 4.230102 3.105955 35 H 2.161734 4.170162 3.545029 1.090882 2.736340 36 H 2.170846 4.236470 2.701114 1.093053 3.439710 37 H 2.163814 4.699044 4.013478 1.093086 2.718694 38 H 3.217682 2.404611 2.736250 3.770825 3.740956 39 H 3.745765 3.873553 2.128159 3.619625 4.933520 40 H 5.150479 5.082992 3.426070 5.634576 6.461601 41 H 5.618416 5.715296 3.426152 5.379807 7.019850 42 H 5.078490 2.872596 3.902541 6.380362 5.604065 43 H 4.946264 5.440434 7.184151 5.796164 3.496988 44 H 6.482178 4.455501 5.010324 7.272178 6.979240 45 H 6.352377 6.866858 8.598693 6.902089 4.858294 46 H 4.551358 5.175747 6.187521 4.603133 3.701591 47 H 8.295142 8.713869 10.414641 8.643563 6.871713 48 H 7.033054 7.476931 8.553826 6.964500 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631424 6.808186 0.000000 19 C 1.384397 2.782244 7.990184 0.000000 20 C 2.756990 1.390824 8.142452 2.423808 0.000000 21 C 3.718774 4.289159 6.805306 4.477673 4.968752 22 C 6.647586 7.285149 1.372732 7.999154 8.549682 23 C 2.367949 2.385952 8.638685 1.386739 1.385789 24 C 7.903122 7.785797 1.469627 9.254264 9.154410 25 C 4.860633 4.329590 7.236767 5.528379 5.054239 26 C 9.117112 9.144836 2.510092 10.482216 10.509838 27 C 8.096657 7.560308 2.478797 9.398640 8.932489 28 C 10.309839 10.136077 3.778534 11.667592 11.514234 29 C 9.415953 8.726871 3.758258 10.700780 10.088620 30 C 10.449930 9.954933 4.270775 11.773036 11.329241 31 C 11.794306 11.171388 5.699849 13.102914 12.535927 32 H 2.737390 3.839845 4.307186 3.962911 4.804887 33 H 4.134197 4.488570 3.601238 5.466093 5.744534 34 H 2.891743 4.130853 4.753250 4.170998 5.125719 35 H 4.567341 3.837783 4.079390 5.587912 4.993019 36 H 3.379390 2.987592 5.339379 4.159430 3.834420 37 H 4.550615 4.618764 4.296398 5.510365 5.565363 38 H 4.019969 2.912287 4.911658 5.076961 4.231230 39 H 3.349931 1.084243 6.597688 3.866395 2.150148 40 H 2.152640 3.865558 8.641960 1.083364 3.409745 41 H 3.840969 2.165672 8.912689 3.399012 1.084077 42 H 3.642318 4.776947 7.076938 4.328118 5.335291 43 H 7.565515 8.324501 2.218383 8.906208 9.575593 44 H 5.748812 4.880648 7.944453 6.311233 5.510765 45 H 9.243471 9.539266 2.743506 10.610719 10.878079 46 H 7.329160 6.596424 2.663009 8.586568 7.957584 47 H 11.243761 11.168048 4.655575 12.610170 12.544836 48 H 9.753672 8.807057 4.626348 10.983839 10.135792 21 22 23 24 25 21 C 0.000000 22 C 6.858903 0.000000 23 C 5.029459 8.838364 0.000000 24 C 7.792666 2.538749 9.790574 0.000000 25 C 2.086391 7.652499 5.590156 7.922757 0.000000 26 C 8.851434 3.030381 11.093127 1.402083 9.054717 27 C 7.932792 3.772501 9.743923 1.401797 7.706189 28 C 9.882238 4.412785 12.194780 2.423614 9.871107 29 C 9.065747 4.954893 10.976514 2.423714 8.645710 30 C 9.984353 5.218405 12.147784 2.801383 9.689553 31 C 11.207875 6.623960 13.417121 4.230477 10.762002 32 H 4.929241 4.214138 4.829340 5.685354 6.023680 33 H 3.208719 3.810416 6.127888 4.617394 3.868192 34 H 2.646816 4.573968 5.115608 6.012471 4.133024 35 H 6.381475 4.856437 5.739541 4.877829 6.504325 36 H 6.127301 5.779524 4.326222 6.384552 6.556110 37 H 6.989253 4.637763 5.936929 5.353183 7.576930 38 H 3.679768 5.651092 5.130343 5.594536 3.147517 39 H 4.684818 7.266110 3.374204 7.405880 4.285872 40 H 4.982231 8.499907 2.161475 9.969964 6.270093 41 H 5.760734 9.423305 2.143365 9.828745 5.529090 42 H 1.081261 6.923718 5.118598 8.180997 3.146170 43 H 7.594850 1.080574 9.809187 2.948014 8.457038 44 H 3.131718 8.474575 6.179282 8.489478 1.081295 45 H 9.020111 2.735099 11.339431 2.163380 9.450467 46 H 7.311561 4.032209 8.834462 2.144710 6.977922 47 H 10.745395 5.075566 13.187398 3.407526 10.794232 48 H 9.379936 5.896473 11.127636 3.407679 8.730705 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787693 0.000000 29 C 2.787214 1.385415 2.424764 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717218 3.718858 2.451896 2.453047 1.429095 32 H 6.806685 6.132902 8.072658 7.511249 8.386437 33 H 5.708224 4.907739 6.802873 6.144410 6.995905 34 H 7.046314 6.460848 8.261812 7.767116 8.585640 35 H 6.210597 4.666865 7.148844 5.851394 7.000141 36 H 7.675823 6.348603 8.731786 7.586144 8.698048 37 H 6.506488 5.547176 7.602858 6.796306 7.734630 38 H 6.923515 5.234006 7.772229 6.307231 7.508860 39 H 8.794293 7.001018 9.677525 8.075046 9.362666 40 H 11.139087 10.223010 12.373521 11.552592 12.568857 41 H 11.209039 9.477005 12.140731 10.555262 11.848419 42 H 9.171579 8.483523 10.283630 9.673171 10.517148 43 H 2.924591 4.318395 4.259792 5.319260 5.300340 44 H 9.620285 8.122350 10.324505 8.939320 10.016369 45 H 1.085190 3.402906 2.131310 3.872302 3.388455 46 H 3.391125 1.084361 3.871949 2.149480 3.399065 47 H 2.147626 3.872469 1.084795 3.406750 2.156974 48 H 3.872095 2.148432 3.406917 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786525 0.000000 33 H 8.311672 3.267953 0.000000 34 H 9.946120 2.606800 1.780840 0.000000 35 H 8.241634 3.058889 4.236006 4.729362 0.000000 36 H 9.976021 2.501626 4.708841 4.530433 1.776864 37 H 9.043433 2.479583 4.850439 4.872728 1.774777 38 H 8.674136 4.031666 2.578973 3.457738 3.465991 39 H 10.510385 4.294646 4.522941 4.587786 3.518096 40 H 13.925505 4.492712 6.144093 4.650086 6.463211 41 H 12.992148 5.782396 6.599060 6.127684 5.550957 42 H 11.787473 4.886520 3.596468 2.547342 6.813426 43 H 6.635374 5.148400 4.650951 5.354867 5.913572 44 H 10.991100 6.956135 4.760828 5.185095 7.101458 45 H 4.581249 6.840241 5.913394 7.066130 6.677312 46 H 4.599561 5.560268 4.419264 5.953897 3.807318 47 H 2.671928 8.952788 7.692672 9.102585 8.169169 48 H 2.674016 8.039522 6.635837 8.292858 6.068412 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971408 4.806469 0.000000 39 H 3.124487 4.674993 2.428614 0.000000 40 H 4.971080 6.163828 6.053535 4.949664 0.000000 41 H 4.496155 6.265511 4.783755 2.503056 4.297201 42 H 6.390810 7.161689 4.508391 5.347546 4.611215 43 H 6.816811 5.600646 6.644509 8.326988 9.338627 44 H 7.239397 8.323884 3.672626 4.672851 7.087208 45 H 7.988925 6.719591 7.451171 9.300760 11.178510 46 H 5.513829 4.932361 4.323087 5.981056 9.463457 47 H 9.719166 8.517733 8.802931 10.735888 13.278230 48 H 7.830190 7.208908 6.394252 8.049115 11.893661 41 42 43 44 45 41 H 0.000000 42 H 6.216397 0.000000 43 H 10.468449 7.587731 0.000000 44 H 5.796668 4.162823 9.281046 0.000000 45 H 11.648569 9.217292 2.264995 10.098729 0.000000 46 H 8.456091 7.926544 4.785231 7.369478 4.294129 47 H 13.192788 11.099694 4.712141 11.254542 2.455969 48 H 10.498172 10.077467 6.340727 8.904305 4.957154 46 47 48 46 H 0.000000 47 H 4.956738 0.000000 48 H 2.484162 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757824 0.0627619 0.0597916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8192915637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 367 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2618 188. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 -0.000001037 -0.000000972 2 9 0.000000105 -0.000001059 -0.000000149 3 9 -0.000000695 0.000000215 -0.000000380 4 8 -0.000000127 0.000000611 0.000000256 5 7 -0.000000704 0.000000001 0.000001694 6 7 -0.000000228 -0.000000461 -0.000000041 7 7 -0.000000536 0.000000316 0.000001867 8 7 0.000000316 -0.000000724 0.000002135 9 7 -0.000000690 0.000001156 0.000000379 10 6 -0.000000225 -0.000000570 0.000000475 11 6 0.000000418 -0.000000181 -0.000001020 12 6 0.000000022 -0.000000951 0.000000062 13 6 -0.000000121 0.000000175 -0.000000293 14 6 -0.000000113 0.000000709 -0.000000933 15 6 0.000000217 -0.000000140 -0.000000911 16 6 0.000000825 -0.000000296 -0.000000276 17 6 0.000000110 0.000000780 0.000000384 18 6 0.000000323 0.000000068 -0.000000443 19 6 -0.000001009 -0.000000478 -0.000000889 20 6 -0.000000172 0.000000742 -0.000000052 21 6 0.000000268 -0.000001518 0.000001309 22 6 0.000000135 -0.000001323 -0.000000854 23 6 0.000001129 0.000000302 0.000000526 24 6 0.000000070 -0.000000175 -0.000000584 25 6 -0.000000211 0.000000259 0.000001274 26 6 -0.000000024 -0.000000148 -0.000000908 27 6 -0.000000030 0.000000446 0.000000402 28 6 -0.000000364 -0.000000047 -0.000000708 29 6 0.000000106 0.000001021 0.000000049 30 6 -0.000000414 0.000000509 0.000000158 31 6 0.000000972 0.000001432 -0.000000538 32 1 0.000000281 -0.000000926 -0.000000815 33 1 0.000000056 -0.000000464 0.000000614 34 1 -0.000000042 -0.000001084 0.000000487 35 1 0.000000015 0.000000779 -0.000001020 36 1 0.000000033 0.000000471 -0.000001298 37 1 0.000000291 0.000000198 -0.000001828 38 1 0.000000051 0.000000725 0.000000634 39 1 -0.000000269 0.000001039 0.000000174 40 1 0.000000306 -0.000000833 -0.000000259 41 1 -0.000000050 0.000001252 0.000000247 42 1 -0.000000048 -0.000001239 0.000001345 43 1 0.000000267 -0.000001454 -0.000000746 44 1 -0.000000451 0.000000598 0.000002428 45 1 0.000000187 -0.000000941 -0.000000474 46 1 -0.000000134 0.000000960 -0.000000275 47 1 0.000000107 -0.000000255 -0.000000365 48 1 -0.000000130 0.000001539 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000721 RMS 0.000000173 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -7.69D-11 DEPred=-8.04D-11 R= 9.56D-01 Trust test= 9.56D-01 RLast= 2.02D-04 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00135 0.00276 0.00313 0.00413 0.00540 Eigenvalues --- 0.00755 0.00971 0.01245 0.01392 0.01504 Eigenvalues --- 0.01801 0.01870 0.01973 0.02054 0.02074 Eigenvalues --- 0.02135 0.02143 0.02163 0.02174 0.02182 Eigenvalues --- 0.02183 0.02200 0.02211 0.02217 0.02239 Eigenvalues --- 0.02248 0.02269 0.02276 0.02295 0.02395 Eigenvalues --- 0.02444 0.02471 0.02520 0.02881 0.03912 Eigenvalues --- 0.04850 0.04888 0.05233 0.05539 0.05629 Eigenvalues --- 0.05704 0.05806 0.05992 0.06449 0.06559 Eigenvalues --- 0.07172 0.08189 0.08371 0.09391 0.12656 Eigenvalues --- 0.14803 0.15021 0.15776 0.15961 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16011 Eigenvalues --- 0.16022 0.16083 0.16142 0.17021 0.17203 Eigenvalues --- 0.17900 0.19022 0.20340 0.21985 0.22202 Eigenvalues --- 0.22638 0.22881 0.23222 0.23867 0.24095 Eigenvalues --- 0.24358 0.24643 0.24825 0.24963 0.25019 Eigenvalues --- 0.25149 0.25496 0.25858 0.26721 0.26772 Eigenvalues --- 0.27742 0.28739 0.29304 0.30600 0.30977 Eigenvalues --- 0.32050 0.33025 0.33815 0.34454 0.34485 Eigenvalues --- 0.34521 0.34557 0.34779 0.35219 0.35357 Eigenvalues --- 0.35401 0.35408 0.35473 0.35481 0.35545 Eigenvalues --- 0.35607 0.35632 0.35813 0.35906 0.36025 Eigenvalues --- 0.36467 0.41505 0.41768 0.42406 0.42597 Eigenvalues --- 0.43025 0.44381 0.44849 0.45552 0.46434 Eigenvalues --- 0.46756 0.47332 0.47625 0.47633 0.48117 Eigenvalues --- 0.48813 0.49114 0.49633 0.50531 0.52239 Eigenvalues --- 0.53508 0.54042 0.56031 0.56901 0.61650 Eigenvalues --- 0.64501 0.65579 1.26861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.44410242D-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: 0.59302 0.40698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 -0.00000 0.00000 3.23529 R3 2.55483 0.00000 -0.00000 0.00000 0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 -0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 -0.00000 0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 -0.00000 0.00000 2.49784 R14 2.55493 -0.00000 -0.00000 0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 -0.00000 0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 0.00000 -0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 -0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 -0.00000 0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R39 2.04199 0.00000 0.00000 -0.00000 0.00000 2.04199 R40 2.64955 -0.00000 -0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 -0.00000 0.00000 0.00000 2.61806 R46 2.04914 0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04996 R49 2.64713 -0.00000 -0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 0.00000 -0.00000 0.00000 0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A3 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 -0.00000 0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 -0.00000 0.00000 2.27549 A6 1.95740 0.00000 -0.00000 0.00000 0.00000 1.95741 A7 1.79221 0.00000 0.00000 -0.00000 0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 -0.00000 0.00000 -0.00000 1.87352 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 0.00000 -0.00000 0.00000 -0.00000 1.93255 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90674 0.00000 0.00000 -0.00000 0.00000 1.90674 A14 1.92576 -0.00000 -0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 -0.00000 -0.00000 -0.00000 1.93926 A16 1.96766 0.00000 0.00000 -0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 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2.07132 0.00000 0.00000 -0.00000 0.00000 2.07132 A74 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A75 2.09176 0.00000 0.00000 0.00000 0.00000 2.09177 A76 2.10088 -0.00000 -0.00000 -0.00000 -0.00000 2.10088 A77 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09222 0.00000 0.00000 -0.00000 0.00000 2.09222 A79 2.10069 0.00000 -0.00000 0.00000 -0.00000 2.10069 A80 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A81 2.09096 -0.00000 -0.00000 -0.00000 -0.00000 2.09096 A82 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A83 2.09757 0.00000 -0.00000 0.00000 -0.00000 2.09757 A84 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 A85 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 -0.00000 -0.00000 -0.00000 0.00643 D2 3.12627 -0.00000 -0.00000 -0.00000 -0.00001 3.12627 D3 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13252 0.00000 -0.00000 0.00000 -0.00000 3.13251 D5 -2.79521 -0.00000 0.00001 -0.00000 0.00000 -2.79521 D6 -0.71523 0.00000 0.00001 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0.00410 D25 3.14034 -0.00000 -0.00000 -0.00000 -0.00000 3.14034 D26 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D27 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13886 -0.00000 -0.00000 0.00000 0.00000 3.13886 D30 -0.90634 -0.00000 0.00000 0.00000 0.00001 -0.90633 D31 1.25681 0.00000 0.00000 0.00000 0.00001 1.25682 D32 -2.97677 0.00000 0.00000 0.00000 0.00001 -2.97676 D33 -2.97694 -0.00000 0.00000 0.00000 0.00000 -2.97694 D34 -0.81379 0.00000 0.00000 0.00000 0.00001 -0.81379 D35 1.23581 0.00000 0.00000 0.00000 0.00001 1.23582 D36 1.19012 0.00000 0.00000 0.00000 0.00000 1.19013 D37 -2.92991 0.00000 0.00000 0.00000 0.00000 -2.92991 D38 -0.88031 0.00000 0.00000 0.00000 0.00000 -0.88030 D39 1.17239 0.00000 -0.00001 0.00000 -0.00000 1.17239 D40 -0.91191 0.00000 -0.00001 0.00000 -0.00000 -0.91191 D41 -3.01261 0.00000 -0.00001 0.00000 -0.00000 -3.01261 D42 -3.05965 -0.00000 -0.00001 0.00000 -0.00000 -3.05965 D43 1.13924 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0.00000 0.00000 -0.00001 -0.00000 1.06426 D62 -1.02704 0.00000 0.00000 -0.00001 -0.00000 -1.02704 D63 1.93087 0.00000 0.00001 -0.00001 0.00000 1.93087 D64 -1.23520 0.00000 0.00001 -0.00001 -0.00000 -1.23520 D65 -2.17799 0.00000 0.00001 -0.00001 0.00000 -2.17798 D66 0.93913 -0.00000 0.00001 -0.00001 -0.00000 0.93913 D67 -0.10770 -0.00000 0.00001 -0.00001 0.00000 -0.10770 D68 3.00942 -0.00000 0.00001 -0.00001 -0.00000 3.00942 D69 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D70 -3.14000 -0.00000 -0.00000 0.00000 -0.00000 -3.14000 D71 3.13637 0.00000 0.00000 -0.00000 0.00000 3.13637 D72 -0.00486 0.00000 0.00000 -0.00000 0.00000 -0.00486 D73 3.13913 0.00000 0.00000 -0.00000 0.00000 3.13913 D74 0.00639 0.00000 0.00000 -0.00000 0.00000 0.00639 D75 0.00382 -0.00000 -0.00000 0.00000 -0.00000 0.00382 D76 -3.12892 0.00000 -0.00000 0.00000 0.00000 -3.12892 D77 -3.13901 -0.00000 -0.00000 0.00000 -0.00000 -3.13901 D78 0.00279 -0.00000 -0.00000 0.00000 -0.00000 0.00279 D79 0.00223 -0.00000 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-0.00000 -0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 -0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 0.00000 -0.00000 0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.486482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722705 2.571850 2 9 0 -3.563207 -1.079014 1.751159 3 9 0 -7.003429 -1.085895 -1.415146 4 8 0 -0.861051 0.261803 -1.267207 5 7 0 -2.107401 2.032402 0.712541 6 7 0 1.542991 -1.031353 0.240431 7 7 0 -1.803200 2.730179 -0.401242 8 7 0 -3.486619 3.731704 0.713665 9 7 0 8.625008 0.979135 -1.666818 10 6 0 -1.548489 -0.219675 -0.143570 11 6 0 -0.888594 -1.574674 0.260125 12 6 0 -1.410686 0.799485 1.010306 13 6 0 -3.027496 -0.455816 -0.472250 14 6 0 -0.801815 -2.523299 -0.936537 15 6 0 0.472852 -1.398008 0.874653 16 6 0 -3.961874 -0.871100 0.476156 17 6 0 -3.506028 -0.266429 -1.770075 18 6 0 2.642425 -0.977856 1.065740 19 6 0 -5.299029 -1.089447 0.191729 20 6 0 -4.839479 -0.473307 -2.106973 21 6 0 -3.113862 2.640303 1.359465 22 6 0 2.393891 -1.320087 2.371688 23 6 0 -5.716087 -0.881629 -1.114379 24 6 0 3.935406 -0.568209 0.499883 25 6 0 -2.659985 3.737378 -0.356184 26 6 0 5.118493 -0.610062 1.251141 27 6 0 3.993883 -0.121220 -0.827451 28 6 0 6.324511 -0.212811 0.699313 29 6 0 5.195564 0.277653 -1.389802 30 6 0 6.370467 0.235335 -0.628188 31 6 0 7.613567 0.645464 -1.201608 32 1 0 -1.537107 -2.017814 1.022845 33 1 0 -0.349840 1.024240 1.148813 34 1 0 -1.820073 0.405598 1.940701 35 1 0 -0.139139 -2.106863 -1.696449 36 1 0 -1.790177 -2.680227 -1.376174 37 1 0 -0.406807 -3.491984 -0.619588 38 1 0 -1.040629 1.219510 -1.328238 39 1 0 -2.795529 0.044805 -2.527641 40 1 0 -5.988120 -1.409975 0.963799 41 1 0 -5.199843 -0.323450 -3.118360 42 1 0 -3.530492 2.262052 2.282759 43 1 0 3.076463 -1.352419 3.208760 44 1 0 -2.679211 4.499899 -1.122599 45 1 0 5.104006 -0.963573 2.277035 46 1 0 3.078088 -0.091470 -1.407342 47 1 0 7.235369 -0.249750 1.287321 48 1 0 5.231965 0.623993 -2.417284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734560 4.675538 0.000000 4 O 4.609364 4.267315 6.290229 0.000000 5 N 5.067213 3.588734 6.182388 2.933907 0.000000 6 N 2.560304 5.325208 8.705470 3.118436 4.789034 7 N 5.928341 4.715974 6.529380 2.780364 1.349053 8 N 7.147321 4.921917 6.333170 4.780970 2.188577 9 N 9.349271 12.824630 15.766285 9.521532 11.043338 10 C 3.857293 2.896127 5.667770 1.402481 2.473289 11 C 2.832782 3.102002 6.358981 2.388755 3.834209 12 C 3.665200 2.951435 6.380928 2.403803 1.447121 13 C 5.008020 2.370424 4.134501 2.416696 2.905431 14 C 3.915729 4.115210 6.383981 2.805288 5.017810 15 C 1.748805 4.142439 7.825304 3.020238 4.295544 16 C 5.219493 1.351960 3.588066 3.733348 3.453298 17 C 6.246467 3.614229 3.609614 2.743685 3.661170 18 C 2.536726 6.244190 9.960370 4.387909 5.634470 19 C 6.523756 2.333454 2.342443 4.863128 4.494850 20 C 7.389501 4.108642 2.352991 4.132008 4.657520 21 C 5.947520 3.766784 6.059022 4.199028 1.342021 22 C 1.712040 5.994180 10.134327 5.132113 5.852656 23 C 7.483443 3.589591 1.337697 4.990208 4.985161 24 C 3.977949 7.619436 11.117259 5.178564 6.582090 25 C 7.068171 5.334261 6.576539 4.018177 2.086736 26 C 4.704933 8.708723 12.420809 6.546539 7.712733 27 C 4.969414 8.042152 11.055173 4.889834 6.650964 28 C 6.078748 9.981165 13.522840 7.464902 8.725726 29 C 6.287353 9.403311 12.274988 6.057876 7.799505 30 C 6.764199 10.298868 13.462022 7.259745 8.769335 31 C 8.189405 11.688154 14.720726 8.483551 10.004237 32 H 2.771389 2.348802 6.057470 3.301218 4.101923 33 H 3.280661 3.887445 7.436182 2.584531 2.072618 34 H 3.389981 2.297503 6.352436 3.351280 2.058501 35 H 4.375188 4.966560 6.945501 2.513162 5.177915 36 H 4.787003 3.935445 5.451735 3.087181 5.164516 37 H 3.825606 4.626632 7.066654 3.836230 5.931730 38 H 5.200471 4.596662 6.393546 0.976308 2.442042 39 H 6.453111 4.490037 4.496949 2.319049 3.863010 40 H 6.926576 2.570929 2.606771 5.836015 5.193561 41 H 8.345136 5.192463 2.595223 4.753357 5.457934 42 H 5.849411 3.383252 6.078201 4.871260 2.131551 43 H 2.448005 6.803277 11.093051 6.176084 6.675371 44 H 8.004628 6.337524 7.070045 4.613900 3.127818 45 H 4.437426 8.683920 12.658482 7.045929 7.964164 46 H 4.894123 7.420120 10.130446 3.957430 5.991162 47 H 6.781160 10.840299 14.517088 8.505252 9.634622 48 H 7.110464 9.880850 12.394872 6.211175 8.102204 6 7 8 9 10 6 N 0.000000 7 N 5.075220 0.000000 8 N 6.943172 2.253878 0.000000 9 N 7.604907 10.649665 12.646534 0.000000 10 C 3.219244 2.972022 4.483815 10.356518 0.000000 11 C 2.491625 4.450356 5.925628 10.037115 1.560273 12 C 3.559338 2.423657 3.604913 10.388187 1.545674 13 C 4.661385 3.413870 4.376358 11.801141 1.533380 14 C 3.018157 5.374788 7.004027 10.082923 2.548137 15 C 1.296870 4.883672 6.482073 8.863832 2.551680 16 C 5.512240 4.289395 4.633366 12.901368 2.575430 17 C 5.488154 3.708502 4.706847 12.195250 2.545518 18 C 1.375774 5.972030 7.737512 6.862069 4.427305 19 C 6.842440 5.211715 5.176943 14.199015 3.864644 20 C 6.823317 4.731895 5.241025 13.549751 3.840560 21 C 6.034864 2.196816 1.321802 12.235969 3.590124 22 C 2.312933 6.458279 7.927801 7.773209 4.804143 23 C 7.385943 5.372561 5.440139 14.471857 4.330072 24 C 2.450605 6.680044 8.580292 5.392702 5.532505 25 C 6.384493 1.323087 1.352010 11.690883 4.115689 26 C 3.739417 7.861134 9.653381 4.830702 6.822483 27 C 2.824107 6.474434 8.554412 4.833492 5.585273 28 C 4.872732 8.713903 10.574388 3.508789 7.917994 29 C 4.208615 7.481633 9.577857 3.511396 6.876240 30 C 5.065917 8.548952 10.544539 2.591321 7.946808 31 C 6.460888 9.677919 11.679352 1.162227 9.263432 32 H 3.327504 4.964098 6.078910 10.930900 2.143351 33 H 2.938270 2.724914 4.166425 9.406259 2.157392 34 H 4.033107 3.299797 3.917394 11.065390 2.192923 35 H 2.781688 5.276707 7.148646 9.291638 2.821202 36 H 4.054899 5.497559 6.954006 11.043164 2.762614 37 H 3.255157 6.380666 7.965203 10.132190 3.498290 38 H 3.768581 1.929496 4.057505 9.674552 1.931998 39 H 5.257670 3.566164 4.957509 11.490981 2.703489 40 H 7.575240 6.042993 5.723367 15.039000 4.727939 41 H 7.566268 5.314562 5.836422 13.961741 4.710895 42 H 6.384188 3.225917 2.150316 12.845280 3.996796 43 H 3.356427 7.315110 8.668786 7.745564 5.823351 44 H 7.090810 2.102298 2.147998 11.852312 4.950900 45 H 4.102826 8.278072 9.914060 5.632544 7.118175 46 H 2.440298 5.727208 7.887376 5.655249 4.797788 47 H 5.840381 9.665762 11.451728 3.488294 8.899692 48 H 4.838610 7.615379 9.771101 3.493146 7.201119 11 12 13 14 15 11 C 0.000000 12 C 2.544009 0.000000 13 C 2.522522 2.527415 0.000000 14 C 1.529517 3.898950 3.073061 0.000000 15 C 1.504125 2.897429 3.867081 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835549 4.483662 17 C 3.561485 3.641037 1.396141 3.619532 4.909842 18 C 3.670600 4.426028 5.897961 4.273207 2.218127 19 C 4.437573 4.399697 2.449942 4.853231 5.820327 20 C 4.735574 4.805627 2.440473 4.677085 6.161659 21 C 4.891462 2.532061 3.598416 6.105733 5.422871 22 C 3.911294 4.562977 6.182749 4.754431 2.436714 23 C 5.066978 5.086935 2.796814 5.184282 6.521186 24 C 4.933704 5.541825 7.031335 5.322306 3.580265 25 C 5.633432 3.472644 4.210868 6.556346 6.140181 26 C 6.164227 6.683937 8.327726 6.595185 4.727006 27 C 5.209024 5.782250 7.038315 5.364755 4.114000 28 C 7.353669 7.807352 9.428237 7.668043 5.973052 29 C 6.570415 7.048075 8.306539 6.634707 5.499054 30 C 7.533870 7.971780 9.424633 7.690694 6.301444 31 C 8.907997 9.292654 10.722733 8.996109 7.712097 32 H 1.094844 2.820162 2.626101 2.152985 2.108568 33 H 2.798995 1.093204 3.462406 4.139806 2.572794 34 H 2.759251 1.090128 2.832356 4.230105 3.105956 35 H 2.161733 4.170158 3.545028 1.090882 2.736343 36 H 2.170846 4.236472 2.701119 1.093053 3.439710 37 H 2.163814 4.699046 4.013482 1.093086 2.718693 38 H 3.217682 2.404610 2.736252 3.770820 3.740957 39 H 3.745765 3.873552 2.128160 3.619622 4.933521 40 H 5.150480 5.082989 3.426069 5.634583 6.461599 41 H 5.618415 5.715293 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902548 6.380370 5.604067 43 H 4.946264 5.440442 7.184153 5.796162 3.496988 44 H 6.482180 4.455502 5.010326 7.272176 6.979242 45 H 6.352372 6.866891 8.598704 6.902066 4.858291 46 H 4.551363 5.175704 6.187512 4.603161 3.701594 47 H 8.295139 8.713891 10.414651 8.643546 6.871712 48 H 7.033058 7.476897 8.553820 6.964521 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631423 6.808190 0.000000 19 C 1.384398 2.782244 7.990184 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718778 4.289162 6.805307 4.477678 4.968754 22 C 6.647584 7.285152 1.372732 7.999152 8.549684 23 C 2.367948 2.385952 8.638687 1.386739 1.385789 24 C 7.903122 7.785802 1.469627 9.254265 9.154415 25 C 4.860635 4.329590 7.236771 5.528381 5.054238 26 C 9.117116 9.144846 2.510091 10.482220 10.509846 27 C 8.096652 7.560310 2.478797 9.398638 8.932493 28 C 10.309843 10.136087 3.778534 11.667597 11.514243 29 C 9.415949 8.726874 3.758258 10.700779 10.088626 30 C 10.449930 9.954940 4.270775 11.773039 11.329249 31 C 11.794307 11.171396 5.699849 13.102917 12.535936 32 H 2.737392 3.839843 4.307185 3.962912 4.804886 33 H 4.134195 4.488569 3.601241 5.466091 5.744533 34 H 2.891740 4.130850 4.753251 4.170995 5.125716 35 H 4.567343 3.837780 4.079393 5.587916 4.993018 36 H 3.379399 2.987595 5.339379 4.159440 3.834424 37 H 4.550625 4.618765 4.296392 5.510377 5.565367 38 H 4.019970 2.912290 4.911664 5.076963 4.231232 39 H 3.349931 1.084243 6.597695 3.866395 2.150147 40 H 2.152640 3.865558 8.641958 1.083364 3.409745 41 H 3.840968 2.165672 8.912694 3.399011 1.084077 42 H 3.642326 4.776952 7.076938 4.328125 5.335296 43 H 7.565513 8.324504 2.218383 8.906206 9.575595 44 H 5.748815 4.880649 7.944459 6.311235 5.510765 45 H 9.243479 9.539277 2.743505 10.610725 10.878088 46 H 7.329151 6.596421 2.663009 8.586563 7.957585 47 H 11.243768 11.168060 4.655574 12.610176 12.544847 48 H 9.753664 8.807057 4.626348 10.983836 10.135795 21 22 23 24 25 21 C 0.000000 22 C 6.858909 0.000000 23 C 5.029462 8.838363 0.000000 24 C 7.792664 2.538748 9.790577 0.000000 25 C 2.086392 7.652510 5.590156 7.922759 0.000000 26 C 8.851457 3.030383 11.093132 1.402083 9.054748 27 C 7.932758 3.772499 9.743925 1.401797 7.706155 28 C 9.882255 4.412785 12.194786 2.423614 9.871132 29 C 9.065713 4.954892 10.976517 2.423714 8.645676 30 C 9.984345 5.218405 12.147789 2.801384 9.689549 31 C 11.207864 6.623960 13.417127 4.230478 10.761995 32 H 4.929252 4.214137 4.829339 5.685353 6.023687 33 H 3.208716 3.810427 6.127886 4.617394 3.868192 34 H 2.646816 4.573973 5.115604 6.012470 4.133025 35 H 6.381472 4.856439 5.739543 4.877833 6.504316 36 H 6.127308 5.779522 4.326230 6.384552 6.556111 37 H 6.989259 4.637756 5.936937 5.353175 7.576929 38 H 3.679769 5.651101 5.130344 5.594541 3.147516 39 H 4.684821 7.266116 3.374203 7.405888 4.285871 40 H 4.982235 8.499903 2.161475 9.969963 6.270094 41 H 5.760736 9.423307 2.143365 9.828752 5.529088 42 H 1.081261 6.923723 5.118603 8.180993 3.146171 43 H 7.594857 1.080574 9.809186 2.948014 8.457051 44 H 3.131718 8.474588 6.179282 8.489483 1.081295 45 H 9.020157 2.735103 11.339437 2.163379 9.450521 46 H 7.311502 4.032207 8.834461 2.144710 6.977857 47 H 10.745427 5.075567 13.187405 3.407526 10.794273 48 H 9.379882 5.896471 11.127637 3.407679 8.730646 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806681 6.132904 8.072654 7.511251 8.386436 33 H 5.708247 4.907710 6.802889 6.144384 6.995900 34 H 7.046329 6.460827 8.261823 7.767096 8.585635 35 H 6.210588 4.666884 7.148838 5.851411 7.000147 36 H 7.675812 6.348618 8.731778 7.586159 8.698051 37 H 6.506462 5.547190 7.602836 6.796319 7.734625 38 H 6.923534 5.233990 7.772245 6.307217 7.508862 39 H 8.794305 7.001023 9.677538 8.075052 9.362676 40 H 11.139089 10.223006 12.373522 11.552589 12.568856 41 H 11.209048 9.477012 12.140742 10.555270 11.848429 42 H 9.171599 8.483490 10.283644 9.673138 10.517137 43 H 2.924594 4.318392 4.259794 5.319257 5.300339 44 H 9.620318 8.122317 10.324534 8.939286 10.016367 45 H 1.085191 3.402906 2.131310 3.872302 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872469 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786525 0.000000 33 H 8.311666 3.267960 0.000000 34 H 9.946115 2.606810 1.780840 0.000000 35 H 8.241640 3.058889 4.236002 4.729362 0.000000 36 H 9.976026 2.501624 4.708843 4.530438 1.776864 37 H 9.043430 2.479585 4.850439 4.872735 1.774777 38 H 8.674138 4.031668 2.578972 3.457738 3.465981 39 H 10.510396 4.294644 4.522942 4.587785 3.518091 40 H 13.925506 4.492714 6.144090 4.650082 6.463215 41 H 12.992159 5.782394 6.599058 6.127680 5.550956 42 H 11.787460 4.886534 3.596465 2.547343 6.813427 43 H 6.635374 5.148399 4.650962 5.354873 5.913575 44 H 10.991095 6.956142 4.760828 5.185096 7.101449 45 H 4.581250 6.840234 5.913436 7.066160 6.677295 46 H 4.599562 5.560273 4.419211 5.953860 3.807354 47 H 2.671929 8.952784 7.692699 9.102605 8.169157 48 H 2.674015 8.039525 6.635796 8.292826 6.068438 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971407 4.806463 0.000000 39 H 3.124485 4.674990 2.428616 0.000000 40 H 4.971091 6.163841 6.053536 4.949664 0.000000 41 H 4.496158 6.265514 4.783757 2.503055 4.297201 42 H 6.390822 7.161700 4.508393 5.347551 4.611222 43 H 6.816809 5.600639 6.644518 8.326994 9.338621 44 H 7.239398 8.323883 3.672626 4.672851 7.087210 45 H 7.988904 6.719550 7.451201 9.300774 11.178512 46 H 5.513858 4.932397 4.323049 5.981055 9.463451 47 H 9.719151 8.517701 8.802955 10.735903 13.278233 48 H 7.830214 7.208933 6.394224 8.049118 11.893656 41 42 43 44 45 41 H 0.000000 42 H 6.216401 0.000000 43 H 10.468452 7.587736 0.000000 44 H 5.796667 4.162823 9.281060 0.000000 45 H 11.648578 9.217334 2.265004 10.098787 0.000000 46 H 8.456095 7.926490 4.785227 7.369412 4.294129 47 H 13.192799 11.099721 4.712145 11.254589 2.455970 48 H 10.498179 10.077415 6.340723 8.904244 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757825 0.0627620 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8190770253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2431 766. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3539 3002. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000225 -0.000001273 -0.000000875 2 9 0.000000087 -0.000001044 -0.000000408 3 9 -0.000000339 0.000000267 -0.000000284 4 8 0.000000035 0.000000715 0.000000257 5 7 -0.000000195 -0.000000111 0.000001180 6 7 -0.000000216 -0.000000140 -0.000000325 7 7 -0.000000567 0.000000027 0.000001690 8 7 -0.000000426 -0.000000674 0.000002079 9 7 -0.000000334 0.000001249 0.000000218 10 6 -0.000000320 -0.000000152 0.000000191 11 6 0.000000160 -0.000000130 -0.000000783 12 6 0.000000031 -0.000000747 0.000000413 13 6 -0.000000193 0.000000005 -0.000000033 14 6 0.000000030 0.000000533 -0.000001129 15 6 0.000000269 -0.000000382 -0.000000857 16 6 0.000000468 -0.000000405 -0.000000299 17 6 0.000000151 0.000000750 0.000000347 18 6 0.000000230 -0.000000412 -0.000000617 19 6 -0.000000208 -0.000000434 -0.000000379 20 6 -0.000000084 0.000000795 -0.000000138 21 6 0.000000186 -0.000001311 0.000001597 22 6 0.000000107 -0.000001015 -0.000000682 23 6 0.000000324 0.000000183 0.000000257 24 6 0.000000049 -0.000000048 -0.000000498 25 6 0.000000315 0.000000168 0.000001723 26 6 0.000000153 -0.000000268 -0.000000601 27 6 0.000000000 0.000000636 -0.000000112 28 6 -0.000000068 0.000000096 -0.000000610 29 6 0.000000107 0.000000954 0.000000043 30 6 -0.000000107 0.000000640 -0.000000080 31 6 0.000000015 0.000001103 -0.000000071 32 1 0.000000246 -0.000000688 -0.000000884 33 1 -0.000000039 -0.000000594 0.000000581 34 1 0.000000055 -0.000001022 0.000000348 35 1 0.000000005 0.000000784 -0.000000989 36 1 0.000000108 0.000000537 -0.000001208 37 1 0.000000218 0.000000252 -0.000001742 38 1 -0.000000077 0.000000558 0.000000697 39 1 -0.000000206 0.000001088 0.000000162 40 1 0.000000188 -0.000000837 -0.000000341 41 1 -0.000000145 0.000001263 0.000000107 42 1 -0.000000052 -0.000001283 0.000001368 43 1 0.000000264 -0.000001401 -0.000000723 44 1 -0.000000410 0.000000524 0.000002410 45 1 0.000000159 -0.000000852 -0.000000566 46 1 -0.000000064 0.000000855 -0.000000196 47 1 0.000000037 -0.000000223 -0.000000375 48 1 -0.000000173 0.000001464 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000081 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 DE= 1.82D-11 DEPred=-3.49D-11 R=-5.22D-01 Trust test=-5.22D-01 RLast= 8.46D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00128 0.00285 0.00307 0.00389 0.00525 Eigenvalues --- 0.00711 0.00975 0.01248 0.01376 0.01499 Eigenvalues --- 0.01800 0.01885 0.01991 0.02055 0.02074 Eigenvalues --- 0.02136 0.02142 0.02170 0.02175 0.02182 Eigenvalues --- 0.02184 0.02205 0.02211 0.02219 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02293 0.02396 Eigenvalues --- 0.02439 0.02499 0.02519 0.02883 0.03910 Eigenvalues --- 0.04859 0.04888 0.05327 0.05546 0.05631 Eigenvalues --- 0.05701 0.05835 0.06015 0.06490 0.06569 Eigenvalues --- 0.07203 0.08214 0.08376 0.09397 0.12690 Eigenvalues --- 0.14839 0.14850 0.15774 0.15961 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16012 Eigenvalues --- 0.16036 0.16073 0.16131 0.17049 0.17169 Eigenvalues --- 0.17990 0.19092 0.20088 0.21981 0.22164 Eigenvalues --- 0.22602 0.22831 0.23166 0.23794 0.24109 Eigenvalues --- 0.24296 0.24645 0.24801 0.24948 0.25017 Eigenvalues --- 0.25161 0.25463 0.25857 0.26722 0.26801 Eigenvalues --- 0.27705 0.28714 0.29368 0.30976 0.31071 Eigenvalues --- 0.32023 0.32997 0.33717 0.34457 0.34473 Eigenvalues --- 0.34524 0.34536 0.34777 0.35140 0.35283 Eigenvalues --- 0.35401 0.35406 0.35451 0.35479 0.35539 Eigenvalues --- 0.35609 0.35622 0.35793 0.35894 0.36039 Eigenvalues --- 0.36340 0.41343 0.41698 0.42280 0.42472 Eigenvalues --- 0.43014 0.44346 0.44928 0.45545 0.46392 Eigenvalues --- 0.46758 0.47174 0.47618 0.47639 0.47948 Eigenvalues --- 0.48557 0.48980 0.49696 0.50659 0.52132 Eigenvalues --- 0.53557 0.54081 0.56016 0.56853 0.61400 Eigenvalues --- 0.64665 0.65619 1.26889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.10372853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50203 0.49797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 0.00000 -0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 -0.00000 0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 -0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 0.00000 2.50027 R13 2.49784 0.00000 -0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R23 2.06004 -0.00000 -0.00000 0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 -0.00000 0.00000 0.00000 2.61613 R30 2.62828 0.00000 0.00000 -0.00000 0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 -0.00000 0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R38 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 0.00000 -0.00000 0.00000 0.00000 2.04199 R40 2.64955 -0.00000 0.00000 -0.00000 0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 -0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 -0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 -0.00000 0.00000 -0.00000 2.61806 R46 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04996 -0.00000 -0.00000 0.00000 -0.00000 2.04996 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 -0.00000 0.00000 -0.00000 2.70060 A1 1.56214 0.00000 -0.00000 0.00000 -0.00000 1.56214 A2 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A4 1.91007 0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 -0.00000 -0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 -0.00000 0.00000 0.00000 1.95741 A7 1.79221 0.00000 -0.00000 0.00000 0.00000 1.79221 A8 1.79021 0.00000 -0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91958 0.00000 -0.00000 0.00000 0.00000 1.91958 A13 1.90674 0.00000 -0.00000 0.00000 0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 -0.00000 0.00000 1.93926 A16 1.96766 -0.00000 -0.00000 -0.00000 -0.00000 1.96766 A17 1.85587 0.00000 -0.00000 0.00000 0.00000 1.85587 A18 1.91893 0.00000 -0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 -0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 0.00000 -0.00000 0.00000 -0.00000 1.94468 A22 1.89453 -0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 0.00000 -0.00000 0.00000 -0.00000 1.89300 A25 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A26 1.90771 0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 -0.00000 0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 0.00000 -0.00000 0.00000 0.00000 2.10478 A29 2.02963 0.00000 -0.00000 0.00000 0.00000 2.02963 A30 1.92060 0.00000 -0.00000 0.00000 0.00000 1.92060 A31 1.93095 0.00000 -0.00000 0.00000 0.00000 1.93095 A32 1.92120 0.00000 -0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 0.00000 -0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 -0.00000 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1.92836 A55 2.14378 0.00000 -0.00000 0.00000 -0.00000 2.14378 A56 2.21103 -0.00000 0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A58 2.10819 0.00000 -0.00000 -0.00000 -0.00000 2.10819 A59 2.25243 0.00000 0.00000 0.00000 0.00000 2.25243 A60 2.06952 0.00000 -0.00000 0.00000 0.00000 2.06952 A61 2.08599 -0.00000 0.00000 -0.00000 -0.00000 2.08599 A62 2.12767 -0.00000 -0.00000 0.00000 0.00000 2.12767 A63 2.12675 0.00000 0.00000 0.00000 0.00000 2.12675 A64 2.08308 0.00000 -0.00000 0.00000 0.00000 2.08308 A65 2.07336 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A66 2.00389 -0.00000 0.00000 -0.00000 -0.00000 2.00389 A67 2.12257 0.00000 -0.00000 0.00000 0.00000 2.12258 A68 2.15671 0.00000 0.00000 -0.00000 -0.00000 2.15671 A69 2.10936 -0.00000 -0.00000 0.00000 0.00000 2.10936 A70 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A71 2.07362 0.00000 -0.00000 -0.00000 -0.00000 2.07362 A72 2.10870 0.00000 -0.00000 0.00000 0.00000 2.10870 A73 2.07132 0.00000 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-0.00000 -3.13969 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D118 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 -0.00000 0.00000 -0.00327 D121 0.00183 0.00000 -0.00000 0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.793553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722696 2.571850 2 9 0 -3.563210 -1.079024 1.751154 3 9 0 -7.003427 -1.085894 -1.415156 4 8 0 -0.861050 0.261810 -1.267201 5 7 0 -2.107406 2.032400 0.712550 6 7 0 1.542993 -1.031353 0.240429 7 7 0 -1.803204 2.730182 -0.401229 8 7 0 -3.486628 3.731699 0.713675 9 7 0 8.625012 0.979118 -1.666827 10 6 0 -1.548490 -0.219673 -0.143567 11 6 0 -0.888593 -1.574672 0.260124 12 6 0 -1.410691 0.799483 1.010313 13 6 0 -3.027496 -0.455814 -0.472250 14 6 0 -0.801813 -2.523294 -0.936541 15 6 0 0.472854 -1.398006 0.874652 16 6 0 -3.961874 -0.871105 0.476152 17 6 0 -3.506026 -0.266421 -1.770075 18 6 0 2.642426 -0.977853 1.065739 19 6 0 -5.299028 -1.089452 0.191722 20 6 0 -4.839476 -0.473299 -2.106977 21 6 0 -3.113871 2.640297 1.359473 22 6 0 2.393891 -1.320079 2.371689 23 6 0 -5.716085 -0.881628 -1.114386 24 6 0 3.935407 -0.568209 0.499881 25 6 0 -2.659991 3.737380 -0.356171 26 6 0 5.118491 -0.610039 1.251147 27 6 0 3.993889 -0.121247 -0.827461 28 6 0 6.324509 -0.212792 0.699317 29 6 0 5.195571 0.277622 -1.389814 30 6 0 6.370470 0.235327 -0.628193 31 6 0 7.613571 0.645451 -1.201615 32 1 0 -1.537104 -2.017816 1.022843 33 1 0 -0.349844 1.024239 1.148822 34 1 0 -1.820078 0.405593 1.940706 35 1 0 -0.139141 -2.106854 -1.696453 36 1 0 -1.790175 -2.680225 -1.376175 37 1 0 -0.406800 -3.491977 -0.619595 38 1 0 -1.040629 1.219518 -1.328228 39 1 0 -2.795527 0.044818 -2.527639 40 1 0 -5.988121 -1.409985 0.963789 41 1 0 -5.199839 -0.323437 -3.118363 42 1 0 -3.530503 2.262041 2.282764 43 1 0 3.076462 -1.352409 3.208761 44 1 0 -2.679215 4.499904 -1.122582 45 1 0 5.104001 -0.963527 2.277049 46 1 0 3.078097 -0.091513 -1.407358 47 1 0 7.235364 -0.249713 1.287330 48 1 0 5.231975 0.623940 -2.417304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429700 0.000000 3 F 8.734561 4.675538 0.000000 4 O 4.609358 4.267315 6.290230 0.000000 5 N 5.067205 3.588736 6.182387 2.933906 0.000000 6 N 2.560303 5.325211 8.705471 3.118436 4.789039 7 N 5.928333 4.715976 6.529380 2.780364 1.349052 8 N 7.147314 4.921919 6.333166 4.780968 2.188577 9 N 9.349272 12.824636 15.766284 9.521533 11.043353 10 C 3.857289 2.896127 5.667769 1.402481 2.473289 11 C 2.832782 3.102001 6.358982 2.388755 3.834210 12 C 3.665193 2.951436 6.380928 2.403802 1.447121 13 C 5.008018 2.370424 4.134501 2.416696 2.905431 14 C 3.915733 4.115207 6.383980 2.805290 5.017810 15 C 1.748805 4.142440 7.825305 3.020235 4.295545 16 C 5.219493 1.351960 3.588066 3.733348 3.453300 17 C 6.246466 3.614229 3.609614 2.743686 3.661167 18 C 2.536726 6.244193 9.960371 4.387906 5.634472 19 C 6.523757 2.333454 2.342443 4.863129 4.494850 20 C 7.389500 4.108642 2.352991 4.132008 4.657518 21 C 5.947513 3.766785 6.059018 4.199026 1.342021 22 C 1.712040 5.994182 10.134328 5.132108 5.852651 23 C 7.483444 3.589591 1.337697 4.990208 4.985160 24 C 3.977949 7.619440 11.117259 5.178563 6.582096 25 C 7.068163 5.334264 6.576538 4.018177 2.086736 26 C 4.704933 8.708724 12.420809 6.546534 7.712727 27 C 4.969415 8.042160 11.055174 4.889840 6.650987 28 C 6.078749 9.981168 13.522839 7.464898 8.725724 29 C 6.287353 9.403319 12.274989 6.057882 7.799529 30 C 6.764199 10.298874 13.462022 7.259746 8.769347 31 C 8.189405 11.688160 14.720725 8.483553 10.004251 32 H 2.771390 2.348802 6.057474 3.301219 4.101923 33 H 3.280651 3.887446 7.436182 2.584530 2.072618 34 H 3.389976 2.297504 6.352436 3.351280 2.058501 35 H 4.375193 4.966556 6.945495 2.513161 5.177914 36 H 4.787005 3.935440 5.451734 3.087187 5.164518 37 H 3.825612 4.626632 7.066657 3.836230 5.931730 38 H 5.200463 4.596662 6.393546 0.976308 2.442041 39 H 6.453110 4.490037 4.496949 2.319049 3.863007 40 H 6.926578 2.570929 2.606772 5.836015 5.193562 41 H 8.345136 5.192463 2.595224 4.753357 5.457931 42 H 5.849405 3.383252 6.078196 4.871258 2.131551 43 H 2.448004 6.803279 11.093052 6.176078 6.675365 44 H 8.004620 6.337527 7.070045 4.613900 3.127819 45 H 4.437426 8.683918 12.658481 7.045920 7.964146 46 H 4.894124 7.420130 10.130448 3.957444 5.991199 47 H 6.781159 10.840299 14.517086 8.505246 9.634613 48 H 7.110465 9.880861 12.394874 6.211186 8.102238 6 7 8 9 10 6 N 0.000000 7 N 5.075225 0.000000 8 N 6.943178 2.253878 0.000000 9 N 7.604907 10.649678 12.646554 0.000000 10 C 3.219246 2.972022 4.483814 10.356523 0.000000 11 C 2.491625 4.450356 5.925628 10.037114 1.560273 12 C 3.559344 2.423658 3.604913 10.388199 1.545674 13 C 4.661386 3.413870 4.376356 11.801143 1.533380 14 C 3.018155 5.374789 7.004026 10.082918 2.548137 15 C 1.296870 4.883672 6.482074 8.863832 2.551679 16 C 5.512242 4.289396 4.633365 12.901372 2.575430 17 C 5.488154 3.708501 4.706841 12.195250 2.545518 18 C 1.375774 5.972030 7.737515 6.862069 4.427306 19 C 6.842441 5.211716 5.176941 14.199017 3.864644 20 C 6.823317 4.731894 5.241019 13.549749 3.840560 21 C 6.034870 2.196816 1.321802 12.235988 3.590122 22 C 2.312933 6.458273 7.927797 7.773210 4.804141 23 C 7.385943 5.372561 5.440135 14.471857 4.330072 24 C 2.450605 6.680048 8.580299 5.392702 5.532507 25 C 6.384498 1.323087 1.352011 11.690899 4.115690 26 C 3.739417 7.861125 9.653375 4.830702 6.822481 27 C 2.824106 6.474458 8.554439 4.833491 5.585281 28 C 4.872732 8.713898 10.574386 3.508789 7.917993 29 C 4.208614 7.481658 9.577886 3.511396 6.876248 30 C 5.065917 8.548962 10.544554 2.591321 7.946811 31 C 6.460888 9.677932 11.679370 1.162226 9.263436 32 H 3.327503 4.964098 6.078910 10.930899 2.143352 33 H 2.938277 2.724914 4.166426 9.406273 2.157391 34 H 4.033114 3.299797 3.917394 11.065403 2.192923 35 H 2.781688 5.276706 7.148642 9.291635 2.821200 36 H 4.054898 5.497563 6.954006 11.043160 2.762616 37 H 3.255151 6.380666 7.965203 10.132177 3.498290 38 H 3.768581 1.929496 4.057503 9.674557 1.931998 39 H 5.257670 3.566161 4.957502 11.490980 2.703489 40 H 7.575242 6.042995 5.723367 15.039003 4.727938 41 H 7.566268 5.314559 5.836415 13.961737 4.710895 42 H 6.384194 3.225916 2.150316 12.845299 3.996794 43 H 3.356427 7.315102 8.668781 7.745565 5.823348 44 H 7.090814 2.102299 2.147998 11.852329 4.950901 45 H 4.102828 8.278051 9.914040 5.632544 7.118169 46 H 2.440296 5.727247 7.887417 5.655249 4.797802 47 H 5.840381 9.665750 11.451718 3.488294 8.899689 48 H 4.838608 7.615416 9.771143 3.493145 7.201130 11 12 13 14 15 11 C 0.000000 12 C 2.544009 0.000000 13 C 2.522523 2.527415 0.000000 14 C 1.529516 3.898951 3.073060 0.000000 15 C 1.504125 2.897430 3.867081 2.484243 0.000000 16 C 3.160179 3.095921 1.394631 3.835546 4.483663 17 C 3.561486 3.641035 1.396141 3.619533 4.909842 18 C 3.670600 4.426031 5.897962 4.273207 2.218127 19 C 4.437574 4.399698 2.449942 4.853228 5.820328 20 C 4.735575 4.805626 2.440473 4.677085 6.161659 21 C 4.891461 2.532061 3.598413 6.105732 5.422872 22 C 3.911294 4.562973 6.182748 4.754433 2.436714 23 C 5.066979 5.086935 2.796814 5.184281 6.521187 24 C 4.933704 5.541830 7.031336 5.322304 3.580265 25 C 5.633433 3.472645 4.210868 6.556347 6.140181 26 C 6.164228 6.683933 8.327724 6.595189 4.727006 27 C 5.209023 5.782269 7.038320 5.364744 4.114000 28 C 7.353669 7.807352 9.428236 7.668045 5.973052 29 C 6.570414 7.048095 8.306544 6.634696 5.499054 30 C 7.533870 7.971790 9.424635 7.690689 6.301444 31 C 8.907997 9.292666 10.722735 8.996104 7.712097 32 H 1.094844 2.820161 2.626103 2.152985 2.108567 33 H 2.798995 1.093204 3.462405 4.139807 2.572795 34 H 2.759252 1.090128 2.832356 4.230106 3.105959 35 H 2.161734 4.170158 3.545024 1.090882 2.736345 36 H 2.170846 4.236473 2.701119 1.093053 3.439710 37 H 2.163814 4.699046 4.013483 1.093087 2.718691 38 H 3.217682 2.404609 2.736252 3.770821 3.740954 39 H 3.745766 3.873550 2.128160 3.619625 4.933521 40 H 5.150481 5.082989 3.426069 5.634581 6.461600 41 H 5.618417 5.715292 3.426151 5.379809 7.019851 42 H 5.078496 2.872597 3.902545 6.380368 5.604069 43 H 4.946264 5.440437 7.184152 5.796164 3.496988 44 H 6.482181 4.455503 5.010327 7.272177 6.979242 45 H 6.352374 6.866879 8.598700 6.902076 4.858293 46 H 4.551361 5.175734 6.187520 4.603143 3.701593 47 H 8.295140 8.713886 10.414648 8.643552 6.871712 48 H 7.033056 7.476923 8.553827 6.964506 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631425 6.808189 0.000000 19 C 1.384398 2.782244 7.990186 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718777 4.289157 6.805310 4.477676 4.968749 22 C 6.647585 7.285150 1.372732 7.999153 8.549683 23 C 2.367948 2.385952 8.638688 1.386739 1.385789 24 C 7.903124 7.785802 1.469627 9.254267 9.154414 25 C 4.860636 4.329587 7.236772 5.528382 5.054235 26 C 9.117116 9.144843 2.510092 10.482220 10.509843 27 C 8.096657 7.560312 2.478797 9.398642 8.932494 28 C 10.309843 10.136084 3.778534 11.667597 11.514240 29 C 9.415955 8.726876 3.758258 10.700783 10.088626 30 C 10.449933 9.954939 4.270775 11.773041 11.329248 31 C 11.794311 11.171396 5.699849 13.102919 12.535935 32 H 2.737394 3.839847 4.307185 3.962915 4.804889 33 H 4.134195 4.488568 3.601244 5.466091 5.744532 34 H 2.891741 4.130850 4.753255 4.170995 5.125715 35 H 4.567338 3.837776 4.079396 5.587911 4.993013 36 H 3.379395 2.987599 5.339379 4.159437 3.834427 37 H 4.550626 4.618768 4.296389 5.510378 5.565370 38 H 4.019970 2.912289 4.911661 5.076963 4.231232 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152640 3.865558 8.641960 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399012 1.084077 42 H 3.642324 4.776947 7.076943 4.328122 5.335290 43 H 7.565513 8.324502 2.218383 8.906207 9.575594 44 H 5.748817 4.880647 7.944459 6.311237 5.510763 45 H 9.243476 9.539273 2.743506 10.610724 10.878085 46 H 7.329159 6.596426 2.663009 8.586569 7.957588 47 H 11.243766 11.168056 4.655574 12.610175 12.544843 48 H 9.753672 8.807061 4.626348 10.983841 10.135797 21 22 23 24 25 21 C 0.000000 22 C 6.858906 0.000000 23 C 5.029458 8.838363 0.000000 24 C 7.792672 2.538749 9.790577 0.000000 25 C 2.086392 7.652504 5.590155 7.922764 0.000000 26 C 8.851452 3.030382 11.093131 1.402083 9.054739 27 C 7.932784 3.772500 9.743927 1.401797 7.706181 28 C 9.882255 4.412785 12.194785 2.423614 9.871127 29 C 9.065740 4.954893 10.976519 2.423714 8.645704 30 C 9.984359 5.218406 12.147789 2.801384 9.689561 31 C 11.207881 6.623961 13.417127 4.230478 10.762010 32 H 4.929252 4.214136 4.829343 5.685353 6.023688 33 H 3.208717 3.810421 6.127886 4.617401 3.868192 34 H 2.646816 4.573972 5.115603 6.012477 4.133025 35 H 6.381469 4.856444 5.739537 4.877833 6.504314 36 H 6.127307 5.779523 4.326229 6.384551 6.556114 37 H 6.989259 4.637757 5.936940 5.353168 7.576930 38 H 3.679767 5.651093 5.130345 5.594541 3.147516 39 H 4.684815 7.266113 3.374203 7.405886 4.285867 40 H 4.982234 8.499905 2.161475 9.969965 6.270096 41 H 5.760729 9.423306 2.143365 9.828750 5.529084 42 H 1.081261 6.923722 5.118598 8.181003 3.146171 43 H 7.594853 1.080574 9.809186 2.948014 8.457043 44 H 3.131719 8.474581 6.179282 8.489487 1.081295 45 H 9.020139 2.735102 11.339435 2.163380 9.450499 46 H 7.311540 4.032209 8.834464 2.144710 6.977898 47 H 10.745419 5.075567 13.187403 3.407526 10.794260 48 H 9.379920 5.896472 11.127640 3.407679 8.730687 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806681 6.132902 8.072654 7.511249 8.386436 33 H 5.708242 4.907734 6.802889 6.144407 6.995912 34 H 7.046328 6.460846 8.261825 7.767115 8.585646 35 H 6.210596 4.666875 7.148843 5.851402 7.000145 36 H 7.675816 6.348610 8.731781 7.586151 8.698048 37 H 6.506465 5.547170 7.602835 6.796298 7.734614 38 H 6.923526 5.234003 7.772240 6.307230 7.508866 39 H 8.794301 7.001024 9.677534 8.075053 9.362675 40 H 11.139089 10.223010 12.373523 11.552594 12.568859 41 H 11.209045 9.477011 12.140738 10.555268 11.848426 42 H 9.171596 8.483516 10.283646 9.673165 10.517153 43 H 2.924594 4.318394 4.259794 5.319259 5.300340 44 H 9.620308 8.122342 10.324528 8.939314 10.016379 45 H 1.085191 3.402906 2.131310 3.872302 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311679 3.267959 0.000000 34 H 9.946127 2.606810 1.780840 0.000000 35 H 8.241637 3.058889 4.236004 4.729363 0.000000 36 H 9.976022 2.501623 4.708844 4.530438 1.776864 37 H 9.043417 2.479586 4.850439 4.872736 1.774777 38 H 8.674143 4.031668 2.578971 3.457737 3.465980 39 H 10.510395 4.294648 4.522941 4.587785 3.518088 40 H 13.925509 4.492715 6.144090 4.650083 6.463210 41 H 12.992156 5.782398 6.599057 6.127679 5.550951 42 H 11.787478 4.886534 3.596466 2.547343 6.813424 43 H 6.635376 5.148398 4.650955 5.354871 5.913580 44 H 10.991110 6.956143 4.760829 5.185097 7.101447 45 H 4.581250 6.840236 5.913420 7.066151 6.677308 46 H 4.599561 5.560270 4.419247 5.953887 3.807335 47 H 2.671929 8.952784 7.692693 9.102602 8.169165 48 H 2.674015 8.039523 6.635827 8.292852 6.068423 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971412 4.806463 0.000000 39 H 3.124493 4.674994 2.428616 0.000000 40 H 4.971085 6.163842 6.053536 4.949664 0.000000 41 H 4.496162 6.265518 4.783756 2.503055 4.297201 42 H 6.390819 7.161700 4.508391 5.347545 4.611220 43 H 6.816810 5.600642 6.644510 8.326991 9.338623 44 H 7.239403 8.323883 3.672627 4.672848 7.087212 45 H 7.988914 6.719563 7.451186 9.300769 11.178512 46 H 5.513844 4.932366 4.323074 5.981059 9.463457 47 H 9.719157 8.517706 8.802945 10.735898 13.278233 48 H 7.830201 7.208905 6.394244 8.049121 11.893662 41 42 43 44 45 41 H 0.000000 42 H 6.216394 0.000000 43 H 10.468450 7.587734 0.000000 44 H 5.796663 4.162824 9.281052 0.000000 45 H 11.648575 9.217320 2.265001 10.098763 0.000000 46 H 8.456095 7.926526 4.785229 7.369454 4.294129 47 H 13.192795 11.099716 4.712144 11.254574 2.455969 48 H 10.498178 10.077452 6.340726 8.904287 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757826 0.0627619 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8190062871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1450 728. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000216 -0.000001239 -0.000000845 2 9 0.000000170 -0.000001074 -0.000000245 3 9 -0.000000100 0.000000294 -0.000000201 4 8 0.000000015 0.000000550 0.000000167 5 7 -0.000000269 -0.000000331 0.000001206 6 7 -0.000000021 -0.000000099 -0.000000395 7 7 -0.000000139 0.000000177 0.000001357 8 7 -0.000000119 -0.000000759 0.000002075 9 7 -0.000000199 0.000001292 0.000000161 10 6 -0.000000057 -0.000000086 0.000000133 11 6 0.000000182 -0.000000193 -0.000000771 12 6 0.000000018 -0.000000735 0.000000384 13 6 0.000000042 0.000000091 -0.000000032 14 6 0.000000033 0.000000499 -0.000001171 15 6 0.000000122 -0.000000354 -0.000000776 16 6 0.000000185 -0.000000489 -0.000000144 17 6 -0.000000175 0.000000716 -0.000000026 18 6 0.000000241 -0.000000412 -0.000000532 19 6 -0.000000257 -0.000000415 -0.000000459 20 6 -0.000000129 0.000000742 0.000000062 21 6 -0.000000118 -0.000000845 0.000001574 22 6 0.000000191 -0.000001016 -0.000000759 23 6 0.000000276 0.000000242 0.000000002 24 6 0.000000025 -0.000000062 -0.000000433 25 6 -0.000000152 0.000000017 0.000002047 26 6 0.000000072 -0.000000305 -0.000000574 27 6 -0.000000065 0.000000610 -0.000000097 28 6 -0.000000057 -0.000000002 -0.000000369 29 6 -0.000000075 0.000000987 -0.000000046 30 6 -0.000000061 0.000000652 -0.000000085 31 6 0.000000045 0.000001117 -0.000000088 32 1 0.000000159 -0.000000689 -0.000000871 33 1 0.000000015 -0.000000567 0.000000587 34 1 0.000000011 -0.000001070 0.000000397 35 1 0.000000030 0.000000820 -0.000000990 36 1 0.000000062 0.000000556 -0.000001216 37 1 0.000000194 0.000000266 -0.000001706 38 1 -0.000000115 0.000000668 0.000000709 39 1 -0.000000130 0.000001089 0.000000194 40 1 0.000000192 -0.000000835 -0.000000330 41 1 -0.000000113 0.000001252 0.000000172 42 1 -0.000000062 -0.000001330 0.000001400 43 1 0.000000230 -0.000001417 -0.000000779 44 1 -0.000000343 0.000000382 0.000002450 45 1 0.000000174 -0.000000868 -0.000000648 46 1 -0.000000067 0.000000898 -0.000000177 47 1 0.000000087 -0.000000251 -0.000000402 48 1 -0.000000163 0.000001527 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002450 RMS 0.000000673 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 0.000000043 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= -2.68D-11 DEPred=-1.79D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 4.31D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00135 0.00274 0.00293 0.00373 0.00529 Eigenvalues --- 0.00718 0.00971 0.01240 0.01388 0.01502 Eigenvalues --- 0.01800 0.01884 0.01973 0.02054 0.02074 Eigenvalues --- 0.02135 0.02143 0.02170 0.02173 0.02182 Eigenvalues --- 0.02183 0.02201 0.02211 0.02217 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02294 0.02407 Eigenvalues --- 0.02438 0.02494 0.02520 0.02884 0.03909 Eigenvalues --- 0.04862 0.04888 0.05338 0.05544 0.05629 Eigenvalues --- 0.05700 0.05853 0.06012 0.06505 0.06570 Eigenvalues --- 0.07281 0.08136 0.08374 0.09392 0.12742 Eigenvalues --- 0.14775 0.14973 0.15788 0.15963 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16006 0.16012 Eigenvalues --- 0.16017 0.16059 0.16117 0.16991 0.17155 Eigenvalues --- 0.18096 0.19033 0.20241 0.21961 0.22134 Eigenvalues --- 0.22579 0.22805 0.23145 0.23757 0.24088 Eigenvalues --- 0.24262 0.24662 0.24815 0.24916 0.25012 Eigenvalues --- 0.25121 0.25402 0.25856 0.26549 0.26754 Eigenvalues --- 0.27670 0.28715 0.29372 0.31069 0.31150 Eigenvalues --- 0.32028 0.33033 0.33627 0.34427 0.34459 Eigenvalues --- 0.34525 0.34535 0.34778 0.35062 0.35233 Eigenvalues --- 0.35396 0.35406 0.35447 0.35478 0.35534 Eigenvalues --- 0.35584 0.35626 0.35786 0.35886 0.36052 Eigenvalues --- 0.36250 0.41169 0.41717 0.42405 0.42611 Eigenvalues --- 0.43041 0.44242 0.44873 0.45545 0.46164 Eigenvalues --- 0.46672 0.46823 0.47534 0.47630 0.47710 Eigenvalues --- 0.48535 0.48961 0.49582 0.50919 0.52187 Eigenvalues --- 0.53507 0.54133 0.56046 0.56830 0.61142 Eigenvalues --- 0.64711 0.65580 1.26739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.53848938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34607493D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 -0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 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 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.869061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722682 2.571856 2 9 0 -3.563209 -1.079020 1.751156 3 9 0 -7.003424 -1.085901 -1.415156 4 8 0 -0.861049 0.261811 -1.267200 5 7 0 -2.107411 2.032402 0.712546 6 7 0 1.542995 -1.031352 0.240432 7 7 0 -1.803208 2.730183 -0.401234 8 7 0 -3.486639 3.731696 0.713664 9 7 0 8.625015 0.979111 -1.666829 10 6 0 -1.548490 -0.219672 -0.143565 11 6 0 -0.888592 -1.574669 0.260128 12 6 0 -1.410693 0.799487 1.010312 13 6 0 -3.027495 -0.455815 -0.472250 14 6 0 -0.801811 -2.523292 -0.936535 15 6 0 0.472855 -1.398001 0.874656 16 6 0 -3.961873 -0.871104 0.476153 17 6 0 -3.506025 -0.266425 -1.770075 18 6 0 2.642428 -0.977849 1.065742 19 6 0 -5.299027 -1.089453 0.191722 20 6 0 -4.839475 -0.473306 -2.106977 21 6 0 -3.113880 2.640297 1.359466 22 6 0 2.393892 -1.320067 2.371693 23 6 0 -5.716083 -0.881633 -1.114386 24 6 0 3.935409 -0.568209 0.499882 25 6 0 -2.659999 3.737377 -0.356180 26 6 0 5.118498 -0.610071 1.251137 27 6 0 3.993885 -0.121218 -0.827451 28 6 0 6.324517 -0.212826 0.699306 29 6 0 5.195568 0.277649 -1.389804 30 6 0 6.370472 0.235323 -0.628193 31 6 0 7.613573 0.645446 -1.201616 32 1 0 -1.537103 -2.017812 1.022847 33 1 0 -0.349847 1.024246 1.148822 34 1 0 -1.820081 0.405599 1.940706 35 1 0 -0.139141 -2.106852 -1.696450 36 1 0 -1.790173 -2.680228 -1.376168 37 1 0 -0.406794 -3.491975 -0.619589 38 1 0 -1.040628 1.219518 -1.328228 39 1 0 -2.795525 0.044812 -2.527640 40 1 0 -5.988120 -1.409985 0.963790 41 1 0 -5.199836 -0.323447 -3.118364 42 1 0 -3.530512 2.262042 2.282756 43 1 0 3.076463 -1.352390 3.208767 44 1 0 -2.679225 4.499900 -1.122593 45 1 0 5.104012 -0.963586 2.277030 46 1 0 3.078090 -0.091462 -1.407340 47 1 0 7.235376 -0.249772 1.287312 48 1 0 5.231968 0.623991 -2.417286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734561 4.675539 0.000000 4 O 4.609356 4.267314 6.290230 0.000000 5 N 5.067202 3.588734 6.182385 2.933906 0.000000 6 N 2.560303 5.325212 8.705471 3.118436 4.789044 7 N 5.928330 4.715974 6.529378 2.780364 1.349053 8 N 7.147312 4.921914 6.333158 4.780967 2.188577 9 N 9.349272 12.824638 15.766285 9.521535 11.043360 10 C 3.857287 2.896126 5.667769 1.402481 2.473289 11 C 2.832782 3.102001 6.358982 2.388754 3.834210 12 C 3.665191 2.951435 6.380927 2.403802 1.447121 13 C 5.008017 2.370424 4.134501 2.416696 2.905430 14 C 3.915735 4.115207 6.383979 2.805289 5.017810 15 C 1.748805 4.142440 7.825305 3.020235 4.295546 16 C 5.219492 1.351960 3.588066 3.733348 3.453297 17 C 6.246465 3.614229 3.609614 2.743687 3.661166 18 C 2.536726 6.244194 9.960371 4.387906 5.634477 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389500 4.108642 2.352991 4.132009 4.657516 21 C 5.947511 3.766781 6.059013 4.199025 1.342021 22 C 1.712040 5.994182 10.134328 5.132106 5.852652 23 C 7.483443 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619442 11.117259 5.178563 6.582103 25 C 7.068160 5.334261 6.576533 4.018176 2.086736 26 C 4.704933 8.708730 12.420811 6.546539 7.712750 27 C 4.969414 8.042156 11.055172 4.889834 6.650977 28 C 6.078748 9.981173 13.522841 7.464903 8.725745 29 C 6.287353 9.403316 12.274987 6.057878 7.799521 30 C 6.764199 10.298875 13.462023 7.259747 8.769354 31 C 8.189405 11.688161 14.720726 8.483554 10.004259 32 H 2.771390 2.348802 6.057474 3.301219 4.101924 33 H 3.280649 3.887445 7.436181 2.584529 2.072618 34 H 3.389974 2.297503 6.352435 3.351280 2.058501 35 H 4.375196 4.966555 6.945491 2.513159 5.177912 36 H 4.787006 3.935439 5.451733 3.087189 5.164518 37 H 3.825615 4.626634 7.066658 3.836229 5.931730 38 H 5.200460 4.596662 6.393547 0.976308 2.442041 39 H 6.453109 4.490037 4.496949 2.319051 3.863007 40 H 6.926577 2.570928 2.606772 5.836015 5.193559 41 H 8.345135 5.192463 2.595223 4.753359 5.457930 42 H 5.849403 3.383247 6.078190 4.871257 2.131552 43 H 2.448005 6.803279 11.093052 6.176076 6.675363 44 H 8.004617 6.337524 7.070040 4.613900 3.127819 45 H 4.437426 8.683927 12.658484 7.045928 7.964180 46 H 4.894123 7.420123 10.130444 3.957430 5.991171 47 H 6.781160 10.840307 14.517089 8.505254 9.634643 48 H 7.110464 9.880855 12.394871 6.211177 8.102219 6 7 8 9 10 6 N 0.000000 7 N 5.075230 0.000000 8 N 6.943183 2.253878 0.000000 9 N 7.604908 10.649687 12.646566 0.000000 10 C 3.219247 2.972022 4.483812 10.356525 0.000000 11 C 2.491625 4.450357 5.925627 10.037115 1.560273 12 C 3.559348 2.423658 3.604913 10.388204 1.545674 13 C 4.661387 3.413869 4.376352 11.801145 1.533380 14 C 3.018153 5.374788 7.004023 10.082916 2.548136 15 C 1.296870 4.883673 6.482075 8.863832 2.551679 16 C 5.512242 4.289395 4.633360 12.901373 2.575429 17 C 5.488155 3.708500 4.706837 12.195251 2.545518 18 C 1.375774 5.972035 7.737521 6.862069 4.427307 19 C 6.842442 5.211714 5.176935 14.199019 3.864644 20 C 6.823317 4.731893 5.241013 13.549750 3.840560 21 C 6.034875 2.196816 1.321802 12.235998 3.590121 22 C 2.312933 6.458273 7.927799 7.773209 4.804140 23 C 7.385944 5.372559 5.440128 14.471858 4.330072 24 C 2.450605 6.680055 8.580308 5.392702 5.532508 25 C 6.384503 1.323087 1.352011 11.690910 4.115689 26 C 3.739416 7.861148 9.653404 4.830702 6.822487 27 C 2.824108 6.474446 8.554427 4.833492 5.585277 28 C 4.872731 8.713920 10.574414 3.508789 7.917999 29 C 4.208615 7.481648 9.577877 3.511396 6.876245 30 C 5.065917 8.548970 10.544565 2.591321 7.946813 31 C 6.460888 9.677940 11.679381 1.162226 9.263439 32 H 3.327503 4.964099 6.078909 10.930899 2.143352 33 H 2.938283 2.724913 4.166426 9.406279 2.157392 34 H 4.033118 3.299797 3.917393 11.065408 2.192924 35 H 2.781688 5.276704 7.148638 9.291635 2.821198 36 H 4.054897 5.497564 6.954003 11.043160 2.762617 37 H 3.255146 6.380666 7.965201 10.132171 3.498290 38 H 3.768583 1.929496 4.057503 9.674560 1.931998 39 H 5.257671 3.566161 4.957499 11.490981 2.703490 40 H 7.575242 6.042993 5.723360 15.039004 4.727938 41 H 7.566268 5.314558 5.836409 13.961738 4.710895 42 H 6.384200 3.225917 2.150316 12.845310 3.996793 43 H 3.356427 7.315100 8.668781 7.745564 5.823346 44 H 7.090819 2.102299 2.147998 11.852341 4.950900 45 H 4.102825 8.278087 9.914084 5.632544 7.118179 46 H 2.440300 5.727216 7.887386 5.655249 4.797791 47 H 5.840380 9.665781 11.451758 3.488294 8.899697 48 H 4.838610 7.615394 9.771120 3.493145 7.201123 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522522 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897431 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835546 4.483663 17 C 3.561486 3.641035 1.396141 3.619532 4.909842 18 C 3.670600 4.426035 5.897963 4.273206 2.218127 19 C 4.437573 4.399697 2.449942 4.853228 5.820328 20 C 4.735575 4.805626 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598410 6.105730 5.422873 22 C 3.911294 4.562974 6.182748 4.754434 2.436714 23 C 5.066978 5.086934 2.796814 5.184280 6.521187 24 C 4.933703 5.541836 7.031337 5.322302 3.580264 25 C 5.633432 3.472645 4.210866 6.556345 6.140182 26 C 6.164226 6.683950 8.327729 6.595179 4.727005 27 C 5.209024 5.782261 7.038317 5.364752 4.114000 28 C 7.353668 7.807367 9.428240 7.668036 5.973051 29 C 6.570415 7.048089 8.306541 6.634702 5.499054 30 C 7.533870 7.971795 9.424637 7.690688 6.301444 31 C 8.907997 9.292671 10.722737 8.996102 7.712097 32 H 1.094844 2.820162 2.626104 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139808 2.572797 34 H 2.759253 1.090128 2.832356 4.230106 3.105960 35 H 2.161733 4.170157 3.545021 1.090882 2.736347 36 H 2.170846 4.236473 2.701119 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217682 2.404609 2.736253 3.770821 3.740954 39 H 3.745766 3.873551 2.128160 3.619623 4.933521 40 H 5.150480 5.082988 3.426069 5.634580 6.461600 41 H 5.618416 5.715292 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902542 6.380366 5.604070 43 H 4.946264 5.440436 7.184151 5.796166 3.496988 44 H 6.482181 4.455503 5.010324 7.272175 6.979243 45 H 6.352371 6.866905 8.598708 6.902060 4.858291 46 H 4.551364 5.175713 6.187512 4.603160 3.701594 47 H 8.295138 8.713908 10.414655 8.643539 6.871711 48 H 7.033058 7.476909 8.553822 6.964517 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631426 6.808190 0.000000 19 C 1.384398 2.782244 7.990186 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289154 6.805316 4.477670 4.968745 22 C 6.647585 7.285150 1.372732 7.999154 8.549683 23 C 2.367948 2.385952 8.638688 1.386738 1.385789 24 C 7.903125 7.785802 1.469627 9.254268 9.154415 25 C 4.860633 4.329584 7.236778 5.528378 5.054232 26 C 9.117121 9.144846 2.510091 10.482224 10.509846 27 C 8.096654 7.560309 2.478797 9.398639 8.932491 28 C 10.309847 10.136087 3.778534 11.667601 11.514243 29 C 9.415952 8.726874 3.758258 10.700781 10.088624 30 C 10.449934 9.954940 4.270775 11.773042 11.329248 31 C 11.794312 11.171397 5.699849 13.102920 12.535936 32 H 2.737394 3.839847 4.307185 3.962915 4.804889 33 H 4.134195 4.488568 3.601249 5.466091 5.744531 34 H 2.891740 4.130850 4.753260 4.170995 5.125715 35 H 4.567336 3.837772 4.079397 5.587908 4.993009 36 H 3.379394 2.987599 5.339379 4.159435 3.834427 37 H 4.550627 4.618768 4.296385 5.510380 5.565370 38 H 4.019971 2.912290 4.911662 5.076964 4.231233 39 H 3.349931 1.084243 6.597694 3.866395 2.150147 40 H 2.152639 3.865558 8.641961 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642319 4.776943 7.076949 4.328116 5.335285 43 H 7.565513 8.324501 2.218383 8.906207 9.575593 44 H 5.748813 4.880644 7.944465 6.311233 5.510759 45 H 9.243484 9.539278 2.743505 10.610730 10.878089 46 H 7.329152 6.596419 2.663009 8.586564 7.957583 47 H 11.243773 11.168061 4.655573 12.610181 12.544847 48 H 9.753667 8.807056 4.626348 10.983837 10.135793 21 22 23 24 25 21 C 0.000000 22 C 6.858909 0.000000 23 C 5.029453 8.838363 0.000000 24 C 7.792680 2.538748 9.790578 0.000000 25 C 2.086392 7.652505 5.590151 7.922772 0.000000 26 C 8.851479 3.030383 11.093133 1.402083 9.054766 27 C 7.932774 3.772498 9.743924 1.401797 7.706168 28 C 9.882280 4.412786 12.194788 2.423614 9.871154 29 C 9.065732 4.954891 10.976517 2.423714 8.645694 30 C 9.984369 5.218405 12.147790 2.801384 9.689571 31 C 11.207891 6.623961 13.417128 4.230478 10.762020 32 H 4.929251 4.214137 4.829343 5.685352 6.023688 33 H 3.208717 3.810422 6.127885 4.617408 3.868192 34 H 2.646815 4.573974 5.115603 6.012482 4.133025 35 H 6.381466 4.856447 5.739533 4.877833 6.504311 36 H 6.127305 5.779524 4.326228 6.384550 6.556114 37 H 6.989258 4.637757 5.936941 5.353162 7.576929 38 H 3.679767 5.651092 5.130345 5.594543 3.147516 39 H 4.684814 7.266113 3.374203 7.405887 4.285865 40 H 4.982228 8.499905 2.161475 9.969966 6.270092 41 H 5.760725 9.423306 2.143365 9.828750 5.529081 42 H 1.081261 6.923725 5.118592 8.181011 3.146171 43 H 7.594853 1.080574 9.809186 2.948014 8.457042 44 H 3.131719 8.474583 6.179278 8.489495 1.081295 45 H 9.020179 2.735104 11.339439 2.163379 9.450540 46 H 7.311512 4.032207 8.834459 2.144710 6.977865 47 H 10.745455 5.075568 13.187407 3.407525 10.794298 48 H 9.379900 5.896470 11.127636 3.407679 8.730663 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806679 6.132903 8.072653 7.511250 8.386435 33 H 5.708263 4.907724 6.802908 6.144400 6.995919 34 H 7.046345 6.460839 8.261840 7.767110 8.585651 35 H 6.210588 4.666884 7.148837 5.851410 7.000145 36 H 7.675808 6.348618 8.731773 7.586158 8.698048 37 H 6.506446 5.547178 7.602819 6.796304 7.734608 38 H 6.923537 5.233993 7.772250 6.307222 7.508868 39 H 8.794305 7.001022 9.677537 8.075051 9.362676 40 H 11.139093 10.223008 12.373527 11.552592 12.568860 41 H 11.209047 9.477009 12.140740 10.555267 11.848427 42 H 9.171622 8.483506 10.283671 9.673158 10.517163 43 H 2.924596 4.318391 4.259795 5.319256 5.300339 44 H 9.620336 8.122330 10.324556 8.939304 10.016389 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311685 3.267960 0.000000 34 H 9.946132 2.606811 1.780840 0.000000 35 H 8.241637 3.058889 4.236005 4.729363 0.000000 36 H 9.976022 2.501622 4.708846 4.530439 1.776864 37 H 9.043411 2.479587 4.850440 4.872738 1.774776 38 H 8.674145 4.031669 2.578970 3.457737 3.465978 39 H 10.510396 4.294648 4.522941 4.587785 3.518083 40 H 13.925510 4.492715 6.144089 4.650081 6.463207 41 H 12.992157 5.782398 6.599056 6.127679 5.550947 42 H 11.787488 4.886533 3.596467 2.547343 6.813421 43 H 6.635374 5.148399 4.650953 5.354870 5.913583 44 H 10.991121 6.956143 4.760829 5.185097 7.101444 45 H 4.581250 6.840232 5.913452 7.066176 6.677294 46 H 4.599562 5.560273 4.419221 5.953869 3.807356 47 H 2.671930 8.952782 7.692719 9.102623 8.169155 48 H 2.674015 8.039525 6.635811 8.292840 6.068437 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971414 4.806462 0.000000 39 H 3.124494 4.674993 2.428618 0.000000 40 H 4.971084 6.163844 6.053536 4.949664 0.000000 41 H 4.496162 6.265517 4.783758 2.503055 4.297202 42 H 6.390816 7.161699 4.508391 5.347543 4.611213 43 H 6.816812 5.600644 6.644507 8.326990 9.338623 44 H 7.239402 8.323882 3.672627 4.672846 7.087208 45 H 7.988899 6.719534 7.451203 9.300774 11.178518 46 H 5.513861 4.932388 4.323050 5.981053 9.463451 47 H 9.719145 8.517682 8.802961 10.735903 13.278238 48 H 7.830214 7.208919 6.394229 8.049116 11.893658 41 42 43 44 45 41 H 0.000000 42 H 6.216389 0.000000 43 H 10.468449 7.587735 0.000000 44 H 5.796659 4.162824 9.281050 0.000000 45 H 11.648577 9.217359 2.265007 10.098806 0.000000 46 H 8.456091 7.926500 4.785226 7.369420 4.294129 47 H 13.192798 11.099751 4.712146 11.254614 2.455969 48 H 10.498176 10.077434 6.340722 8.904261 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757829 0.0627619 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8190872726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3034 2458. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1475 491. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000185 -0.000001248 -0.000000811 2 9 0.000000092 -0.000001084 -0.000000388 3 9 -0.000000134 0.000000278 -0.000000210 4 8 -0.000000059 0.000000609 0.000000203 5 7 -0.000000127 -0.000000407 0.000001112 6 7 -0.000000034 -0.000000106 -0.000000470 7 7 -0.000000227 0.000000093 0.000001669 8 7 -0.000000262 -0.000000464 0.000002158 9 7 -0.000000216 0.000001298 0.000000167 10 6 -0.000000099 -0.000000053 0.000000117 11 6 0.000000084 -0.000000187 -0.000000656 12 6 0.000000022 -0.000000606 0.000000507 13 6 -0.000000123 0.000000013 -0.000000079 14 6 0.000000085 0.000000415 -0.000001215 15 6 0.000000209 -0.000000371 -0.000000781 16 6 0.000000195 -0.000000435 -0.000000248 17 6 0.000000041 0.000000681 0.000000210 18 6 0.000000089 -0.000000342 -0.000000593 19 6 0.000000064 -0.000000419 -0.000000218 20 6 -0.000000054 0.000000795 -0.000000030 21 6 0.000000043 -0.000001039 0.000001499 22 6 0.000000191 -0.000001089 -0.000000728 23 6 0.000000056 0.000000214 -0.000000007 24 6 0.000000040 -0.000000025 -0.000000420 25 6 -0.000000161 -0.000000067 0.000001910 26 6 0.000000101 -0.000000333 -0.000000506 27 6 -0.000000051 0.000000647 -0.000000234 28 6 -0.000000009 -0.000000018 -0.000000243 29 6 -0.000000166 0.000000958 -0.000000096 30 6 -0.000000107 0.000000663 -0.000000127 31 6 0.000000114 0.000001118 -0.000000106 32 1 0.000000221 -0.000000612 -0.000000911 33 1 -0.000000047 -0.000000593 0.000000593 34 1 0.000000081 -0.000001067 0.000000305 35 1 0.000000032 0.000000817 -0.000000996 36 1 0.000000110 0.000000578 -0.000001194 37 1 0.000000170 0.000000276 -0.000001697 38 1 -0.000000122 0.000000589 0.000000685 39 1 -0.000000139 0.000001098 0.000000203 40 1 0.000000134 -0.000000842 -0.000000360 41 1 -0.000000162 0.000001260 0.000000095 42 1 -0.000000046 -0.000001314 0.000001343 43 1 0.000000253 -0.000001436 -0.000000756 44 1 -0.000000340 0.000000444 0.000002426 45 1 0.000000162 -0.000000827 -0.000000646 46 1 -0.000000031 0.000000855 -0.000000155 47 1 0.000000093 -0.000000208 -0.000000394 48 1 -0.000000149 0.000001495 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000043 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= -3.82D-11 DEPred=-3.87D-12 R= 9.87D+00 Trust test= 9.87D+00 RLast= 6.52D-05 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00133 0.00267 0.00300 0.00356 0.00526 Eigenvalues --- 0.00697 0.00974 0.01249 0.01381 0.01502 Eigenvalues --- 0.01800 0.01884 0.01980 0.02055 0.02074 Eigenvalues --- 0.02136 0.02142 0.02170 0.02174 0.02182 Eigenvalues --- 0.02184 0.02202 0.02211 0.02218 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02293 0.02413 Eigenvalues --- 0.02446 0.02490 0.02519 0.02885 0.03908 Eigenvalues --- 0.04855 0.04891 0.05388 0.05549 0.05631 Eigenvalues --- 0.05699 0.05854 0.06039 0.06535 0.06574 Eigenvalues --- 0.07289 0.08159 0.08378 0.09382 0.12778 Eigenvalues --- 0.14643 0.14900 0.15815 0.15962 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16013 Eigenvalues --- 0.16023 0.16062 0.16113 0.16992 0.17180 Eigenvalues --- 0.18194 0.19054 0.20029 0.21928 0.22105 Eigenvalues --- 0.22554 0.22793 0.23155 0.23737 0.24091 Eigenvalues --- 0.24237 0.24662 0.24811 0.24899 0.25009 Eigenvalues --- 0.25106 0.25421 0.25855 0.26507 0.26751 Eigenvalues --- 0.27663 0.28720 0.29350 0.31047 0.31180 Eigenvalues --- 0.32058 0.33009 0.33578 0.34439 0.34461 Eigenvalues --- 0.34528 0.34535 0.34776 0.35052 0.35195 Eigenvalues --- 0.35397 0.35406 0.35451 0.35479 0.35529 Eigenvalues --- 0.35581 0.35628 0.35779 0.35884 0.36050 Eigenvalues --- 0.36234 0.41148 0.41720 0.42377 0.42547 Eigenvalues --- 0.43014 0.44165 0.44958 0.45568 0.46135 Eigenvalues --- 0.46658 0.46802 0.47551 0.47630 0.47708 Eigenvalues --- 0.48572 0.48924 0.49643 0.51046 0.52150 Eigenvalues --- 0.53521 0.54113 0.56078 0.56769 0.60974 Eigenvalues --- 0.64861 0.65669 1.26800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.47600274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33019764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13587 D102 0.01417 -0.00000 0.00000 -0.00001 -0.00001 0.01415 D103 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D104 -3.12822 -0.00000 0.00000 -0.00001 -0.00001 -3.12823 D105 3.13674 0.00000 0.00000 0.00001 0.00001 3.13675 D106 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00284 D107 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00407 D108 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D109 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D111 3.13084 0.00000 0.00000 0.00001 0.00001 3.13085 D112 -0.00680 0.00000 0.00000 0.00001 0.00001 -0.00680 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D114 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13669 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000418 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.997094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741946 -1.722674 2.571849 2 9 0 -3.563213 -1.079048 1.751141 3 9 0 -7.003418 -1.085896 -1.415182 4 8 0 -0.861047 0.261836 -1.267186 5 7 0 -2.107419 2.032397 0.712579 6 7 0 1.542997 -1.031352 0.240423 7 7 0 -1.803217 2.730193 -0.401191 8 7 0 -3.486655 3.731685 0.713716 9 7 0 8.625027 0.979064 -1.666849 10 6 0 -1.548491 -0.219664 -0.143561 11 6 0 -0.888590 -1.574665 0.260117 12 6 0 -1.410699 0.799480 1.010331 13 6 0 -3.027494 -0.455808 -0.472253 14 6 0 -0.801807 -2.523276 -0.936556 15 6 0 0.472856 -1.398000 0.874646 16 6 0 -3.961874 -0.871115 0.476140 17 6 0 -3.506021 -0.266400 -1.770077 18 6 0 2.642428 -0.977843 1.065736 19 6 0 -5.299026 -1.089466 0.191702 20 6 0 -4.839469 -0.473281 -2.106986 21 6 0 -3.113893 2.640279 1.359504 22 6 0 2.393888 -1.320058 2.371688 23 6 0 -5.716079 -0.881627 -1.114404 24 6 0 3.935411 -0.568208 0.499877 25 6 0 -2.660011 3.737384 -0.356126 26 6 0 5.118482 -0.609961 1.251168 27 6 0 3.993909 -0.121333 -0.827495 28 6 0 6.324503 -0.212728 0.699333 29 6 0 5.195594 0.277520 -1.389852 30 6 0 6.370480 0.235300 -0.628206 31 6 0 7.613583 0.645409 -1.201632 32 1 0 -1.537101 -2.017816 1.022832 33 1 0 -0.349854 1.024238 1.148845 34 1 0 -1.820088 0.405579 1.940719 35 1 0 -0.139144 -2.106824 -1.696469 36 1 0 -1.790170 -2.680213 -1.376187 37 1 0 -0.406783 -3.491958 -0.619621 38 1 0 -1.040632 1.219543 -1.328204 39 1 0 -2.795521 0.044853 -2.527635 40 1 0 -5.988119 -1.410012 0.963763 41 1 0 -5.199828 -0.323407 -3.118372 42 1 0 -3.530526 2.262008 2.282787 43 1 0 3.076458 -1.352386 3.208762 44 1 0 -2.679238 4.499917 -1.122528 45 1 0 5.103979 -0.963374 2.277096 46 1 0 3.078128 -0.091657 -1.407410 47 1 0 7.235346 -0.249589 1.287368 48 1 0 5.232011 0.623770 -2.417365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429696 0.000000 3 F 8.734561 4.675539 0.000000 4 O 4.609344 4.267314 6.290231 0.000000 5 N 5.067182 3.588738 6.182388 2.933905 0.000000 6 N 2.560304 5.325215 8.705470 3.118437 4.789053 7 N 5.928309 4.715977 6.529380 2.780364 1.349052 8 N 7.147290 4.921917 6.333160 4.780967 2.188577 9 N 9.349274 12.824651 15.766284 9.521542 11.043396 10 C 3.857278 2.896125 5.667769 1.402481 2.473289 11 C 2.832783 3.101998 6.358981 2.388755 3.834210 12 C 3.665172 2.951437 6.380929 2.403801 1.447121 13 C 5.008012 2.370423 4.134501 2.416696 2.905431 14 C 3.915743 4.115200 6.383974 2.805293 5.017811 15 C 1.748806 4.142442 7.825305 3.020231 4.295545 16 C 5.219489 1.351960 3.588066 3.733348 3.453301 17 C 6.246461 3.614228 3.609614 2.743687 3.661166 18 C 2.536727 6.244197 9.960371 4.387900 5.634476 19 C 6.523756 2.333454 2.342443 4.863129 4.494852 20 C 7.389497 4.108641 2.352991 4.132009 4.657517 21 C 5.947490 3.766784 6.059015 4.199024 1.342021 22 C 1.712039 5.994182 10.134327 5.132094 5.852637 23 C 7.483443 3.589591 1.337697 4.990209 4.985161 24 C 3.977950 7.619448 11.117259 5.178561 6.582112 25 C 7.068139 5.334263 6.576534 4.018176 2.086736 26 C 4.704933 8.708721 12.420805 6.546518 7.712702 27 C 4.969416 8.042181 11.055178 4.889862 6.651059 28 C 6.078749 9.981168 13.522835 7.464887 8.725713 29 C 6.287355 9.403340 12.274992 6.057903 7.799603 30 C 6.764201 10.298886 13.462022 7.259751 8.769380 31 C 8.189407 11.688173 14.720725 8.483560 10.004291 32 H 2.771393 2.348798 6.057476 3.301219 4.101920 33 H 3.280625 3.887447 7.436182 2.584527 2.072618 34 H 3.389957 2.297508 6.352439 3.351280 2.058500 35 H 4.375206 4.966547 6.945479 2.513161 5.177912 36 H 4.787011 3.935427 5.451727 3.087200 5.164522 37 H 3.825627 4.626629 7.066658 3.836231 5.931730 38 H 5.200446 4.596662 6.393546 0.976308 2.442041 39 H 6.453105 4.490037 4.496948 2.319052 3.863004 40 H 6.926578 2.570929 2.606772 5.836015 5.193564 41 H 8.345133 5.192463 2.595223 4.753359 5.457930 42 H 5.849382 3.383248 6.078191 4.871254 2.131551 43 H 2.448003 6.803278 11.093051 6.176064 6.675348 44 H 8.004596 6.337526 7.070041 4.613900 3.127818 45 H 4.437426 8.683906 12.658475 7.045893 7.964083 46 H 4.894126 7.420161 10.130456 3.957489 5.991315 47 H 6.781160 10.840294 14.517080 8.505227 9.634579 48 H 7.110467 9.880890 12.394880 6.211221 8.102346 6 7 8 9 10 6 N 0.000000 7 N 5.075238 0.000000 8 N 6.943193 2.253878 0.000000 9 N 7.604907 10.649724 12.646614 0.000000 10 C 3.219251 2.972022 4.483811 10.356535 0.000000 11 C 2.491624 4.450357 5.925626 10.037113 1.560273 12 C 3.559358 2.423658 3.604913 10.388231 1.545674 13 C 4.661389 3.413870 4.376351 11.801151 1.533379 14 C 3.018149 5.374791 7.004023 10.082902 2.548137 15 C 1.296870 4.883671 6.482075 8.863832 2.551679 16 C 5.512244 4.289397 4.633362 12.901381 2.575429 17 C 5.488155 3.708499 4.706834 12.195252 2.545518 18 C 1.375774 5.972033 7.737521 6.862070 4.427306 19 C 6.842443 5.211718 5.176938 14.199024 3.864644 20 C 6.823316 4.731893 5.241012 13.549748 3.840559 21 C 6.034885 2.196816 1.321802 12.236041 3.590120 22 C 2.312932 6.458257 7.927784 7.773212 4.804133 23 C 7.385944 5.372561 5.440129 14.471859 4.330072 24 C 2.450605 6.680062 8.580319 5.392703 5.532511 25 C 6.384512 1.323087 1.352011 11.690955 4.115688 26 C 3.739421 7.861096 9.653348 4.830702 6.822472 27 C 2.824102 6.474536 8.554526 4.833492 5.585305 28 C 4.872734 8.713883 10.574375 3.508789 7.917989 29 C 4.208611 7.481738 9.577980 3.511397 6.876272 30 C 5.065917 8.548997 10.544599 2.591322 7.946821 31 C 6.460888 9.677973 11.679424 1.162226 9.263448 32 H 3.327503 4.964097 6.078905 10.930898 2.143351 33 H 2.938293 2.724914 4.166428 9.406310 2.157391 34 H 4.033127 3.299797 3.917392 11.065435 2.192925 35 H 2.781688 5.276705 7.148637 9.291624 2.821197 36 H 4.054895 5.497571 6.954005 11.043149 2.762621 37 H 3.255134 6.380667 7.965201 10.132143 3.498291 38 H 3.768588 1.929496 4.057503 9.674579 1.931998 39 H 5.257671 3.566158 4.957495 11.490980 2.703490 40 H 7.575244 6.042996 5.723364 15.039011 4.727938 41 H 7.566266 5.314558 5.836407 13.961733 4.710895 42 H 6.384208 3.225916 2.150316 12.845351 3.996789 43 H 3.356427 7.315083 8.668765 7.745571 5.823339 44 H 7.090828 2.102299 2.147998 11.852388 4.950899 45 H 4.102835 8.277984 9.913966 5.632543 7.118149 46 H 2.440289 5.727377 7.887553 5.655249 4.797843 47 H 5.840385 9.665710 11.451678 3.488294 8.899677 48 H 4.838604 7.615537 9.771281 3.493146 7.201164 11 12 13 14 15 11 C 0.000000 12 C 2.544009 0.000000 13 C 2.522522 2.527415 0.000000 14 C 1.529516 3.898951 3.073057 0.000000 15 C 1.504125 2.897431 3.867081 2.484243 0.000000 16 C 3.160177 3.095923 1.394631 3.835540 4.483664 17 C 3.561487 3.641035 1.396141 3.619532 4.909841 18 C 3.670601 4.426036 5.897962 4.273206 2.218128 19 C 4.437572 4.399699 2.449942 4.853221 5.820329 20 C 4.735575 4.805626 2.440473 4.677082 6.161658 21 C 4.891459 2.532060 3.598409 6.105729 5.422873 22 C 3.911294 4.562962 6.182743 4.754438 2.436714 23 C 5.066978 5.086936 2.796815 5.184275 6.521187 24 C 4.933704 5.541844 7.031338 5.322299 3.580265 25 C 5.633432 3.472645 4.210865 6.556346 6.140181 26 C 6.164231 6.683916 8.327716 6.595205 4.727009 27 C 5.209018 5.782326 7.038336 5.364710 4.113998 28 C 7.353672 7.807345 9.428231 7.668054 5.973054 29 C 6.570410 7.048151 8.306559 6.634663 5.499052 30 C 7.533869 7.971816 9.424641 7.690677 6.301444 31 C 8.907996 9.292696 10.722742 8.996090 7.712097 32 H 1.094844 2.820158 2.626104 2.152985 2.108568 33 H 2.798995 1.093204 3.462405 4.139808 2.572795 34 H 2.759253 1.090128 2.832358 4.230106 3.105962 35 H 2.161734 4.170158 3.545014 1.090882 2.736349 36 H 2.170846 4.236476 2.701119 1.093053 3.439710 37 H 2.163814 4.699046 4.013484 1.093087 2.718687 38 H 3.217682 2.404610 2.736251 3.770824 3.740952 39 H 3.745769 3.873550 2.128160 3.619628 4.933521 40 H 5.150478 5.082991 3.426069 5.634572 6.461601 41 H 5.618417 5.715292 3.426151 5.379808 7.019850 42 H 5.078492 2.872594 3.902539 6.380362 5.604069 43 H 4.946263 5.440424 7.184146 5.796170 3.496987 44 H 6.482181 4.455503 5.010324 7.272177 6.979242 45 H 6.352383 6.866832 8.598686 6.902113 4.858299 46 H 4.551353 5.175825 6.187547 4.603083 3.701588 47 H 8.295144 8.713863 10.414638 8.643572 6.871715 48 H 7.033049 7.477003 8.553851 6.964456 6.129800 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631427 6.808187 0.000000 19 C 1.384398 2.782244 7.990187 0.000000 20 C 2.756989 1.390824 8.142453 2.423808 0.000000 21 C 3.718775 4.289151 6.805317 4.477673 4.968744 22 C 6.647583 7.285145 1.372732 7.999153 8.549679 23 C 2.367948 2.385953 8.638687 1.386739 1.385790 24 C 7.903128 7.785801 1.469627 9.254270 9.154412 25 C 4.860635 4.329581 7.236776 5.528380 5.054230 26 C 9.117111 9.144834 2.510092 10.482216 10.509836 27 C 8.096673 7.560321 2.478797 9.398653 8.932499 28 C 10.309841 10.136077 3.778535 11.667595 11.514234 29 C 9.415970 8.726885 3.758258 10.700795 10.088630 30 C 10.449941 9.954940 4.270776 11.773046 11.329246 31 C 11.794319 11.171398 5.699850 13.102925 12.535934 32 H 2.737393 3.839850 4.307186 3.962915 4.804892 33 H 4.134196 4.488567 3.601249 5.466092 5.744531 34 H 2.891745 4.130852 4.753262 4.170999 5.125717 35 H 4.567327 3.837765 4.079401 5.587897 4.993000 36 H 3.379385 2.987605 5.339380 4.159425 3.834428 37 H 4.550624 4.618772 4.296381 5.510377 5.565373 38 H 4.019970 2.912288 4.911658 5.076963 4.231231 39 H 3.349931 1.084243 6.597690 3.866395 2.150146 40 H 2.152640 3.865558 8.641963 1.083364 3.409745 41 H 3.840968 2.165672 8.912690 3.399011 1.084077 42 H 3.642320 4.776940 7.076950 4.328118 5.335283 43 H 7.565511 8.324496 2.218383 8.906206 9.575589 44 H 5.748815 4.880642 7.944463 6.311235 5.510757 45 H 9.243465 9.539260 2.743508 10.610716 10.878075 46 H 7.329184 6.596444 2.663008 8.586588 7.957599 47 H 11.243759 11.168045 4.655574 12.610169 12.544833 48 H 9.753695 8.807076 4.626348 10.983858 10.135806 21 22 23 24 25 21 C 0.000000 22 C 6.858895 0.000000 23 C 5.029455 8.838361 0.000000 24 C 7.792691 2.538749 9.790577 0.000000 25 C 2.086392 7.652489 5.590152 7.922781 0.000000 26 C 8.851429 3.030381 11.093126 1.402083 9.054709 27 C 7.932863 3.772503 9.743934 1.401797 7.706267 28 C 9.882246 4.412786 12.194781 2.423614 9.871113 29 C 9.065824 4.954896 10.976525 2.423715 8.645795 30 C 9.984400 5.218408 12.147791 2.801384 9.689602 31 C 11.207929 6.623964 13.417129 4.230479 10.762060 32 H 4.929247 4.214138 4.829344 5.685353 6.023685 33 H 3.208718 3.810406 6.127886 4.617418 3.868193 34 H 2.646814 4.573964 5.115606 6.012492 4.133024 35 H 6.381464 4.856454 5.739523 4.877834 6.504311 36 H 6.127306 5.779527 4.326223 6.384549 6.556119 37 H 6.989257 4.637762 5.936941 5.353152 7.576929 38 H 3.679766 5.651079 5.130344 5.594545 3.147515 39 H 4.684810 7.266107 3.374203 7.405884 4.285860 40 H 4.982232 8.499906 2.161475 9.969969 6.270095 41 H 5.760723 9.423301 2.143365 9.828746 5.529078 42 H 1.081261 6.923712 5.118593 8.181022 3.146171 43 H 7.594839 1.080574 9.809184 2.948016 8.457024 44 H 3.131719 8.474565 6.179279 8.489503 1.081295 45 H 9.020073 2.735099 11.339428 2.163380 9.450425 46 H 7.311662 4.032212 8.834477 2.144710 6.978036 47 H 10.745385 5.075566 13.187396 3.407526 10.794217 48 H 9.380040 5.896476 11.127650 3.407679 8.730826 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453048 1.429095 32 H 6.806686 6.132897 8.072658 7.511244 8.386435 33 H 5.708220 4.907803 6.802881 6.144474 6.995943 34 H 7.046314 6.460898 8.261822 7.767168 8.585672 35 H 6.210618 4.666842 7.148859 5.851370 7.000137 36 H 7.675832 6.348583 8.731791 7.586123 8.698040 37 H 6.506482 5.547109 7.602841 6.796238 7.734586 38 H 6.923505 5.234048 7.772227 6.307275 7.508882 39 H 8.794292 7.001033 9.677526 8.075060 9.362674 40 H 11.139087 10.223023 12.373523 11.552606 12.568866 41 H 11.209037 9.477012 12.140730 10.555268 11.848422 42 H 9.171574 8.483590 10.283639 9.673244 10.517193 43 H 2.924591 4.318400 4.259794 5.319266 5.300345 44 H 9.620276 8.122431 10.324512 8.939411 10.016421 45 H 1.085190 3.402906 2.131309 3.872301 3.388454 46 H 3.391124 1.084361 3.871947 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311714 3.267955 0.000000 34 H 9.946157 2.606808 1.780840 0.000000 35 H 8.241628 3.058889 4.236007 4.729364 0.000000 36 H 9.976012 2.501620 4.708848 4.530438 1.776864 37 H 9.043386 2.479589 4.850437 4.872738 1.774776 38 H 8.674162 4.031668 2.578970 3.457737 3.465979 39 H 10.510395 4.294652 4.522939 4.587786 3.518081 40 H 13.925516 4.492714 6.144091 4.650086 6.463196 41 H 12.992152 5.782401 6.599055 6.127681 5.550938 42 H 11.787525 4.886525 3.596467 2.547339 6.813417 43 H 6.635381 5.148399 4.650937 5.354861 5.913591 44 H 10.991162 6.956141 4.760830 5.185096 7.101444 45 H 4.581249 6.840246 5.913362 7.066108 6.677352 46 H 4.599562 5.560261 4.419358 5.953967 3.807268 47 H 2.671929 8.952790 7.692665 9.102582 8.169192 48 H 2.674016 8.039515 6.635921 8.292925 6.068371 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971423 4.806464 0.000000 39 H 3.124508 4.674999 2.428614 0.000000 40 H 4.971071 6.163840 6.053536 4.949664 0.000000 41 H 4.496166 6.265521 4.783755 2.503054 4.297201 42 H 6.390812 7.161695 4.508388 5.347539 4.611217 43 H 6.816814 5.600647 6.644495 8.326984 9.338624 44 H 7.239409 8.323883 3.672627 4.672841 7.087211 45 H 7.988949 6.719613 7.451145 9.300756 11.178505 46 H 5.513794 4.932268 4.323158 5.981077 9.463475 47 H 9.719177 8.517729 8.802919 10.735886 13.278228 48 H 7.830158 7.208821 6.394315 8.049135 11.893679 41 42 43 44 45 41 H 0.000000 42 H 6.216387 0.000000 43 H 10.468445 7.587721 0.000000 44 H 5.796656 4.162824 9.281032 0.000000 45 H 11.648565 9.217256 2.264989 10.098686 0.000000 46 H 8.456101 7.926639 4.785236 7.369597 4.294129 47 H 13.192784 11.099684 4.712141 11.254527 2.455968 48 H 10.498182 10.077565 6.340734 8.904435 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757830 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188393464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2820 2552. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1343 228. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 -0.000001265 -0.000001150 2 9 0.000000065 -0.000001070 -0.000000372 3 9 -0.000000287 0.000000242 -0.000000232 4 8 -0.000000088 0.000000433 -0.000000023 5 7 -0.000000506 -0.000000370 0.000001488 6 7 0.000000145 -0.000000212 -0.000000369 7 7 -0.000000128 0.000000204 0.000001324 8 7 -0.000000080 -0.000000717 0.000001909 9 7 -0.000000319 0.000001254 0.000000225 10 6 0.000000102 -0.000000264 0.000000419 11 6 0.000000125 -0.000000134 -0.000000679 12 6 0.000000036 -0.000000670 0.000000246 13 6 -0.000000151 0.000000152 -0.000000514 14 6 0.000000036 0.000000354 -0.000001282 15 6 0.000000141 -0.000000151 -0.000000438 16 6 0.000000133 -0.000000494 0.000000156 17 6 0.000000101 0.000000707 0.000000225 18 6 -0.000000114 -0.000000385 -0.000000624 19 6 -0.000000132 -0.000000404 -0.000000355 20 6 -0.000000361 0.000000707 0.000000053 21 6 0.000000240 -0.000001135 0.000001516 22 6 0.000000340 -0.000001049 -0.000000554 23 6 0.000000529 0.000000343 -0.000000067 24 6 0.000000177 -0.000000068 -0.000000446 25 6 -0.000000292 0.000000161 0.000002156 26 6 0.000000327 -0.000000207 -0.000000605 27 6 -0.000000075 0.000000666 -0.000000318 28 6 -0.000000256 -0.000000088 -0.000000386 29 6 0.000000115 0.000000978 0.000000160 30 6 -0.000000003 0.000000706 -0.000000229 31 6 -0.000000065 0.000001104 -0.000000076 32 1 0.000000298 -0.000000738 -0.000000892 33 1 -0.000000025 -0.000000457 0.000000634 34 1 -0.000000016 -0.000001156 0.000000366 35 1 0.000000046 0.000000851 -0.000000980 36 1 0.000000075 0.000000591 -0.000001225 37 1 0.000000135 0.000000282 -0.000001704 38 1 -0.000000056 0.000000740 0.000000704 39 1 -0.000000096 0.000001068 0.000000218 40 1 0.000000189 -0.000000855 -0.000000327 41 1 -0.000000132 0.000001257 0.000000132 42 1 -0.000000139 -0.000001185 0.000001377 43 1 0.000000289 -0.000001409 -0.000000807 44 1 -0.000000344 0.000000404 0.000002421 45 1 0.000000151 -0.000000917 -0.000000600 46 1 -0.000000052 0.000000922 -0.000000169 47 1 0.000000081 -0.000000260 -0.000000382 48 1 -0.000000208 0.000001532 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000083 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 DE= 6.82D-11 DEPred=-3.00D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00127 0.00263 0.00289 0.00344 0.00526 Eigenvalues --- 0.00696 0.00974 0.01243 0.01404 0.01506 Eigenvalues --- 0.01801 0.01884 0.01976 0.02055 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02173 0.02182 Eigenvalues --- 0.02184 0.02202 0.02211 0.02218 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02296 0.02411 Eigenvalues --- 0.02442 0.02494 0.02520 0.02885 0.03905 Eigenvalues --- 0.04867 0.04892 0.05384 0.05547 0.05630 Eigenvalues --- 0.05699 0.05859 0.06033 0.06532 0.06573 Eigenvalues --- 0.07350 0.08111 0.08374 0.09369 0.12859 Eigenvalues --- 0.14576 0.15038 0.15838 0.15963 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16018 0.16071 0.16111 0.16937 0.17201 Eigenvalues --- 0.18281 0.19015 0.20194 0.21934 0.22110 Eigenvalues --- 0.22550 0.22788 0.23159 0.23732 0.24061 Eigenvalues --- 0.24252 0.24672 0.24815 0.24875 0.25003 Eigenvalues --- 0.25091 0.25456 0.25854 0.26435 0.26722 Eigenvalues --- 0.27656 0.28734 0.29348 0.31023 0.31236 Eigenvalues --- 0.32081 0.33054 0.33564 0.34424 0.34464 Eigenvalues --- 0.34528 0.34545 0.34777 0.34998 0.35207 Eigenvalues --- 0.35398 0.35407 0.35451 0.35480 0.35529 Eigenvalues --- 0.35574 0.35628 0.35793 0.35882 0.36059 Eigenvalues --- 0.36236 0.40977 0.41699 0.42413 0.42626 Eigenvalues --- 0.43008 0.44166 0.44952 0.45577 0.46060 Eigenvalues --- 0.46595 0.46788 0.47538 0.47632 0.47693 Eigenvalues --- 0.48640 0.48945 0.49641 0.51125 0.52166 Eigenvalues --- 0.53545 0.54122 0.56116 0.56751 0.60847 Eigenvalues --- 0.64858 0.65857 1.26747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.00521232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53158 0.46842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 -0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 0.00000 -0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 -0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R32 2.59409 0.00000 -0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 -0.00000 0.00000 0.00000 2.77719 R34 2.62056 -0.00000 -0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 0.00000 -0.00000 0.00000 -0.00000 2.64955 R41 2.64901 0.00000 -0.00000 0.00000 -0.00000 2.64901 R42 2.04335 0.00000 -0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 0.00000 -0.00000 0.00000 2.04915 R47 2.64913 -0.00000 -0.00000 0.00000 0.00000 2.64913 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 -0.00000 -0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 -0.00000 -0.00000 0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A3 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A4 1.91007 -0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 0.00000 -0.00000 0.00000 -0.00000 1.95741 A7 1.79221 -0.00000 -0.00000 0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 -0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 -0.00000 -0.00000 -0.00000 1.93255 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A14 1.92575 -0.00000 -0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 -0.00000 -0.00000 -0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 0.00000 -0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 -0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 -0.00000 -0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 -0.00000 -0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14875 -0.00000 -0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 -0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 -0.00000 -0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 -0.00000 0.00000 -0.00000 0.00000 1.98245 A37 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 0.00000 -0.00000 0.00000 0.00000 2.18989 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15840 -0.00000 -0.00000 -0.00000 -0.00000 2.15840 A42 2.13366 -0.00000 -0.00000 -0.00000 -0.00000 2.13366 A43 2.05312 -0.00000 -0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00019 0.00000 0.00000 0.00000 0.00000 2.00019 A46 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 -0.00000 -0.00000 -0.00000 2.20817 A48 2.04919 -0.00000 -0.00000 -0.00000 -0.00000 2.04919 A49 2.11135 -0.00000 -0.00000 -0.00000 -0.00000 2.11134 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06781 -0.00000 -0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 0.00000 -0.00000 0.00000 0.00000 2.12249 A53 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A54 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92836 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.231042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722675 2.571852 2 9 0 -3.563211 -1.079036 1.751148 3 9 0 -7.003422 -1.085899 -1.415169 4 8 0 -0.861049 0.261825 -1.267193 5 7 0 -2.107419 2.032400 0.712564 6 7 0 1.542997 -1.031351 0.240427 7 7 0 -1.803218 2.730188 -0.401212 8 7 0 -3.486650 3.731691 0.713694 9 7 0 8.625025 0.979081 -1.666839 10 6 0 -1.548491 -0.219667 -0.143563 11 6 0 -0.888590 -1.574666 0.260122 12 6 0 -1.410698 0.799484 1.010322 13 6 0 -3.027495 -0.455812 -0.472252 14 6 0 -0.801807 -2.523281 -0.936548 15 6 0 0.472856 -1.397998 0.874650 16 6 0 -3.961874 -0.871110 0.476146 17 6 0 -3.506023 -0.266412 -1.770076 18 6 0 2.642429 -0.977845 1.065739 19 6 0 -5.299027 -1.089461 0.191712 20 6 0 -4.839473 -0.473293 -2.106982 21 6 0 -3.113889 2.640288 1.359487 22 6 0 2.393890 -1.320060 2.371690 23 6 0 -5.716082 -0.881630 -1.114395 24 6 0 3.935412 -0.568209 0.499879 25 6 0 -2.660010 3.737381 -0.356150 26 6 0 5.118491 -0.610013 1.251154 27 6 0 3.993900 -0.121280 -0.827475 28 6 0 6.324511 -0.212776 0.699321 29 6 0 5.195584 0.277578 -1.389830 30 6 0 6.370479 0.235308 -0.628200 31 6 0 7.613581 0.645423 -1.201624 32 1 0 -1.537100 -2.017815 1.022838 33 1 0 -0.349854 1.024244 1.148834 34 1 0 -1.820087 0.405588 1.940713 35 1 0 -0.139140 -2.106834 -1.696460 36 1 0 -1.790169 -2.680217 -1.376180 37 1 0 -0.406787 -3.491964 -0.619608 38 1 0 -1.040632 1.219532 -1.328216 39 1 0 -2.795524 0.044833 -2.527637 40 1 0 -5.988119 -1.410000 0.963776 41 1 0 -5.199833 -0.323426 -3.118368 42 1 0 -3.530521 2.262025 2.282775 43 1 0 3.076461 -1.352386 3.208764 44 1 0 -2.679237 4.499909 -1.122558 45 1 0 5.103995 -0.963473 2.277065 46 1 0 3.078112 -0.091566 -1.407378 47 1 0 7.235362 -0.249677 1.287342 48 1 0 5.231994 0.623871 -2.417328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734561 4.675539 0.000000 4 O 4.609349 4.267314 6.290231 0.000000 5 N 5.067191 3.588735 6.182384 2.933907 0.000000 6 N 2.560303 5.325215 8.705472 3.118438 4.789052 7 N 5.928319 4.715975 6.529376 2.780364 1.349052 8 N 7.147300 4.921916 6.333159 4.780969 2.188577 9 N 9.349273 12.824647 15.766288 9.521542 11.043386 10 C 3.857281 2.896126 5.667769 1.402481 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834210 12 C 3.665181 2.951436 6.380927 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915739 4.115205 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246463 3.614229 3.609614 2.743686 3.661165 18 C 2.536726 6.244197 9.960372 4.387905 5.634479 19 C 6.523756 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657515 21 C 5.947499 3.766783 6.059014 4.199026 1.342021 22 C 1.712040 5.994182 10.134328 5.132101 5.852647 23 C 7.483443 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619446 11.117261 5.178565 6.582112 25 C 7.068149 5.334262 6.576532 4.018177 2.086736 26 C 4.704933 8.708727 12.420809 6.546531 7.712729 27 C 4.969415 8.042172 11.055178 4.889852 6.651026 28 C 6.078749 9.981172 13.522840 7.464898 8.725734 29 C 6.287354 9.403331 12.274993 6.057895 7.799571 30 C 6.764200 10.298883 13.462025 7.259753 8.769374 31 C 8.189406 11.688170 14.720729 8.483561 10.004282 32 H 2.771391 2.348802 6.057477 3.301219 4.101923 33 H 3.280636 3.887446 7.436181 2.584529 2.072618 34 H 3.389965 2.297504 6.352436 3.351280 2.058501 35 H 4.375201 4.966552 6.945488 2.513159 5.177912 36 H 4.787009 3.935435 5.451731 3.087192 5.164519 37 H 3.825623 4.626632 7.066659 3.836229 5.931731 38 H 5.200452 4.596662 6.393546 0.976308 2.442042 39 H 6.453106 4.490037 4.496949 2.319051 3.863005 40 H 6.926577 2.570928 2.606772 5.836015 5.193560 41 H 8.345134 5.192463 2.595223 4.753359 5.457928 42 H 5.849392 3.383251 6.078193 4.871258 2.131551 43 H 2.448004 6.803279 11.093052 6.176071 6.675357 44 H 8.004606 6.337525 7.070038 4.613901 3.127819 45 H 4.437426 8.683917 12.658481 7.045912 7.964133 46 H 4.894125 7.420146 10.130454 3.957465 5.991253 47 H 6.781159 10.840301 14.517086 8.505243 9.634614 48 H 7.110465 9.880876 12.394879 6.211205 8.102293 6 7 8 9 10 6 N 0.000000 7 N 5.075237 0.000000 8 N 6.943191 2.253878 0.000000 9 N 7.604908 10.649715 12.646599 0.000000 10 C 3.219251 2.972022 4.483813 10.356534 0.000000 11 C 2.491625 4.450357 5.925628 10.037114 1.560273 12 C 3.559356 2.423658 3.604913 10.388223 1.545674 13 C 4.661390 3.413869 4.376353 11.801151 1.533380 14 C 3.018150 5.374789 7.004024 10.082908 2.548136 15 C 1.296870 4.883673 6.482075 8.863833 2.551679 16 C 5.512245 4.289395 4.633362 12.901380 2.575429 17 C 5.488156 3.708498 4.706837 12.195255 2.545518 18 C 1.375774 5.972037 7.737524 6.862069 4.427308 19 C 6.842444 5.211714 5.176937 14.199024 3.864644 20 C 6.823318 4.731890 5.241013 13.549753 3.840559 21 C 6.034883 2.196816 1.321802 12.236027 3.590122 22 C 2.312933 6.458267 7.927793 7.773211 4.804137 23 C 7.385945 5.372557 5.440129 14.471862 4.330072 24 C 2.450605 6.680064 8.580318 5.392703 5.532512 25 C 6.384511 1.323087 1.352011 11.690942 4.115689 26 C 3.739418 7.861126 9.653378 4.830702 6.822481 27 C 2.824105 6.474500 8.554485 4.833492 5.585295 28 C 4.872733 8.713907 10.574398 3.508789 7.917996 29 C 4.208613 7.481704 9.577938 3.511396 6.876262 30 C 5.065917 8.548992 10.544589 2.591321 7.946820 31 C 6.460888 9.677965 11.679411 1.162226 9.263447 32 H 3.327503 4.964099 6.078909 10.930898 2.143352 33 H 2.938292 2.724914 4.166426 9.406301 2.157392 34 H 4.033125 3.299797 3.917393 11.065427 2.192924 35 H 2.781687 5.276705 7.148639 9.291627 2.821198 36 H 4.054895 5.497565 6.954005 11.043152 2.762618 37 H 3.255140 6.380666 7.965202 10.132155 3.498290 38 H 3.768588 1.929497 4.057504 9.674575 1.931998 39 H 5.257672 3.566159 4.957499 11.490984 2.703490 40 H 7.575244 6.042992 5.723362 15.039010 4.727938 41 H 7.566269 5.314555 5.836409 13.961739 4.710895 42 H 6.384207 3.225917 2.150316 12.845337 3.996794 43 H 3.356427 7.315094 8.668774 7.745567 5.823344 44 H 7.090827 2.102299 2.147998 11.852375 4.950901 45 H 4.102830 8.278037 9.914024 5.632544 7.118164 46 H 2.440295 5.727308 7.887480 5.655249 4.797822 47 H 5.840382 9.665750 11.451720 3.488294 8.899689 48 H 4.838607 7.615478 9.771213 3.493146 7.201148 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835544 4.483664 17 C 3.561487 3.641035 1.396141 3.619532 4.909842 18 C 3.670600 4.426038 5.897963 4.273206 2.218128 19 C 4.437574 4.399697 2.449942 4.853226 5.820329 20 C 4.735575 4.805625 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598411 6.105730 5.422873 22 C 3.911294 4.562969 6.182746 4.754436 2.436714 23 C 5.066979 5.086934 2.796814 5.184279 6.521188 24 C 4.933704 5.541844 7.031340 5.322299 3.580265 25 C 5.633433 3.472645 4.210866 6.556346 6.140182 26 C 6.164229 6.683935 8.327724 6.595192 4.727007 27 C 5.209022 5.782300 7.038330 5.364729 4.113999 28 C 7.353670 7.807359 9.428238 7.668045 5.973052 29 C 6.570413 7.048126 8.306554 6.634680 5.499053 30 C 7.533870 7.971811 9.424642 7.690681 6.301444 31 C 8.907997 9.292689 10.722743 8.996094 7.712097 32 H 1.094844 2.820161 2.626105 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572797 34 H 2.759253 1.090128 2.832356 4.230106 3.105962 35 H 2.161734 4.170158 3.545019 1.090882 2.736348 36 H 2.170846 4.236474 2.701119 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217682 2.404609 2.736252 3.770821 3.740953 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634577 6.461601 41 H 5.618418 5.715291 3.426151 5.379809 7.019851 42 H 5.078496 2.872597 3.902544 6.380367 5.604071 43 H 4.946264 5.440431 7.184149 5.796168 3.496988 44 H 6.482182 4.455503 5.010324 7.272176 6.979243 45 H 6.352377 6.866869 8.598697 6.902087 4.858295 46 H 4.551359 5.175777 6.187534 4.603118 3.701592 47 H 8.295141 8.713887 10.414648 8.643555 6.871713 48 H 7.033054 7.476964 8.553841 6.964483 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631427 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718775 4.289154 6.805319 4.477672 4.968745 22 C 6.647585 7.285148 1.372732 7.999154 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903128 7.785803 1.469627 9.254271 9.154416 25 C 4.860634 4.329583 7.236780 5.528378 5.054230 26 C 9.117117 9.144842 2.510092 10.482221 10.509843 27 C 8.096667 7.560319 2.478797 9.398650 8.932498 28 C 10.309846 10.136084 3.778534 11.667599 11.514240 29 C 9.415965 8.726883 3.758259 10.700791 10.088631 30 C 10.449940 9.954943 4.270776 11.773047 11.329250 31 C 11.794319 11.171401 5.699850 13.102926 12.535938 32 H 2.737395 3.839849 4.307185 3.962917 4.804892 33 H 4.134195 4.488568 3.601253 5.466091 5.744531 34 H 2.891741 4.130850 4.753263 4.170995 5.125715 35 H 4.567333 3.837770 4.079398 5.587905 4.993007 36 H 3.379391 2.987601 5.339379 4.159432 3.834428 37 H 4.550626 4.618769 4.296383 5.510379 5.565372 38 H 4.019970 2.912289 4.911662 5.076963 4.231232 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865558 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642322 4.776945 7.076952 4.328119 5.335287 43 H 7.565512 8.324499 2.218383 8.906207 9.575592 44 H 5.748814 4.880643 7.944467 6.311233 5.510757 45 H 9.243474 9.539270 2.743506 10.610723 10.878083 46 H 7.329172 6.596436 2.663009 8.586580 7.957595 47 H 11.243767 11.168054 4.655574 12.610176 12.544842 48 H 9.753685 8.807070 4.626348 10.983852 10.135804 21 22 23 24 25 21 C 0.000000 22 C 6.858902 0.000000 23 C 5.029454 8.838363 0.000000 24 C 7.792690 2.538749 9.790579 0.000000 25 C 2.086392 7.652499 5.590150 7.922782 0.000000 26 C 8.851455 3.030382 11.093131 1.402083 9.054741 27 C 7.932826 3.772501 9.743932 1.401797 7.706227 28 C 9.882266 4.412785 12.194786 2.423614 9.871138 29 C 9.065786 4.954894 10.976524 2.423714 8.645755 30 C 9.984390 5.218407 12.147793 2.801384 9.689595 31 C 11.207917 6.623962 13.417132 4.230478 10.762049 32 H 4.929251 4.214137 4.829345 5.685352 6.023688 33 H 3.208717 3.810416 6.127885 4.617418 3.868192 34 H 2.646815 4.573971 5.115603 6.012491 4.133025 35 H 6.381466 4.856450 5.739530 4.877832 6.504312 36 H 6.127306 5.779526 4.326227 6.384548 6.556115 37 H 6.989259 4.637761 5.936941 5.353157 7.576929 38 H 3.679767 5.651086 5.130344 5.594547 3.147517 39 H 4.684813 7.266111 3.374203 7.405887 4.285864 40 H 4.982230 8.499906 2.161475 9.969969 6.270092 41 H 5.760725 9.423304 2.143365 9.828750 5.529078 42 H 1.081261 6.923719 5.118595 8.181020 3.146171 43 H 7.594847 1.080574 9.809186 2.948015 8.457035 44 H 3.131719 8.474576 6.179277 8.489505 1.081295 45 H 9.020125 2.735101 11.339434 2.163380 9.450483 46 H 7.311597 4.032210 8.834472 2.144710 6.977963 47 H 10.745422 5.075567 13.187403 3.407526 10.794261 48 H 9.379980 5.896473 11.127647 3.407679 8.730757 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806682 6.132900 8.072655 7.511247 8.386435 33 H 5.708244 4.907772 6.802898 6.144445 6.995937 34 H 7.046332 6.460874 8.261834 7.767145 8.585666 35 H 6.210602 4.666860 7.148847 5.851387 7.000139 36 H 7.675820 6.348598 8.731781 7.586138 8.698042 37 H 6.506465 5.547140 7.602830 6.796268 7.734595 38 H 6.923523 5.234027 7.772242 6.307255 7.508880 39 H 8.794300 7.001030 9.677534 8.075059 9.362678 40 H 11.139091 10.223018 12.373526 11.552602 12.568865 41 H 11.209044 9.477014 12.140737 10.555272 11.848428 42 H 9.171600 8.483555 10.283658 9.673209 10.517183 43 H 2.924593 4.318396 4.259794 5.319261 5.300342 44 H 9.620310 8.122390 10.324540 8.939369 10.016415 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311706 3.267959 0.000000 34 H 9.946150 2.606810 1.780840 0.000000 35 H 8.241630 3.058889 4.236007 4.729363 0.000000 36 H 9.976015 2.501622 4.708847 4.530438 1.776864 37 H 9.043397 2.479587 4.850440 4.872738 1.774776 38 H 8.674159 4.031669 2.578971 3.457737 3.465978 39 H 10.510399 4.294651 4.522940 4.587785 3.518083 40 H 13.925516 4.492717 6.144089 4.650082 6.463204 41 H 12.992158 5.782401 6.599056 6.127679 5.550945 42 H 11.787513 4.886533 3.596466 2.547342 6.813422 43 H 6.635377 5.148399 4.650947 5.354867 5.913587 44 H 10.991152 6.956143 4.760829 5.185097 7.101445 45 H 4.581250 6.840239 5.913408 7.066143 6.677323 46 H 4.599562 5.560267 4.419299 5.953925 3.807307 47 H 2.671930 8.952785 7.692695 9.102604 8.169173 48 H 2.674016 8.039520 6.635875 8.292889 6.068400 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971416 4.806462 0.000000 39 H 3.124498 4.674995 2.428616 0.000000 40 H 4.971080 6.163843 6.053536 4.949664 0.000000 41 H 4.496164 6.265519 4.783756 2.503055 4.297202 42 H 6.390817 7.161700 4.508392 5.347544 4.611217 43 H 6.816813 5.600647 6.644502 8.326988 9.338624 44 H 7.239404 8.323883 3.672628 4.672844 7.087208 45 H 7.988925 6.719576 7.451175 9.300766 11.178511 46 H 5.513824 4.932323 4.323112 5.981069 9.463467 47 H 9.719161 8.517706 8.802942 10.735896 13.278234 48 H 7.830183 7.208866 6.394280 8.049130 11.893672 41 42 43 44 45 41 H 0.000000 42 H 6.216391 0.000000 43 H 10.468448 7.587729 0.000000 44 H 5.796656 4.162824 9.281043 0.000000 45 H 11.648573 9.217306 2.264997 10.098747 0.000000 46 H 8.456100 7.926579 4.785232 7.369521 4.294130 47 H 13.192793 11.099719 4.712143 11.254575 2.455968 48 H 10.498183 10.077509 6.340728 8.904363 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757830 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187091229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3489 3064. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2726 1896. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000237 -0.000001229 -0.000000805 2 9 0.000000176 -0.000001109 -0.000000217 3 9 0.000000113 0.000000313 -0.000000133 4 8 -0.000000045 0.000000487 0.000000150 5 7 -0.000000083 -0.000000668 0.000001292 6 7 0.000000232 -0.000000009 -0.000000578 7 7 -0.000000026 0.000000243 0.000001224 8 7 -0.000000011 -0.000000718 0.000001988 9 7 -0.000000133 0.000001324 0.000000126 10 6 0.000000119 -0.000000012 0.000000037 11 6 0.000000103 -0.000000192 -0.000000765 12 6 0.000000005 -0.000000696 0.000000418 13 6 0.000000153 0.000000116 -0.000000014 14 6 0.000000096 0.000000416 -0.000001201 15 6 0.000000049 -0.000000432 -0.000000606 16 6 -0.000000112 -0.000000538 -0.000000051 17 6 -0.000000267 0.000000695 -0.000000181 18 6 0.000000107 -0.000000425 -0.000000474 19 6 -0.000000049 -0.000000399 -0.000000382 20 6 -0.000000167 0.000000729 0.000000141 21 6 -0.000000318 -0.000000565 0.000001503 22 6 0.000000197 -0.000001028 -0.000000795 23 6 0.000000040 0.000000241 -0.000000171 24 6 0.000000057 -0.000000037 -0.000000388 25 6 -0.000000444 0.000000054 0.000002264 26 6 0.000000012 -0.000000328 -0.000000525 27 6 -0.000000087 0.000000603 -0.000000142 28 6 -0.000000037 -0.000000057 -0.000000157 29 6 -0.000000211 0.000000972 -0.000000134 30 6 -0.000000060 0.000000673 -0.000000137 31 6 0.000000079 0.000001107 -0.000000084 32 1 0.000000135 -0.000000647 -0.000000852 33 1 0.000000056 -0.000000569 0.000000588 34 1 0.000000020 -0.000001126 0.000000404 35 1 0.000000052 0.000000854 -0.000001004 36 1 0.000000050 0.000000584 -0.000001211 37 1 0.000000166 0.000000284 -0.000001669 38 1 -0.000000151 0.000000675 0.000000746 39 1 -0.000000074 0.000001108 0.000000210 40 1 0.000000162 -0.000000839 -0.000000360 41 1 -0.000000106 0.000001254 0.000000173 42 1 -0.000000033 -0.000001373 0.000001368 43 1 0.000000189 -0.000001421 -0.000000829 44 1 -0.000000292 0.000000341 0.000002452 45 1 0.000000170 -0.000000823 -0.000000695 46 1 -0.000000048 0.000000870 -0.000000169 47 1 0.000000116 -0.000000210 -0.000000406 48 1 -0.000000139 0.000001511 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002452 RMS 0.000000673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000056 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= -2.05D-11 DEPred=-2.23D-11 R= 9.17D-01 Trust test= 9.17D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00116 0.00247 0.00297 0.00341 0.00523 Eigenvalues --- 0.00671 0.00977 0.01246 0.01397 0.01505 Eigenvalues --- 0.01800 0.01886 0.01983 0.02055 0.02074 Eigenvalues --- 0.02136 0.02142 0.02172 0.02176 0.02182 Eigenvalues --- 0.02185 0.02203 0.02211 0.02219 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02296 0.02415 Eigenvalues --- 0.02444 0.02496 0.02520 0.02887 0.03907 Eigenvalues --- 0.04876 0.04891 0.05425 0.05551 0.05632 Eigenvalues --- 0.05700 0.05855 0.06056 0.06545 0.06572 Eigenvalues --- 0.07344 0.08160 0.08377 0.09361 0.12916 Eigenvalues --- 0.14534 0.15002 0.15886 0.15963 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16022 0.16076 0.16109 0.16932 0.17232 Eigenvalues --- 0.18429 0.19065 0.20003 0.21907 0.22098 Eigenvalues --- 0.22532 0.22785 0.23200 0.23748 0.24092 Eigenvalues --- 0.24279 0.24674 0.24821 0.24877 0.25014 Eigenvalues --- 0.25092 0.25474 0.25858 0.26427 0.26773 Eigenvalues --- 0.27684 0.28727 0.29356 0.31008 0.31309 Eigenvalues --- 0.32107 0.33018 0.33620 0.34442 0.34474 Eigenvalues --- 0.34527 0.34544 0.34775 0.35040 0.35240 Eigenvalues --- 0.35395 0.35407 0.35458 0.35489 0.35532 Eigenvalues --- 0.35583 0.35631 0.35787 0.35887 0.36036 Eigenvalues --- 0.36252 0.41022 0.41726 0.42428 0.42726 Eigenvalues --- 0.43125 0.44115 0.44942 0.45586 0.46072 Eigenvalues --- 0.46587 0.46781 0.47540 0.47633 0.47704 Eigenvalues --- 0.48687 0.48974 0.49676 0.51221 0.52261 Eigenvalues --- 0.53514 0.54197 0.56136 0.56720 0.60795 Eigenvalues --- 0.64877 0.65958 1.26761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.49450221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57312 0.42688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 -0.00000 0.00000 -0.00000 2.52788 R5 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 -0.00000 0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 0.00000 -0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 0.00000 -0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 -0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 -0.00000 0.00000 -0.00000 2.89037 R20 2.84238 0.00000 -0.00000 0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 -0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 -0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 -0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61613 0.00000 -0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 -0.00000 0.00000 -0.00000 2.62828 R31 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 -0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 -0.00000 0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R39 2.04199 -0.00000 -0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 -0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 0.00000 2.61630 R44 2.05071 -0.00000 -0.00000 0.00000 -0.00000 2.05071 R45 2.61806 0.00000 -0.00000 0.00000 0.00000 2.61806 R46 2.04915 -0.00000 -0.00000 0.00000 -0.00000 2.04915 R47 2.64913 0.00000 -0.00000 0.00000 0.00000 2.64913 R48 2.04997 0.00000 -0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.694093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722664 2.571852 2 9 0 -3.563212 -1.079043 1.751144 3 9 0 -7.003419 -1.085901 -1.415178 4 8 0 -0.861049 0.261835 -1.267188 5 7 0 -2.107426 2.032399 0.712573 6 7 0 1.542999 -1.031350 0.240425 7 7 0 -1.803225 2.730194 -0.401198 8 7 0 -3.486665 3.731684 0.713706 9 7 0 8.625032 0.979058 -1.666847 10 6 0 -1.548491 -0.219663 -0.143561 11 6 0 -0.888588 -1.574662 0.260120 12 6 0 -1.410703 0.799484 1.010328 13 6 0 -3.027494 -0.455809 -0.472253 14 6 0 -0.801804 -2.523274 -0.936553 15 6 0 0.472858 -1.397993 0.874649 16 6 0 -3.961874 -0.871114 0.476142 17 6 0 -3.506022 -0.266406 -1.770077 18 6 0 2.642431 -0.977841 1.065738 19 6 0 -5.299026 -1.089466 0.191705 20 6 0 -4.839470 -0.473288 -2.106985 21 6 0 -3.113901 2.640280 1.359497 22 6 0 2.393890 -1.320050 2.371691 23 6 0 -5.716080 -0.881631 -1.114401 24 6 0 3.935414 -0.568209 0.499878 25 6 0 -2.660021 3.737382 -0.356135 26 6 0 5.118489 -0.609991 1.251160 27 6 0 3.993908 -0.121307 -0.827485 28 6 0 6.324511 -0.212760 0.699325 29 6 0 5.195593 0.277546 -1.389842 30 6 0 6.370484 0.235297 -0.628205 31 6 0 7.613588 0.645405 -1.201631 32 1 0 -1.537097 -2.017815 1.022835 33 1 0 -0.349859 1.024246 1.148842 34 1 0 -1.820091 0.405584 1.940717 35 1 0 -0.139138 -2.106823 -1.696464 36 1 0 -1.790166 -2.680210 -1.376185 37 1 0 -0.406781 -3.491957 -0.619616 38 1 0 -1.040634 1.219542 -1.328207 39 1 0 -2.795522 0.044845 -2.527636 40 1 0 -5.988119 -1.410010 0.963768 41 1 0 -5.199830 -0.323418 -3.118371 42 1 0 -3.530534 2.262012 2.282782 43 1 0 3.076460 -1.352375 3.208765 44 1 0 -2.679249 4.499913 -1.122540 45 1 0 5.103990 -0.963429 2.277079 46 1 0 3.078123 -0.091608 -1.407394 47 1 0 7.235358 -0.249644 1.287352 48 1 0 5.232007 0.623817 -2.417347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429696 0.000000 3 F 8.734561 4.675539 0.000000 4 O 4.609345 4.267314 6.290231 0.000000 5 N 5.067183 3.588735 6.182383 2.933907 0.000000 6 N 2.560303 5.325218 8.705473 3.118440 4.789059 7 N 5.928311 4.715975 6.529376 2.780365 1.349053 8 N 7.147291 4.921914 6.333153 4.780968 2.188577 9 N 9.349273 12.824654 15.766289 9.521547 11.043406 10 C 3.857278 2.896126 5.667769 1.402481 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834210 12 C 3.665173 2.951436 6.380927 2.403802 1.447121 13 C 5.008012 2.370424 4.134501 2.416696 2.905429 14 C 3.915743 4.115203 6.383976 2.805291 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219489 1.351960 3.588066 3.733348 3.453297 17 C 6.246461 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960373 4.387904 5.634484 19 C 6.523756 2.333454 2.342443 4.863129 4.494847 20 C 7.389497 4.108642 2.352991 4.132009 4.657514 21 C 5.947491 3.766780 6.059009 4.199025 1.342021 22 C 1.712040 5.994183 10.134328 5.132097 5.852643 23 C 7.483442 3.589591 1.337697 4.990209 4.985157 24 C 3.977949 7.619450 11.117262 5.178566 6.582121 25 C 7.068140 5.334261 6.576529 4.018177 2.086736 26 C 4.704933 8.708728 12.420809 6.546528 7.712727 27 C 4.969415 8.042180 11.055181 4.889861 6.651053 28 C 6.078749 9.981174 13.522840 7.464896 8.725736 29 C 6.287354 9.403340 12.274996 6.057904 7.799599 30 C 6.764200 10.298889 13.462026 7.259756 8.769391 31 C 8.189406 11.688176 14.720730 8.483566 10.004301 32 H 2.771392 2.348801 6.057478 3.301219 4.101922 33 H 3.280627 3.887446 7.436181 2.584528 2.072618 34 H 3.389957 2.297505 6.352436 3.351280 2.058501 35 H 4.375204 4.966551 6.945485 2.513160 5.177913 36 H 4.787012 3.935432 5.451729 3.087194 5.164519 37 H 3.825630 4.626631 7.066658 3.836230 5.931731 38 H 5.200446 4.596662 6.393546 0.976308 2.442042 39 H 6.453104 4.490037 4.496948 2.319052 3.863004 40 H 6.926577 2.570928 2.606772 5.836015 5.193559 41 H 8.345133 5.192463 2.595223 4.753359 5.457927 42 H 5.849384 3.383246 6.078187 4.871257 2.131551 43 H 2.448004 6.803279 11.093052 6.176067 6.675353 44 H 8.004598 6.337524 7.070035 4.613901 3.127819 45 H 4.437426 8.683914 12.658479 7.045905 7.964118 46 H 4.894125 7.420157 10.130457 3.957481 5.991293 47 H 6.781159 10.840301 14.517085 8.505239 9.634610 48 H 7.110466 9.880887 12.394883 6.211217 8.102332 6 7 8 9 10 6 N 0.000000 7 N 5.075244 0.000000 8 N 6.943198 2.253878 0.000000 9 N 7.604907 10.649736 12.646627 0.000000 10 C 3.219254 2.972023 4.483812 10.356540 0.000000 11 C 2.491625 4.450358 5.925627 10.037114 1.560273 12 C 3.559362 2.423658 3.604913 10.388238 1.545674 13 C 4.661391 3.413869 4.376350 11.801156 1.533380 14 C 3.018148 5.374790 7.004022 10.082901 2.548137 15 C 1.296870 4.883673 6.482076 8.863833 2.551679 16 C 5.512247 4.289395 4.633358 12.901385 2.575429 17 C 5.488157 3.708497 4.706833 12.195257 2.545518 18 C 1.375774 5.972041 7.737529 6.862070 4.427309 19 C 6.842446 5.211714 5.176932 14.199028 3.864644 20 C 6.823319 4.731890 5.241008 13.549754 3.840559 21 C 6.034891 2.196816 1.321802 12.236052 3.590121 22 C 2.312932 6.458263 7.927790 7.773212 4.804135 23 C 7.385946 5.372557 5.440124 14.471864 4.330072 24 C 2.450605 6.680073 8.580330 5.392703 5.532515 25 C 6.384518 1.323087 1.352011 11.690968 4.115689 26 C 3.739419 7.861122 9.653376 4.830703 6.822480 27 C 2.824104 6.474529 8.554518 4.833492 5.585303 28 C 4.872733 8.713909 10.574403 3.508789 7.917996 29 C 4.208612 7.481734 9.577974 3.511396 6.876271 30 C 5.065917 8.549009 10.544611 2.591322 7.946825 31 C 6.460888 9.677985 11.679436 1.162226 9.263452 32 H 3.327503 4.964099 6.078907 10.930897 2.143352 33 H 2.938300 2.724914 4.166427 9.406318 2.157392 34 H 4.033131 3.299797 3.917392 11.065441 2.192924 35 H 2.781685 5.276706 7.148638 9.291621 2.821198 36 H 4.054893 5.497567 6.954002 11.043146 2.762618 37 H 3.255135 6.380667 7.965200 10.132143 3.498290 38 H 3.768591 1.929497 4.057504 9.674586 1.931998 39 H 5.257673 3.566159 4.957496 11.490986 2.703490 40 H 7.575246 6.042992 5.723357 15.039015 4.727938 41 H 7.566269 5.314555 5.836403 13.961739 4.710895 42 H 6.384214 3.225917 2.150316 12.845362 3.996792 43 H 3.356427 7.315088 8.668770 7.745569 5.823341 44 H 7.090834 2.102299 2.147998 11.852403 4.950900 45 H 4.102831 8.278021 9.914008 5.632544 7.118159 46 H 2.440292 5.727351 7.887526 5.655249 4.797836 47 H 5.840383 9.665745 11.451717 3.488294 8.899687 48 H 4.838606 7.615521 9.771262 3.493146 7.201161 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867081 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835542 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670601 4.426041 5.897964 4.273205 2.218128 19 C 4.437574 4.399697 2.449942 4.853224 5.820330 20 C 4.735576 4.805625 2.440473 4.677083 6.161659 21 C 4.891460 2.532061 3.598408 6.105729 5.422874 22 C 3.911294 4.562966 6.182745 4.754438 2.436714 23 C 5.066979 5.086933 2.796814 5.184277 6.521188 24 C 4.933704 5.541851 7.031342 5.322297 3.580265 25 C 5.633433 3.472645 4.210864 6.556346 6.140183 26 C 6.164230 6.683934 8.327723 6.595195 4.727008 27 C 5.209020 5.782320 7.038336 5.364717 4.113998 28 C 7.353671 7.807361 9.428238 7.668046 5.973053 29 C 6.570411 7.048147 8.306560 6.634669 5.499053 30 C 7.533870 7.971823 9.424645 7.690676 6.301444 31 C 8.907997 9.292703 10.722747 8.996088 7.712097 32 H 1.094844 2.820160 2.626105 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759253 1.090128 2.832357 4.230106 3.105963 35 H 2.161734 4.170159 3.545017 1.090882 2.736348 36 H 2.170846 4.236474 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217682 2.404609 2.736252 3.770822 3.740952 39 H 3.745768 3.873550 2.128160 3.619626 4.933521 40 H 5.150480 5.082988 3.426069 5.634575 6.461602 41 H 5.618418 5.715291 3.426151 5.379808 7.019851 42 H 5.078495 2.872596 3.902540 6.380364 5.604072 43 H 4.946264 5.440427 7.184148 5.796170 3.496988 44 H 6.482182 4.455503 5.010323 7.272177 6.979244 45 H 6.352379 6.866858 8.598694 6.902097 4.858296 46 H 4.551357 5.175807 6.187544 4.603099 3.701590 47 H 8.295142 8.713885 10.414646 8.643559 6.871714 48 H 7.033052 7.476992 8.553850 6.964467 6.129801 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631429 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718771 4.289150 6.805324 4.477668 4.968741 22 C 6.647585 7.285147 1.372732 7.999154 8.549681 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903131 7.785804 1.469627 9.254273 9.154416 25 C 4.860632 4.329581 7.236784 5.528376 5.054227 26 C 9.117117 9.144841 2.510092 10.482221 10.509842 27 C 8.096673 7.560323 2.478797 9.398654 8.932501 28 C 10.309847 10.136084 3.778534 11.667600 11.514240 29 C 9.415971 8.726887 3.758259 10.700796 10.088634 30 C 10.449944 9.954945 4.270776 11.773050 11.329251 31 C 11.794323 11.171403 5.699850 13.102929 12.535940 32 H 2.737396 3.839850 4.307185 3.962917 4.804893 33 H 4.134195 4.488567 3.601257 5.466091 5.744530 34 H 2.891742 4.130850 4.753267 4.170996 5.125715 35 H 4.567331 3.837768 4.079398 5.587902 4.993004 36 H 3.379388 2.987602 5.339378 4.159429 3.834427 37 H 4.550625 4.618770 4.296381 5.510378 5.565372 38 H 4.019970 2.912289 4.911662 5.076963 4.231231 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865558 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642317 4.776940 7.076957 4.328114 5.335281 43 H 7.565512 8.324497 2.218383 8.906207 9.575590 44 H 5.748812 4.880641 7.944471 6.311231 5.510754 45 H 9.243472 9.539267 2.743507 10.610722 10.878081 46 H 7.329181 6.596443 2.663009 8.586586 7.957599 47 H 11.243767 11.168053 4.655574 12.610176 12.544840 48 H 9.753693 8.807076 4.626348 10.983858 10.135808 21 22 23 24 25 21 C 0.000000 22 C 6.858900 0.000000 23 C 5.029450 8.838363 0.000000 24 C 7.792701 2.538749 9.790580 0.000000 25 C 2.086392 7.652495 5.590147 7.922793 0.000000 26 C 8.851454 3.030382 11.093131 1.402083 9.054738 27 C 7.932855 3.772501 9.743935 1.401797 7.706259 28 C 9.882271 4.412785 12.194786 2.423614 9.871141 29 C 9.065818 4.954895 10.976528 2.423714 8.645791 30 C 9.984410 5.218407 12.147795 2.801384 9.689615 31 C 11.207940 6.623963 13.417134 4.230479 10.762073 32 H 4.929249 4.214137 4.829346 5.685352 6.023687 33 H 3.208718 3.810412 6.127884 4.617427 3.868193 34 H 2.646815 4.573968 5.115603 6.012498 4.133025 35 H 6.381465 4.856452 5.739527 4.877830 6.504312 36 H 6.127304 5.779527 4.326225 6.384546 6.556115 37 H 6.989257 4.637764 5.936941 5.353151 7.576929 38 H 3.679767 5.651082 5.130344 5.594551 3.147517 39 H 4.684810 7.266109 3.374203 7.405888 4.285862 40 H 4.982226 8.499907 2.161475 9.969971 6.270090 41 H 5.760721 9.423303 2.143365 9.828750 5.529075 42 H 1.081261 6.923718 5.118589 8.181031 3.146171 43 H 7.594844 1.080574 9.809185 2.948015 8.457030 44 H 3.131719 8.474572 6.179274 8.489515 1.081295 45 H 9.020111 2.735100 11.339433 2.163380 9.450466 46 H 7.311638 4.032211 8.834477 2.144710 6.978009 47 H 10.745419 5.075566 13.187402 3.407526 10.794256 48 H 9.380024 5.896474 11.127652 3.407679 8.730807 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453048 1.429096 32 H 6.806683 6.132899 8.072655 7.511246 8.386434 33 H 5.708242 4.907797 6.802900 6.144470 6.995952 34 H 7.046331 6.460893 8.261836 7.767164 8.585678 35 H 6.210606 4.666847 7.148848 5.851374 7.000134 36 H 7.675823 6.348588 8.731783 7.586128 8.698037 37 H 6.506469 5.547121 7.602830 6.796248 7.734585 38 H 6.923520 5.234043 7.772241 6.307272 7.508888 39 H 8.794298 7.001034 9.677532 8.075063 9.362679 40 H 11.139092 10.223023 12.373527 11.552607 12.568869 41 H 11.209042 9.477015 12.140736 10.555273 11.848428 42 H 9.171600 8.483584 10.283663 9.673239 10.517203 43 H 2.924592 4.318397 4.259794 5.319263 5.300343 44 H 9.620307 8.122423 10.324542 8.939406 10.016436 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871947 2.149479 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311722 3.267958 0.000000 34 H 9.946163 2.606809 1.780840 0.000000 35 H 8.241624 3.058889 4.236008 4.729364 0.000000 36 H 9.976010 2.501621 4.708848 4.530437 1.776864 37 H 9.043385 2.479588 4.850441 4.872738 1.774776 38 H 8.674169 4.031668 2.578970 3.457737 3.465979 39 H 10.510401 4.294652 4.522940 4.587785 3.518081 40 H 13.925520 4.492717 6.144089 4.650083 6.463201 41 H 12.992158 5.782402 6.599055 6.127679 5.550942 42 H 11.787535 4.886529 3.596467 2.547341 6.813419 43 H 6.635379 5.148399 4.650943 5.354864 5.913589 44 H 10.991177 6.956143 4.760829 5.185097 7.101445 45 H 4.581250 6.840241 5.913395 7.066133 6.677334 46 H 4.599562 5.560265 4.419336 5.953952 3.807285 47 H 2.671930 8.952786 7.692691 9.102602 8.169178 48 H 2.674016 8.039517 6.635908 8.292914 6.068382 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971419 4.806463 0.000000 39 H 3.124501 4.674996 2.428615 0.000000 40 H 4.971076 6.163841 6.053536 4.949664 0.000000 41 H 4.496164 6.265519 4.783756 2.503054 4.297202 42 H 6.390812 7.161697 4.508391 5.347541 4.611211 43 H 6.816815 5.600650 6.644496 8.326985 9.338625 44 H 7.239405 8.323883 3.672628 4.672842 7.087206 45 H 7.988934 6.719590 7.451164 9.300763 11.178510 46 H 5.513807 4.932293 4.323141 5.981075 9.463473 47 H 9.719165 8.517712 8.802937 10.735894 13.278234 48 H 7.830167 7.208839 6.394305 8.049136 11.893679 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468447 7.587727 0.000000 44 H 5.796654 4.162824 9.281038 0.000000 45 H 11.648571 9.217294 2.264994 10.098729 0.000000 46 H 8.456103 7.926618 4.785234 7.369569 4.294130 47 H 13.192791 11.099717 4.712142 11.254569 2.455968 48 H 10.498185 10.077550 6.340730 8.904416 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8185435701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3489 3064. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1527 419. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000126 -0.000001234 -0.000000901 2 9 0.000000101 -0.000001075 -0.000000409 3 9 -0.000000157 0.000000269 -0.000000202 4 8 -0.000000111 0.000000597 0.000000170 5 7 -0.000000203 -0.000000420 0.000001168 6 7 -0.000000043 -0.000000115 -0.000000451 7 7 -0.000000187 0.000000034 0.000001639 8 7 -0.000000249 -0.000000452 0.000002099 9 7 -0.000000184 0.000001316 0.000000153 10 6 -0.000000036 -0.000000076 0.000000160 11 6 0.000000114 -0.000000173 -0.000000608 12 6 -0.000000006 -0.000000540 0.000000478 13 6 -0.000000164 0.000000036 -0.000000170 14 6 0.000000094 0.000000412 -0.000001229 15 6 0.000000195 -0.000000376 -0.000000716 16 6 0.000000195 -0.000000454 -0.000000170 17 6 0.000000035 0.000000670 0.000000221 18 6 0.000000042 -0.000000369 -0.000000662 19 6 0.000000083 -0.000000410 -0.000000195 20 6 -0.000000079 0.000000777 0.000000005 21 6 0.000000139 -0.000001091 0.000001493 22 6 0.000000224 -0.000001080 -0.000000673 23 6 0.000000110 0.000000250 -0.000000105 24 6 0.000000054 -0.000000019 -0.000000444 25 6 -0.000000209 -0.000000031 0.000001971 26 6 0.000000194 -0.000000327 -0.000000504 27 6 -0.000000031 0.000000681 -0.000000288 28 6 0.000000004 -0.000000004 -0.000000377 29 6 -0.000000042 0.000000986 0.000000005 30 6 -0.000000047 0.000000692 -0.000000165 31 6 -0.000000127 0.000001032 0.000000008 32 1 0.000000222 -0.000000628 -0.000000923 33 1 -0.000000064 -0.000000572 0.000000601 34 1 0.000000082 -0.000001083 0.000000298 35 1 0.000000029 0.000000818 -0.000000989 36 1 0.000000108 0.000000588 -0.000001196 37 1 0.000000158 0.000000291 -0.000001694 38 1 -0.000000075 0.000000605 0.000000671 39 1 -0.000000138 0.000001080 0.000000225 40 1 0.000000120 -0.000000845 -0.000000354 41 1 -0.000000155 0.000001253 0.000000108 42 1 -0.000000067 -0.000001301 0.000001347 43 1 0.000000281 -0.000001425 -0.000000735 44 1 -0.000000334 0.000000430 0.000002413 45 1 0.000000154 -0.000000880 -0.000000650 46 1 -0.000000046 0.000000894 -0.000000131 47 1 0.000000066 -0.000000252 -0.000000415 48 1 -0.000000177 0.000001522 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000040 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= -3.41D-11 DEPred=-9.69D-12 R= 3.52D+00 Trust test= 3.52D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00129 0.00250 0.00283 0.00328 0.00527 Eigenvalues --- 0.00682 0.00976 0.01250 0.01405 0.01506 Eigenvalues --- 0.01801 0.01885 0.01972 0.02055 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02173 0.02182 Eigenvalues --- 0.02184 0.02201 0.02211 0.02218 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02299 0.02415 Eigenvalues --- 0.02443 0.02492 0.02520 0.02888 0.03903 Eigenvalues --- 0.04859 0.04893 0.05402 0.05549 0.05629 Eigenvalues --- 0.05700 0.05863 0.06038 0.06547 0.06577 Eigenvalues --- 0.07382 0.08088 0.08372 0.09347 0.12959 Eigenvalues --- 0.14492 0.15066 0.15837 0.15962 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16013 Eigenvalues --- 0.16024 0.16089 0.16111 0.16881 0.17250 Eigenvalues --- 0.18424 0.19030 0.20112 0.21913 0.22105 Eigenvalues --- 0.22527 0.22783 0.23171 0.23755 0.24035 Eigenvalues --- 0.24299 0.24680 0.24829 0.24831 0.24999 Eigenvalues --- 0.25078 0.25516 0.25852 0.26381 0.26706 Eigenvalues --- 0.27647 0.28740 0.29350 0.30971 0.31314 Eigenvalues --- 0.32115 0.33053 0.33632 0.34416 0.34470 Eigenvalues --- 0.34530 0.34550 0.34779 0.34977 0.35198 Eigenvalues --- 0.35399 0.35408 0.35446 0.35485 0.35532 Eigenvalues --- 0.35569 0.35630 0.35797 0.35880 0.36055 Eigenvalues --- 0.36273 0.40863 0.41698 0.42428 0.42690 Eigenvalues --- 0.43008 0.44122 0.44936 0.45578 0.46129 Eigenvalues --- 0.46571 0.46783 0.47529 0.47637 0.47692 Eigenvalues --- 0.48731 0.48931 0.49663 0.51232 0.52138 Eigenvalues --- 0.53572 0.54091 0.56113 0.56711 0.60721 Eigenvalues --- 0.64880 0.66197 1.26678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.27829671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29272034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.584555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722668 2.571859 2 9 0 -3.563211 -1.079028 1.751154 3 9 0 -7.003423 -1.085905 -1.415162 4 8 0 -0.861049 0.261815 -1.267195 5 7 0 -2.107417 2.032402 0.712550 6 7 0 1.542996 -1.031352 0.240431 7 7 0 -1.803211 2.730185 -0.401227 8 7 0 -3.486645 3.731696 0.713668 9 7 0 8.625020 0.979097 -1.666834 10 6 0 -1.548491 -0.219670 -0.143563 11 6 0 -0.888590 -1.574667 0.260129 12 6 0 -1.410699 0.799488 1.010316 13 6 0 -3.027495 -0.455816 -0.472250 14 6 0 -0.801807 -2.523288 -0.936536 15 6 0 0.472856 -1.397996 0.874657 16 6 0 -3.961874 -0.871109 0.476151 17 6 0 -3.506024 -0.266423 -1.770075 18 6 0 2.642429 -0.977845 1.065742 19 6 0 -5.299028 -1.089460 0.191718 20 6 0 -4.839473 -0.473304 -2.106979 21 6 0 -3.113888 2.640295 1.359468 22 6 0 2.393892 -1.320055 2.371695 23 6 0 -5.716083 -0.881636 -1.114390 24 6 0 3.935411 -0.568209 0.499881 25 6 0 -2.660002 3.737379 -0.356174 26 6 0 5.118500 -0.610069 1.251137 27 6 0 3.993889 -0.121224 -0.827454 28 6 0 6.324519 -0.212828 0.699305 29 6 0 5.195572 0.277640 -1.389808 30 6 0 6.370476 0.235316 -0.628197 31 6 0 7.613578 0.645435 -1.201620 32 1 0 -1.537100 -2.017813 1.022848 33 1 0 -0.349854 1.024247 1.148829 34 1 0 -1.820088 0.405598 1.940709 35 1 0 -0.139139 -2.106844 -1.696450 36 1 0 -1.790169 -2.680225 -1.376169 37 1 0 -0.406788 -3.491970 -0.619592 38 1 0 -1.040628 1.219522 -1.328222 39 1 0 -2.795524 0.044818 -2.527638 40 1 0 -5.988120 -1.409995 0.963784 41 1 0 -5.199835 -0.323443 -3.118366 42 1 0 -3.530523 2.262039 2.282757 43 1 0 3.076463 -1.352374 3.208769 44 1 0 -2.679226 4.499903 -1.122586 45 1 0 5.104012 -0.963579 2.277031 46 1 0 3.078093 -0.091468 -1.407344 47 1 0 7.235378 -0.249773 1.287311 48 1 0 5.231973 0.623977 -2.417292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609351 4.267314 6.290231 0.000000 5 N 5.067195 3.588737 6.182385 2.933906 0.000000 6 N 2.560303 5.325215 8.705472 3.118438 4.789050 7 N 5.928320 4.715978 6.529381 2.780364 1.349053 8 N 7.147304 4.921921 6.333160 4.780967 2.188577 9 N 9.349272 12.824644 15.766287 9.521540 11.043375 10 C 3.857283 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665184 2.951436 6.380926 2.403802 1.447121 13 C 5.008015 2.370424 4.134501 2.416696 2.905430 14 C 3.915739 4.115205 6.383979 2.805288 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219491 1.351960 3.588067 3.733348 3.453299 17 C 6.246464 3.614229 3.609614 2.743686 3.661165 18 C 2.536726 6.244197 9.960373 4.387905 5.634480 19 C 6.523757 2.333454 2.342443 4.863129 4.494849 20 C 7.389499 4.108642 2.352991 4.132009 4.657515 21 C 5.947504 3.766786 6.059012 4.199025 1.342021 22 C 1.712040 5.994184 10.134330 5.132103 5.852650 23 C 7.483444 3.589590 1.337698 4.990208 4.985158 24 C 3.977949 7.619446 11.117261 5.178564 6.582110 25 C 7.068151 5.334266 6.576536 4.018176 2.086736 26 C 4.704933 8.708734 12.420813 6.546540 7.712756 27 C 4.969414 8.042162 11.055174 4.889838 6.650989 28 C 6.078748 9.981178 13.522843 7.464905 8.725754 29 C 6.287353 9.403322 12.274990 6.057883 7.799535 30 C 6.764199 10.298881 13.462025 7.259751 8.769367 31 C 8.189405 11.688167 14.720729 8.483559 10.004272 32 H 2.771391 2.348803 6.057477 3.301219 4.101925 33 H 3.280638 3.887445 7.436181 2.584531 2.072618 34 H 3.389970 2.297503 6.352433 3.351280 2.058501 35 H 4.375200 4.966553 6.945490 2.513157 5.177911 36 H 4.787009 3.935436 5.451733 3.087189 5.164518 37 H 3.825622 4.626633 7.066659 3.836228 5.931731 38 H 5.200452 4.596664 6.393550 0.976308 2.442041 39 H 6.453107 4.490037 4.496949 2.319051 3.863004 40 H 6.926578 2.570928 2.606773 5.836015 5.193561 41 H 8.345135 5.192463 2.595223 4.753359 5.457928 42 H 5.849400 3.383253 6.078188 4.871257 2.131552 43 H 2.448005 6.803281 11.093054 6.176072 6.675359 44 H 8.004608 6.337530 7.070045 4.613900 3.127819 45 H 4.437425 8.683930 12.658485 7.045927 7.964183 46 H 4.894124 7.420129 10.130446 3.957435 5.991185 47 H 6.781159 10.840311 14.517091 8.505255 9.634650 48 H 7.110464 9.880862 12.394873 6.211184 8.102235 6 7 8 9 10 6 N 0.000000 7 N 5.075233 0.000000 8 N 6.943188 2.253878 0.000000 9 N 7.604908 10.649699 12.646582 0.000000 10 C 3.219250 2.972023 4.483813 10.356531 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559355 2.423657 3.604913 10.388217 1.545674 13 C 4.661389 3.413871 4.376354 11.801149 1.533380 14 C 3.018150 5.374788 7.004024 10.082912 2.548136 15 C 1.296870 4.883671 6.482075 8.863833 2.551679 16 C 5.512244 4.289398 4.633365 12.901378 2.575429 17 C 5.488156 3.708500 4.706836 12.195254 2.545518 18 C 1.375774 5.972035 7.737524 6.862069 4.427308 19 C 6.842444 5.211718 5.176939 14.199023 3.864644 20 C 6.823318 4.731894 5.241013 13.549752 3.840560 21 C 6.034882 2.196816 1.321802 12.236014 3.590121 22 C 2.312933 6.458268 7.927797 7.773209 4.804139 23 C 7.385945 5.372561 5.440130 14.471861 4.330072 24 C 2.450605 6.680059 8.580315 5.392702 5.532511 25 C 6.384507 1.323087 1.352011 11.690923 4.115690 26 C 3.739416 7.861150 9.653409 4.830702 6.822490 27 C 2.824108 6.474455 8.554439 4.833492 5.585282 28 C 4.872731 8.713926 10.574423 3.508789 7.918003 29 C 4.208616 7.481660 9.577892 3.511396 6.876251 30 C 5.065918 8.548980 10.544577 2.591321 7.946818 31 C 6.460889 9.677951 11.679396 1.162226 9.263444 32 H 3.327503 4.964101 6.078912 10.930898 2.143353 33 H 2.938291 2.724912 4.166426 9.406294 2.157392 34 H 4.033126 3.299797 3.917393 11.065422 2.192924 35 H 2.781685 5.276703 7.148637 9.291631 2.821198 36 H 4.054894 5.497565 6.954004 11.043156 2.762617 37 H 3.255140 6.380665 7.965202 10.132162 3.498290 38 H 3.768584 1.929496 4.057503 9.674566 1.931999 39 H 5.257671 3.566160 4.957496 11.490983 2.703490 40 H 7.575244 6.042997 5.723366 15.039008 4.727938 41 H 7.566269 5.314559 5.836407 13.961739 4.710895 42 H 6.384208 3.225917 2.150315 12.845328 3.996794 43 H 3.356427 7.315092 8.668776 7.745563 5.823344 44 H 7.090822 2.102299 2.147998 11.852353 4.950901 45 H 4.102824 8.278086 9.914086 5.632545 7.118179 46 H 2.440301 5.727227 7.887399 5.655249 4.797798 47 H 5.840380 9.665785 11.451766 3.488295 8.899700 48 H 4.838611 7.615408 9.771137 3.493145 7.201130 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835544 4.483664 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426039 5.897964 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853227 5.820330 20 C 4.735576 4.805624 2.440473 4.677084 6.161660 21 C 4.891462 2.532061 3.598410 6.105730 5.422874 22 C 3.911294 4.562973 6.182748 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184280 6.521188 24 C 4.933703 5.541843 7.031340 5.322299 3.580264 25 C 5.633433 3.472645 4.210868 6.556345 6.140181 26 C 6.164225 6.683957 8.327730 6.595177 4.727005 27 C 5.209025 5.782272 7.038321 5.364747 4.114001 28 C 7.353668 7.807375 9.428243 7.668033 5.973051 29 C 6.570416 7.048101 8.306546 6.634697 5.499055 30 C 7.533870 7.971806 9.424640 7.690683 6.301444 31 C 8.907998 9.292683 10.722741 8.996098 7.712097 32 H 1.094844 2.820163 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832355 4.230107 3.105963 35 H 2.161734 4.170157 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736254 3.770820 3.740951 39 H 3.745767 3.873549 2.128160 3.619624 4.933521 40 H 5.150480 5.082988 3.426069 5.634578 6.461601 41 H 5.618418 5.715290 3.426151 5.379809 7.019851 42 H 5.078498 2.872598 3.902542 6.380368 5.604074 43 H 4.946265 5.440433 7.184150 5.796168 3.496988 44 H 6.482182 4.455503 5.010327 7.272175 6.979241 45 H 6.352370 6.866908 8.598708 6.902058 4.858290 46 H 4.551365 5.175726 6.187517 4.603155 3.701595 47 H 8.295138 8.713915 10.414657 8.643536 6.871711 48 H 7.033059 7.476924 8.553827 6.964511 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631427 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142456 2.423808 0.000000 21 C 3.718776 4.289151 6.805321 4.477672 4.968742 22 C 6.647586 7.285150 1.372732 7.999155 8.549683 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903128 7.785803 1.469627 9.254271 9.154416 25 C 4.860638 4.329584 7.236778 5.528383 5.054232 26 C 9.117123 9.144847 2.510091 10.482226 10.509847 27 C 8.096658 7.560311 2.478797 9.398643 8.932493 28 C 10.309851 10.136089 3.778534 11.667603 11.514244 29 C 9.415957 8.726877 3.758258 10.700785 10.088626 30 C 10.449939 9.954942 4.270775 11.773046 11.329250 31 C 11.794317 11.171400 5.699850 13.102924 12.535938 32 H 2.737396 3.839850 4.307184 3.962918 4.804893 33 H 4.134194 4.488568 3.601254 5.466090 5.744531 34 H 2.891739 4.130848 4.753266 4.170993 5.125713 35 H 4.567334 3.837771 4.079395 5.587906 4.993008 36 H 3.379392 2.987601 5.339377 4.159434 3.834428 37 H 4.550627 4.618769 4.296382 5.510380 5.565372 38 H 4.019973 2.912292 4.911659 5.076966 4.231235 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865559 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642322 4.776941 7.076956 4.328117 5.335282 43 H 7.565514 8.324500 2.218383 8.906209 9.575593 44 H 5.748819 4.880645 7.944464 6.311238 5.510761 45 H 9.243485 9.539278 2.743505 10.610731 10.878089 46 H 7.329157 6.596422 2.663010 8.586568 7.957585 47 H 11.243776 11.168062 4.655573 12.610183 12.544848 48 H 9.753672 8.807060 4.626348 10.983842 10.135796 21 22 23 24 25 21 C 0.000000 22 C 6.858908 0.000000 23 C 5.029452 8.838364 0.000000 24 C 7.792689 2.538748 9.790579 0.000000 25 C 2.086392 7.652500 5.590154 7.922777 0.000000 26 C 8.851486 3.030383 11.093135 1.402083 9.054769 27 C 7.932787 3.772498 9.743926 1.401797 7.706178 28 C 9.882290 4.412785 12.194789 2.423614 9.871160 29 C 9.065748 4.954891 10.976519 2.423714 8.645707 30 C 9.984382 5.218405 12.147793 2.801384 9.689581 31 C 11.207906 6.623960 13.417131 4.230478 10.762033 32 H 4.929254 4.214137 4.829346 5.685352 6.023691 33 H 3.208717 3.810419 6.127884 4.617418 3.868191 34 H 2.646815 4.573976 5.115601 6.012492 4.133025 35 H 6.381465 4.856448 5.739532 4.877830 6.504309 36 H 6.127305 5.779525 4.326228 6.384547 6.556114 37 H 6.989259 4.637760 5.936942 5.353157 7.576929 38 H 3.679766 5.651086 5.130347 5.594543 3.147515 39 H 4.684810 7.266112 3.374203 7.405887 4.285863 40 H 4.982231 8.499907 2.161476 9.969969 6.270097 41 H 5.760722 9.423306 2.143365 9.828750 5.529080 42 H 1.081261 6.923728 5.118590 8.181022 3.146171 43 H 7.594851 1.080574 9.809187 2.948013 8.457035 44 H 3.131719 8.474576 6.179282 8.489498 1.081295 45 H 9.020184 2.735103 11.339440 2.163379 9.450540 46 H 7.311526 4.032207 8.834462 2.144710 6.977877 47 H 10.745464 5.075567 13.187409 3.407526 10.794303 48 H 9.379917 5.896470 11.127639 3.407679 8.730679 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806678 6.132904 8.072652 7.511250 8.386435 33 H 5.708270 4.907739 6.802917 6.144416 6.995932 34 H 7.046353 6.460851 8.261850 7.767124 8.585663 35 H 6.210586 4.666879 7.148834 5.851404 7.000141 36 H 7.675805 6.348614 8.731770 7.586154 8.698044 37 H 6.506441 5.547169 7.602812 6.796294 7.734600 38 H 6.923536 5.233998 7.772251 6.307228 7.508872 39 H 8.794304 7.001023 9.677538 8.075053 9.362677 40 H 11.139095 10.223011 12.373530 11.552596 12.568864 41 H 11.209047 9.477010 12.140741 10.555268 11.848428 42 H 9.171632 8.483521 10.283684 9.673175 10.517178 43 H 2.924595 4.318391 4.259794 5.319256 5.300338 44 H 9.620338 8.122338 10.324561 8.939315 10.016398 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311700 3.267959 0.000000 34 H 9.946146 2.606813 1.780840 0.000000 35 H 8.241633 3.058889 4.236007 4.729364 0.000000 36 H 9.976018 2.501622 4.708847 4.530438 1.776864 37 H 9.043403 2.479587 4.850441 4.872740 1.774776 38 H 8.674150 4.031669 2.578970 3.457737 3.465976 39 H 10.510398 4.294651 4.522941 4.587783 3.518083 40 H 13.925514 4.492717 6.144088 4.650080 6.463205 41 H 12.992158 5.782402 6.599056 6.127677 5.550946 42 H 11.787505 4.886537 3.596467 2.547343 6.813421 43 H 6.635374 5.148400 4.650949 5.354872 5.913585 44 H 10.991132 6.956146 4.760828 5.185097 7.101441 45 H 4.581251 6.840231 5.913455 7.066182 6.677293 46 H 4.599561 5.560274 4.419238 5.953883 3.807350 47 H 2.671930 8.952781 7.692727 9.102632 8.169153 48 H 2.674015 8.039525 6.635829 8.292854 6.068430 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971415 4.806461 0.000000 39 H 3.124497 4.674994 2.428618 0.000000 40 H 4.971081 6.163843 6.053539 4.949664 0.000000 41 H 4.496164 6.265519 4.783759 2.503055 4.297202 42 H 6.390817 7.161701 4.508391 5.347540 4.611215 43 H 6.816813 5.600647 6.644500 8.326988 9.338625 44 H 7.239403 8.323882 3.672627 4.672844 7.087215 45 H 7.988897 6.719531 7.451201 9.300773 11.178519 46 H 5.513857 4.932379 4.323057 5.981055 9.463455 47 H 9.719142 8.517677 8.802961 10.735903 13.278241 48 H 7.830209 7.208909 6.394238 8.049119 11.893662 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468449 7.587736 0.000000 44 H 5.796660 4.162823 9.281042 0.000000 45 H 11.648577 9.217367 2.265006 10.098804 0.000000 46 H 8.456092 7.926516 4.785226 7.369430 4.294129 47 H 13.192798 11.099763 4.712145 11.254617 2.455969 48 H 10.498177 10.077452 6.340721 8.904277 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757830 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188114140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1621 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1450 728. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000001300 -0.000000805 2 9 0.000000176 -0.000001101 -0.000000272 3 9 0.000000082 0.000000313 -0.000000139 4 8 -0.000000053 0.000000586 0.000000270 5 7 -0.000000089 -0.000000436 0.000001144 6 7 0.000000104 0.000000015 -0.000000612 7 7 -0.000000211 0.000000087 0.000001360 8 7 -0.000000289 -0.000000715 0.000002114 9 7 -0.000000092 0.000001332 0.000000105 10 6 -0.000000011 0.000000025 -0.000000089 11 6 0.000000079 -0.000000164 -0.000000726 12 6 0.000000007 -0.000000665 0.000000520 13 6 0.000000106 0.000000076 0.000000039 14 6 0.000000115 0.000000421 -0.000001177 15 6 0.000000078 -0.000000455 -0.000000674 16 6 0.000000005 -0.000000474 -0.000000226 17 6 -0.000000138 0.000000676 0.000000007 18 6 0.000000178 -0.000000454 -0.000000532 19 6 0.000000050 -0.000000417 -0.000000269 20 6 -0.000000056 0.000000773 0.000000054 21 6 -0.000000188 -0.000000733 0.000001594 22 6 0.000000139 -0.000000993 -0.000000735 23 6 -0.000000092 0.000000193 -0.000000128 24 6 0.000000048 -0.000000017 -0.000000392 25 6 -0.000000088 0.000000061 0.000002097 26 6 0.000000007 -0.000000364 -0.000000481 27 6 -0.000000051 0.000000611 -0.000000136 28 6 0.000000070 0.000000038 -0.000000313 29 6 -0.000000111 0.000000981 -0.000000135 30 6 -0.000000038 0.000000675 -0.000000136 31 6 -0.000000105 0.000001040 0.000000019 32 1 0.000000136 -0.000000595 -0.000000876 33 1 0.000000028 -0.000000623 0.000000572 34 1 0.000000065 -0.000001093 0.000000354 35 1 0.000000029 0.000000829 -0.000000988 36 1 0.000000070 0.000000574 -0.000001211 37 1 0.000000171 0.000000269 -0.000001668 38 1 -0.000000190 0.000000587 0.000000744 39 1 -0.000000127 0.000001110 0.000000191 40 1 0.000000122 -0.000000833 -0.000000387 41 1 -0.000000125 0.000001253 0.000000149 42 1 0.000000009 -0.000001375 0.000001323 43 1 0.000000183 -0.000001430 -0.000000795 44 1 -0.000000315 0.000000394 0.000002426 45 1 0.000000164 -0.000000814 -0.000000705 46 1 -0.000000081 0.000000854 -0.000000158 47 1 0.000000075 -0.000000217 -0.000000423 48 1 -0.000000144 0.000001495 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000669 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 0.000000038 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= -6.37D-12 DEPred=-1.58D-11 R= 4.02D-01 Trust test= 4.02D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00233 0.00293 0.00331 0.00525 Eigenvalues --- 0.00672 0.00979 0.01256 0.01402 0.01502 Eigenvalues --- 0.01800 0.01888 0.01986 0.02055 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02175 0.02182 Eigenvalues --- 0.02185 0.02204 0.02211 0.02219 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02297 0.02416 Eigenvalues --- 0.02441 0.02504 0.02519 0.02891 0.03907 Eigenvalues --- 0.04866 0.04894 0.05424 0.05552 0.05631 Eigenvalues --- 0.05700 0.05856 0.06052 0.06558 0.06577 Eigenvalues --- 0.07360 0.08150 0.08374 0.09340 0.12967 Eigenvalues --- 0.14480 0.14997 0.15846 0.15963 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16024 0.16084 0.16118 0.16891 0.17274 Eigenvalues --- 0.18418 0.19070 0.19950 0.21871 0.22091 Eigenvalues --- 0.22521 0.22777 0.23186 0.23750 0.24069 Eigenvalues --- 0.24301 0.24678 0.24834 0.24851 0.25009 Eigenvalues --- 0.25087 0.25527 0.25851 0.26392 0.26755 Eigenvalues --- 0.27649 0.28740 0.29346 0.30933 0.31347 Eigenvalues --- 0.32106 0.33017 0.33693 0.34440 0.34485 Eigenvalues --- 0.34528 0.34548 0.34779 0.35046 0.35208 Eigenvalues --- 0.35397 0.35407 0.35448 0.35485 0.35535 Eigenvalues --- 0.35570 0.35629 0.35791 0.35880 0.36040 Eigenvalues --- 0.36287 0.40905 0.41716 0.42409 0.42622 Eigenvalues --- 0.42995 0.44055 0.44976 0.45580 0.46222 Eigenvalues --- 0.46582 0.46782 0.47546 0.47637 0.47698 Eigenvalues --- 0.48751 0.48917 0.49680 0.51290 0.52193 Eigenvalues --- 0.53553 0.54076 0.56020 0.56682 0.60736 Eigenvalues --- 0.64869 0.66259 1.26678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.21104908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46926 0.53074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 0.00000 2.55483 R4 2.52788 -0.00000 -0.00000 0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 -0.00000 -0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 0.00000 2.53605 R10 2.45073 0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 -0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 -0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 0.00000 0.00000 -0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 -0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 -0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 -0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 -0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 -0.00000 0.00000 -0.00000 2.62828 R31 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R32 2.59409 -0.00000 -0.00000 0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 0.00000 2.77719 R34 2.62056 -0.00000 -0.00000 0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 -0.00000 0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 -0.00000 -0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 -0.00000 0.00000 -0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 -0.00000 -0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 -0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R48 2.04997 0.00000 -0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 0.00000 0.00000 -0.00000 0.00000 2.64713 R50 2.05015 0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 0.00000 0.00000 -0.00000 0.00000 2.70060 A1 1.56214 0.00000 -0.00000 0.00000 -0.00000 1.56214 A2 1.87202 -0.00000 -0.00000 0.00000 -0.00000 1.87202 A3 2.09669 0.00000 0.00000 -0.00000 0.00000 2.09669 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 -0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 -0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 0.00000 0.00000 -0.00000 0.00000 1.87352 A10 1.90502 -0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91959 -0.00000 -0.00000 0.00000 -0.00000 1.91959 A13 1.90674 0.00000 -0.00000 0.00000 -0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96766 -0.00000 -0.00000 -0.00000 -0.00000 1.96766 A17 1.85587 -0.00000 -0.00000 0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 -0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 -0.00000 0.00000 1.87451 A21 1.94468 0.00000 -0.00000 -0.00000 -0.00000 1.94468 A22 1.89453 0.00000 0.00000 0.00000 0.00000 1.89453 A23 1.87827 -0.00000 -0.00000 0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 -0.00000 0.00000 -0.00000 1.89300 A25 1.94487 -0.00000 0.00000 0.00000 0.00000 1.94487 A26 1.90771 0.00000 0.00000 -0.00000 0.00000 1.90771 A27 2.14875 0.00000 0.00000 -0.00000 0.00000 2.14875 A28 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 -0.00000 -0.00000 0.00000 -0.00000 2.02963 A30 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A31 1.93095 -0.00000 0.00000 -0.00000 0.00000 1.93095 A32 1.92120 -0.00000 -0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 0.00000 -0.00000 0.00000 -0.00000 1.90066 A34 1.89733 0.00000 -0.00000 -0.00000 -0.00000 1.89733 A35 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 -0.00000 -0.00000 0.00000 -0.00000 1.98245 A37 2.11061 0.00000 -0.00000 0.00000 0.00000 2.11061 A38 2.18989 -0.00000 0.00000 -0.00000 0.00000 2.18989 A39 2.08238 -0.00000 -0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15840 -0.00000 0.00000 0.00000 0.00000 2.15840 A42 2.13366 -0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A44 2.09637 -0.00000 -0.00000 -0.00000 -0.00000 2.09637 A45 2.00019 0.00000 -0.00000 -0.00000 -0.00000 2.00019 A46 2.07481 -0.00000 -0.00000 0.00000 -0.00000 2.07481 A47 2.20817 0.00000 0.00000 -0.00000 0.00000 2.20817 A48 2.04919 0.00000 0.00000 -0.00000 0.00000 2.04919 A49 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A50 2.12265 -0.00000 -0.00000 0.00000 -0.00000 2.12265 A51 2.06781 0.00000 0.00000 -0.00000 0.00000 2.06781 A52 2.12249 -0.00000 -0.00000 0.00000 -0.00000 2.12249 A53 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92836 A55 2.14378 -0.00000 -0.00000 0.00000 -0.00000 2.14378 A56 2.21103 0.00000 0.00000 -0.00000 0.00000 2.21103 A57 1.92256 0.00000 0.00000 -0.00000 0.00000 1.92256 A58 2.10819 -0.00000 -0.00000 -0.00000 -0.00000 2.10819 A59 2.25243 0.00000 0.00000 0.00000 0.00000 2.25243 A60 2.06952 -0.00000 0.00000 0.00000 0.00000 2.06952 A61 2.08599 -0.00000 0.00000 -0.00000 0.00000 2.08599 A62 2.12767 0.00000 -0.00000 -0.00000 -0.00000 2.12767 A63 2.12675 0.00000 0.00000 -0.00000 0.00000 2.12675 A64 2.08308 -0.00000 -0.00000 0.00000 -0.00000 2.08308 A65 2.07336 0.00000 -0.00000 0.00000 -0.00000 2.07336 A66 2.00389 0.00000 0.00000 -0.00000 0.00000 2.00389 A67 2.12258 -0.00000 -0.00000 0.00000 -0.00000 2.12258 A68 2.15671 -0.00000 0.00000 -0.00000 -0.00000 2.15671 A69 2.10936 0.00000 0.00000 -0.00000 0.00000 2.10936 A70 2.10018 0.00000 0.00000 -0.00000 0.00000 2.10018 A71 2.07362 -0.00000 -0.00000 0.00000 -0.00000 2.07362 A72 2.10870 0.00000 0.00000 0.00000 0.00000 2.10870 A73 2.07132 -0.00000 -0.00000 0.00000 -0.00000 2.07132 A74 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A75 2.09177 -0.00000 0.00000 -0.00000 0.00000 2.09177 A76 2.10088 0.00000 -0.00000 -0.00000 -0.00000 2.10088 A77 2.09054 -0.00000 -0.00000 0.00000 -0.00000 2.09054 A78 2.09222 -0.00000 -0.00000 -0.00000 -0.00000 2.09222 A79 2.10069 0.00000 0.00000 -0.00000 0.00000 2.10069 A80 2.09028 0.00000 -0.00000 0.00000 -0.00000 2.09028 A81 2.09096 -0.00000 -0.00000 0.00000 -0.00000 2.09096 A82 2.09465 -0.00000 -0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 0.00000 0.00000 -0.00000 0.00000 2.09757 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D1 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D2 3.12627 0.00000 0.00000 0.00000 0.00000 3.12627 D3 -0.00459 -0.00000 -0.00000 -0.00000 -0.00000 -0.00459 D4 3.13251 -0.00000 0.00000 -0.00000 0.00000 3.13251 D5 -2.79520 0.00000 -0.00000 -0.00000 -0.00000 -2.79521 D6 -0.71522 -0.00000 -0.00000 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0.00000 0.00279 D79 0.00223 -0.00000 -0.00000 -0.00000 -0.00000 0.00223 D80 -3.13916 -0.00000 0.00000 -0.00000 0.00000 -3.13916 D81 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D82 -3.14119 -0.00000 -0.00000 0.00000 -0.00000 -3.14119 D83 3.13223 0.00000 0.00000 -0.00000 0.00000 3.13223 D84 -0.00867 0.00000 0.00000 -0.00000 0.00000 -0.00866 D85 0.00218 0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13444 0.00000 -0.00000 0.00000 -0.00000 -3.13445 D87 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D88 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D89 -3.03699 -0.00000 -0.00004 0.00000 -0.00004 -3.03703 D90 0.10539 -0.00000 -0.00004 0.00000 -0.00004 0.10536 D91 0.11037 -0.00000 -0.00004 0.00000 -0.00004 0.11034 D92 -3.03042 -0.00000 -0.00004 0.00000 -0.00004 -3.03046 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 -0.00034 0.00000 -0.00000 0.00000 -0.00000 -0.00034 D96 -3.14014 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13668 0.00000 0.00000 -0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00184 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.563751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722662 2.571856 2 9 0 -3.563212 -1.079037 1.751148 3 9 0 -7.003420 -1.085904 -1.415173 4 8 0 -0.861048 0.261827 -1.267190 5 7 0 -2.107423 2.032400 0.712564 6 7 0 1.542998 -1.031351 0.240428 7 7 0 -1.803220 2.730190 -0.401210 8 7 0 -3.486658 3.731688 0.713690 9 7 0 8.625028 0.979072 -1.666843 10 6 0 -1.548491 -0.219666 -0.143561 11 6 0 -0.888589 -1.574664 0.260124 12 6 0 -1.410702 0.799486 1.010324 13 6 0 -3.027495 -0.455812 -0.472252 14 6 0 -0.801805 -2.523280 -0.936545 15 6 0 0.472857 -1.397994 0.874653 16 6 0 -3.961874 -0.871112 0.476145 17 6 0 -3.506022 -0.266413 -1.770076 18 6 0 2.642430 -0.977841 1.065740 19 6 0 -5.299027 -1.089464 0.191710 20 6 0 -4.839470 -0.473295 -2.106983 21 6 0 -3.113897 2.640286 1.359485 22 6 0 2.393891 -1.320049 2.371693 23 6 0 -5.716080 -0.881634 -1.114398 24 6 0 3.935413 -0.568209 0.499879 25 6 0 -2.660015 3.737381 -0.356151 26 6 0 5.118494 -0.610027 1.251149 27 6 0 3.993900 -0.121269 -0.827472 28 6 0 6.324515 -0.212792 0.699315 29 6 0 5.195584 0.277587 -1.389828 30 6 0 6.370481 0.235304 -0.628202 31 6 0 7.613584 0.645416 -1.201627 32 1 0 -1.537098 -2.017814 1.022841 33 1 0 -0.349858 1.024248 1.148838 34 1 0 -1.820091 0.405590 1.940714 35 1 0 -0.139138 -2.106832 -1.696457 36 1 0 -1.790167 -2.680217 -1.376177 37 1 0 -0.406784 -3.491962 -0.619605 38 1 0 -1.040631 1.219534 -1.328213 39 1 0 -2.795522 0.044834 -2.527637 40 1 0 -5.988119 -1.410005 0.963773 41 1 0 -5.199830 -0.323428 -3.118370 42 1 0 -3.530530 2.262023 2.282771 43 1 0 3.076461 -1.352369 3.208768 44 1 0 -2.679241 4.499909 -1.122559 45 1 0 5.104001 -0.963497 2.277057 46 1 0 3.078110 -0.091545 -1.407372 47 1 0 7.235368 -0.249704 1.287333 48 1 0 5.231992 0.623888 -2.417323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609346 4.267314 6.290231 0.000000 5 N 5.067186 3.588735 6.182383 2.933906 0.000000 6 N 2.560303 5.325217 8.705473 3.118439 4.789057 7 N 5.928313 4.715976 6.529377 2.780364 1.349053 8 N 7.147295 4.921916 6.333156 4.780968 2.188577 9 N 9.349273 12.824651 15.766288 9.521544 11.043396 10 C 3.857279 2.896126 5.667769 1.402481 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665176 2.951435 6.380926 2.403802 1.447121 13 C 5.008013 2.370424 4.134501 2.416696 2.905429 14 C 3.915742 4.115203 6.383977 2.805291 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246462 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960373 4.387904 5.634483 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657514 21 C 5.947495 3.766783 6.059010 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132098 5.852645 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619449 11.117261 5.178565 6.582118 25 C 7.068143 5.334263 6.576532 4.018177 2.086736 26 C 4.704933 8.708731 12.420811 6.546533 7.712742 27 C 4.969415 8.042172 11.055177 4.889850 6.651026 28 C 6.078748 9.981177 13.522841 7.464900 8.725746 29 C 6.287354 9.403333 12.274993 6.057894 7.799573 30 C 6.764200 10.298886 13.462025 7.259754 8.769383 31 C 8.189406 11.688173 14.720729 8.483563 10.004291 32 H 2.771391 2.348802 6.057478 3.301219 4.101923 33 H 3.280630 3.887446 7.436180 2.584529 2.072618 34 H 3.389961 2.297504 6.352435 3.351280 2.058501 35 H 4.375203 4.966551 6.945486 2.513159 5.177912 36 H 4.787012 3.935432 5.451730 3.087193 5.164518 37 H 3.825628 4.626631 7.066658 3.836229 5.931731 38 H 5.200447 4.596663 6.393547 0.976308 2.442042 39 H 6.453105 4.490037 4.496949 2.319051 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193559 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849389 3.383249 6.078188 4.871257 2.131552 43 H 2.448004 6.803280 11.093053 6.176067 6.675354 44 H 8.004600 6.337526 7.070038 4.613901 3.127819 45 H 4.437426 8.683922 12.658482 7.045915 7.964149 46 H 4.894125 7.420145 10.130452 3.957460 5.991246 47 H 6.781159 10.840307 14.517088 8.505246 9.634631 48 H 7.110465 9.880877 12.394878 6.211202 8.102291 6 7 8 9 10 6 N 0.000000 7 N 5.075241 0.000000 8 N 6.943196 2.253878 0.000000 9 N 7.604908 10.649723 12.646611 0.000000 10 C 3.219253 2.972023 4.483812 10.356536 0.000000 11 C 2.491624 4.450357 5.925627 10.037114 1.560273 12 C 3.559360 2.423658 3.604913 10.388231 1.545674 13 C 4.661391 3.413869 4.376351 11.801153 1.533380 14 C 3.018148 5.374789 7.004023 10.082905 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512246 4.289395 4.633361 12.901383 2.575429 17 C 5.488157 3.708498 4.706834 12.195255 2.545518 18 C 1.375774 5.972039 7.737528 6.862069 4.427308 19 C 6.842445 5.211715 5.176935 14.199026 3.864644 20 C 6.823318 4.731891 5.241010 13.549753 3.840560 21 C 6.034888 2.196816 1.321802 12.236038 3.590121 22 C 2.312933 6.458264 7.927792 7.773210 4.804136 23 C 7.385945 5.372558 5.440126 14.471862 4.330072 24 C 2.450605 6.680068 8.580325 5.392703 5.532513 25 C 6.384515 1.323087 1.352011 11.690952 4.115689 26 C 3.739418 7.861137 9.653393 4.830702 6.822485 27 C 2.824106 6.474498 8.554485 4.833492 5.585294 28 C 4.872732 8.713919 10.574415 3.508789 7.918000 29 C 4.208614 7.481703 9.577940 3.511396 6.876263 30 C 5.065917 8.548998 10.544599 2.591322 7.946823 31 C 6.460889 9.677973 11.679422 1.162226 9.263449 32 H 3.327503 4.964099 6.078909 10.930898 2.143352 33 H 2.938298 2.724913 4.166426 9.406310 2.157392 34 H 4.033130 3.299797 3.917393 11.065435 2.192924 35 H 2.781684 5.276705 7.148638 9.291624 2.821198 36 H 4.054893 5.497566 6.954003 11.043150 2.762618 37 H 3.255136 6.380666 7.965201 10.132150 3.498290 38 H 3.768588 1.929497 4.057503 9.674578 1.931998 39 H 5.257672 3.566159 4.957496 11.490984 2.703490 40 H 7.575245 6.042993 5.723361 15.039012 4.727937 41 H 7.566268 5.314556 5.836404 13.961738 4.710895 42 H 6.384213 3.225917 2.150315 12.845350 3.996793 43 H 3.356427 7.315088 8.668770 7.745566 5.823342 44 H 7.090830 2.102299 2.147998 11.852385 4.950901 45 H 4.102828 8.278052 9.914046 5.632544 7.118169 46 H 2.440297 5.727297 7.887471 5.655249 4.797819 47 H 5.840381 9.665766 11.451742 3.488294 8.899693 48 H 4.838608 7.615473 9.771209 3.493146 7.201148 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835542 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273205 2.218127 19 C 4.437574 4.399697 2.449942 4.853224 5.820330 20 C 4.735576 4.805625 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422874 22 C 3.911294 4.562968 6.182746 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541849 7.031341 5.322297 3.580265 25 C 5.633433 3.472645 4.210865 6.556346 6.140182 26 C 6.164228 6.683945 8.327727 6.595186 4.727006 27 C 5.209022 5.782300 7.038329 5.364730 4.114000 28 C 7.353669 7.807369 9.428240 7.668040 5.973052 29 C 6.570413 7.048128 8.306554 6.634681 5.499054 30 C 7.533870 7.971817 9.424643 7.690679 6.301444 31 C 8.907997 9.292696 10.722744 8.996092 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105963 35 H 2.161734 4.170158 3.545018 1.090882 2.736348 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770822 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902541 6.380365 5.604073 43 H 4.946264 5.440428 7.184148 5.796170 3.496988 44 H 6.482182 4.455503 5.010324 7.272176 6.979243 45 H 6.352375 6.866882 8.598701 6.902079 4.858293 46 H 4.551361 5.175772 6.187532 4.603124 3.701593 47 H 8.295140 8.713900 10.414652 8.643548 6.871712 48 H 7.033055 7.476963 8.553840 6.964487 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289151 6.805324 4.477670 4.968742 22 C 6.647585 7.285148 1.372732 7.999155 8.549681 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903130 7.785803 1.469627 9.254272 9.154415 25 C 4.860634 4.329582 7.236782 5.528378 5.054229 26 C 9.117120 9.144843 2.510091 10.482224 10.509844 27 C 8.096667 7.560317 2.478797 9.398649 8.932497 28 C 10.309849 10.136086 3.778534 11.667602 11.514241 29 C 9.415965 8.726882 3.758258 10.700792 10.088630 30 C 10.449942 9.954944 4.270775 11.773048 11.329250 31 C 11.794321 11.171401 5.699850 13.102927 12.535938 32 H 2.737396 3.839851 4.307185 3.962918 4.804894 33 H 4.134195 4.488567 3.601257 5.466090 5.744530 34 H 2.891741 4.130849 4.753268 4.170995 5.125714 35 H 4.567331 3.837769 4.079397 5.587903 4.993005 36 H 3.379389 2.987601 5.339378 4.159430 3.834427 37 H 4.550625 4.618769 4.296381 5.510378 5.565371 38 H 4.019971 2.912290 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642320 4.776941 7.076958 4.328115 5.335282 43 H 7.565513 8.324498 2.218383 8.906208 9.575591 44 H 5.748814 4.880642 7.944469 6.311233 5.510756 45 H 9.243479 9.539271 2.743506 10.610726 10.878084 46 H 7.329170 6.596433 2.663010 8.586578 7.957592 47 H 11.243772 11.168057 4.655574 12.610180 12.544843 48 H 9.753684 8.807068 4.626348 10.983851 10.135802 21 22 23 24 25 21 C 0.000000 22 C 6.858902 0.000000 23 C 5.029451 8.838363 0.000000 24 C 7.792697 2.538749 9.790580 0.000000 25 C 2.086392 7.652496 5.590149 7.922787 0.000000 26 C 8.851471 3.030382 11.093133 1.402083 9.054754 27 C 7.932826 3.772500 9.743931 1.401797 7.706225 28 C 9.882282 4.412785 12.194788 2.423614 9.871152 29 C 9.065789 4.954893 10.976524 2.423714 8.645755 30 C 9.984401 5.218406 12.147794 2.801384 9.689603 31 C 11.207928 6.623962 13.417132 4.230478 10.762059 32 H 4.929251 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810414 6.127884 4.617425 3.868192 34 H 2.646815 4.573971 5.115602 6.012497 4.133025 35 H 6.381466 4.856451 5.739528 4.877830 6.504311 36 H 6.127304 5.779527 4.326225 6.384546 6.556115 37 H 6.989258 4.637763 5.936941 5.353153 7.576929 38 H 3.679767 5.651082 5.130345 5.594548 3.147516 39 H 4.684810 7.266109 3.374203 7.405887 4.285862 40 H 4.982228 8.499907 2.161475 9.969971 6.270092 41 H 5.760721 9.423304 2.143365 9.828750 5.529077 42 H 1.081261 6.923721 5.118590 8.181029 3.146171 43 H 7.594844 1.080574 9.809186 2.948014 8.457029 44 H 3.131719 8.474572 6.179277 8.489509 1.081295 45 H 9.020146 2.735101 11.339436 2.163380 9.450501 46 H 7.311589 4.032209 8.834470 2.144710 6.977952 47 H 10.745442 5.075567 13.187405 3.407526 10.794280 48 H 9.379978 5.896472 11.127646 3.407679 8.730752 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429096 32 H 6.806681 6.132901 8.072654 7.511248 8.386435 33 H 5.708257 4.907773 6.802910 6.144448 6.995945 34 H 7.046342 6.460876 8.261844 7.767148 8.585674 35 H 6.210597 4.666862 7.148841 5.851388 7.000136 36 H 7.675815 6.348599 8.731777 7.586139 8.698040 37 H 6.506456 5.547142 7.602821 6.796268 7.734591 38 H 6.923527 5.234023 7.772246 6.307253 7.508882 39 H 8.794300 7.001028 9.677534 8.075058 9.362678 40 H 11.139094 10.223018 12.373529 11.552602 12.568867 41 H 11.209044 9.477012 12.140737 10.555270 11.848427 42 H 9.171617 8.483557 10.283675 9.673213 10.517195 43 H 2.924593 4.318394 4.259794 5.319259 5.300341 44 H 9.620323 8.122387 10.324553 8.939368 10.016422 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311715 3.267958 0.000000 34 H 9.946157 2.606810 1.780840 0.000000 35 H 8.241628 3.058889 4.236008 4.729364 0.000000 36 H 9.976013 2.501621 4.708848 4.530437 1.776864 37 H 9.043392 2.479587 4.850441 4.872738 1.774776 38 H 8.674162 4.031669 2.578970 3.457737 3.465978 39 H 10.510399 4.294652 4.522940 4.587785 3.518082 40 H 13.925518 4.492717 6.144089 4.650081 6.463202 41 H 12.992157 5.782403 6.599055 6.127678 5.550943 42 H 11.787525 4.886532 3.596467 2.547342 6.813421 43 H 6.635376 5.148399 4.650943 5.354866 5.913588 44 H 10.991161 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840236 5.913423 7.066156 6.677315 46 H 4.599562 5.560269 4.419294 5.953922 3.807314 47 H 2.671930 8.952783 7.692710 9.102618 8.169166 48 H 2.674016 8.039521 6.635875 8.292889 6.068403 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971418 4.806463 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971077 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390814 7.161699 4.508391 5.347541 4.611213 43 H 6.816815 5.600651 6.644496 8.326986 9.338626 44 H 7.239404 8.323883 3.672628 4.672843 7.087209 45 H 7.988917 6.719563 7.451181 9.300767 11.178515 46 H 5.513830 4.932332 4.323103 5.981065 9.463465 47 H 9.719154 8.517695 8.802949 10.735897 13.278238 48 H 7.830186 7.208870 6.394276 8.049127 11.893672 41 42 43 44 45 41 H 0.000000 42 H 6.216386 0.000000 43 H 10.468447 7.587729 0.000000 44 H 5.796655 4.162824 9.281037 0.000000 45 H 11.648573 9.217328 2.265000 10.098764 0.000000 46 H 8.456097 7.926574 4.785230 7.369508 4.294129 47 H 13.192794 11.099741 4.712143 11.254593 2.455969 48 H 10.498181 10.077508 6.340726 8.904356 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186836909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3584 805. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3276 2889. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 -0.000001227 -0.000000846 2 9 0.000000130 -0.000001092 -0.000000337 3 9 -0.000000007 0.000000294 -0.000000162 4 8 -0.000000082 0.000000567 0.000000184 5 7 -0.000000016 -0.000000563 0.000001114 6 7 0.000000100 -0.000000047 -0.000000513 7 7 -0.000000169 0.000000123 0.000001585 8 7 -0.000000111 -0.000000447 0.000002004 9 7 -0.000000130 0.000001338 0.000000126 10 6 0.000000037 -0.000000019 0.000000048 11 6 0.000000121 -0.000000204 -0.000000674 12 6 -0.000000017 -0.000000553 0.000000503 13 6 -0.000000004 0.000000056 -0.000000057 14 6 0.000000090 0.000000405 -0.000001185 15 6 0.000000103 -0.000000410 -0.000000676 16 6 0.000000046 -0.000000492 -0.000000128 17 6 -0.000000098 0.000000676 0.000000039 18 6 0.000000090 -0.000000365 -0.000000555 19 6 0.000000069 -0.000000406 -0.000000253 20 6 -0.000000097 0.000000761 0.000000055 21 6 -0.000000088 -0.000000893 0.000001479 22 6 0.000000212 -0.000001071 -0.000000768 23 6 0.000000023 0.000000234 -0.000000141 24 6 0.000000015 -0.000000033 -0.000000438 25 6 -0.000000367 -0.000000018 0.000002065 26 6 0.000000125 -0.000000338 -0.000000509 27 6 -0.000000021 0.000000658 -0.000000220 28 6 0.000000041 0.000000002 -0.000000380 29 6 -0.000000083 0.000000993 -0.000000024 30 6 -0.000000042 0.000000681 -0.000000143 31 6 -0.000000146 0.000001017 0.000000028 32 1 0.000000160 -0.000000614 -0.000000895 33 1 -0.000000014 -0.000000602 0.000000580 34 1 0.000000058 -0.000001097 0.000000348 35 1 0.000000047 0.000000843 -0.000001009 36 1 0.000000077 0.000000579 -0.000001213 37 1 0.000000165 0.000000282 -0.000001680 38 1 -0.000000139 0.000000601 0.000000713 39 1 -0.000000115 0.000001098 0.000000205 40 1 0.000000124 -0.000000838 -0.000000370 41 1 -0.000000132 0.000001252 0.000000140 42 1 -0.000000057 -0.000001366 0.000001394 43 1 0.000000230 -0.000001439 -0.000000775 44 1 -0.000000315 0.000000377 0.000002452 45 1 0.000000158 -0.000000864 -0.000000668 46 1 -0.000000060 0.000000885 -0.000000136 47 1 0.000000063 -0.000000241 -0.000000423 48 1 -0.000000162 0.000001515 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002452 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000020 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= 1.77D-11 DEPred=-1.56D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00134 0.00244 0.00288 0.00324 0.00528 Eigenvalues --- 0.00680 0.00978 0.01256 0.01411 0.01505 Eigenvalues --- 0.01801 0.01886 0.01971 0.02055 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02173 0.02182 Eigenvalues --- 0.02184 0.02201 0.02211 0.02218 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02300 0.02419 Eigenvalues --- 0.02444 0.02495 0.02520 0.02892 0.03904 Eigenvalues --- 0.04856 0.04894 0.05406 0.05550 0.05630 Eigenvalues --- 0.05701 0.05862 0.06044 0.06554 0.06579 Eigenvalues --- 0.07391 0.08107 0.08371 0.09327 0.12995 Eigenvalues --- 0.14449 0.15078 0.15821 0.15963 0.15980 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16026 0.16091 0.16123 0.16863 0.17293 Eigenvalues --- 0.18433 0.19064 0.20052 0.21892 0.22096 Eigenvalues --- 0.22520 0.22772 0.23177 0.23769 0.24039 Eigenvalues --- 0.24323 0.24690 0.24817 0.24850 0.25003 Eigenvalues --- 0.25080 0.25545 0.25850 0.26375 0.26718 Eigenvalues --- 0.27646 0.28747 0.29349 0.30917 0.31341 Eigenvalues --- 0.32104 0.33051 0.33698 0.34428 0.34483 Eigenvalues --- 0.34532 0.34548 0.34779 0.35008 0.35211 Eigenvalues --- 0.35399 0.35408 0.35442 0.35486 0.35536 Eigenvalues --- 0.35566 0.35629 0.35795 0.35884 0.36044 Eigenvalues --- 0.36299 0.40829 0.41709 0.42429 0.42715 Eigenvalues --- 0.42998 0.44098 0.44957 0.45573 0.46148 Eigenvalues --- 0.46557 0.46783 0.47531 0.47637 0.47695 Eigenvalues --- 0.48782 0.48942 0.49646 0.51291 0.52138 Eigenvalues --- 0.53582 0.54036 0.56073 0.56675 0.60672 Eigenvalues --- 0.64850 0.66409 1.26622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.13920496D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33608029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 -0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 -0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 -0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96766 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.933895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722666 2.571860 2 9 0 -3.563212 -1.079028 1.751154 3 9 0 -7.003422 -1.085907 -1.415163 4 8 0 -0.861049 0.261815 -1.267195 5 7 0 -2.107417 2.032403 0.712549 6 7 0 1.542996 -1.031351 0.240432 7 7 0 -1.803210 2.730186 -0.401228 8 7 0 -3.486646 3.731696 0.713665 9 7 0 8.625020 0.979097 -1.666835 10 6 0 -1.548491 -0.219670 -0.143563 11 6 0 -0.888590 -1.574667 0.260130 12 6 0 -1.410699 0.799488 1.010316 13 6 0 -3.027495 -0.455816 -0.472250 14 6 0 -0.801807 -2.523288 -0.936534 15 6 0 0.472856 -1.397995 0.874658 16 6 0 -3.961874 -0.871109 0.476151 17 6 0 -3.506024 -0.266424 -1.770075 18 6 0 2.642429 -0.977844 1.065742 19 6 0 -5.299028 -1.089461 0.191718 20 6 0 -4.839473 -0.473305 -2.106979 21 6 0 -3.113889 2.640296 1.359466 22 6 0 2.393892 -1.320055 2.371695 23 6 0 -5.716082 -0.881637 -1.114390 24 6 0 3.935411 -0.568209 0.499881 25 6 0 -2.660002 3.737379 -0.356176 26 6 0 5.118501 -0.610074 1.251135 27 6 0 3.993888 -0.121218 -0.827453 28 6 0 6.324520 -0.212833 0.699303 29 6 0 5.195570 0.277645 -1.389807 30 6 0 6.370476 0.235316 -0.628197 31 6 0 7.613577 0.645435 -1.201621 32 1 0 -1.537100 -2.017812 1.022849 33 1 0 -0.349854 1.024248 1.148830 34 1 0 -1.820089 0.405598 1.940709 35 1 0 -0.139139 -2.106846 -1.696448 36 1 0 -1.790169 -2.680225 -1.376167 37 1 0 -0.406788 -3.491970 -0.619590 38 1 0 -1.040628 1.219522 -1.328222 39 1 0 -2.795524 0.044818 -2.527637 40 1 0 -5.988120 -1.409996 0.963784 41 1 0 -5.199834 -0.323444 -3.118366 42 1 0 -3.530525 2.262039 2.282754 43 1 0 3.076463 -1.352373 3.208769 44 1 0 -2.679225 4.499903 -1.122588 45 1 0 5.104014 -0.963589 2.277028 46 1 0 3.078091 -0.091459 -1.407341 47 1 0 7.235380 -0.249782 1.287307 48 1 0 5.231971 0.623987 -2.417289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609351 4.267315 6.290230 0.000000 5 N 5.067195 3.588738 6.182385 2.933906 0.000000 6 N 2.560303 5.325215 8.705472 3.118437 4.789050 7 N 5.928320 4.715980 6.529382 2.780364 1.349053 8 N 7.147305 4.921922 6.333161 4.780967 2.188577 9 N 9.349271 12.824644 15.766286 9.521539 11.043374 10 C 3.857283 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665184 2.951436 6.380926 2.403803 1.447121 13 C 5.008016 2.370424 4.134501 2.416696 2.905430 14 C 3.915739 4.115205 6.383978 2.805289 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219492 1.351960 3.588067 3.733348 3.453300 17 C 6.246464 3.614229 3.609614 2.743686 3.661165 18 C 2.536726 6.244198 9.960373 4.387905 5.634481 19 C 6.523758 2.333454 2.342443 4.863129 4.494850 20 C 7.389500 4.108642 2.352991 4.132009 4.657515 21 C 5.947505 3.766787 6.059012 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132103 5.852651 23 C 7.483444 3.589590 1.337698 4.990208 4.985158 24 C 3.977949 7.619446 11.117261 5.178564 6.582111 25 C 7.068151 5.334267 6.576537 4.018176 2.086736 26 C 4.704933 8.708735 12.420813 6.546541 7.712759 27 C 4.969414 8.042161 11.055173 4.889836 6.650985 28 C 6.078748 9.981179 13.522843 7.464905 8.725756 29 C 6.287353 9.403322 12.274989 6.057881 7.799532 30 C 6.764199 10.298881 13.462024 7.259750 8.769366 31 C 8.189405 11.688167 14.720728 8.483558 10.004272 32 H 2.771391 2.348802 6.057477 3.301219 4.101925 33 H 3.280638 3.887445 7.436181 2.584531 2.072618 34 H 3.389971 2.297504 6.352433 3.351280 2.058501 35 H 4.375199 4.966552 6.945489 2.513158 5.177911 36 H 4.787009 3.935435 5.451732 3.087189 5.164518 37 H 3.825622 4.626632 7.066658 3.836228 5.931731 38 H 5.200452 4.596664 6.393549 0.976308 2.442040 39 H 6.453107 4.490037 4.496949 2.319050 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193562 41 H 8.345135 5.192463 2.595223 4.753359 5.457928 42 H 5.849401 3.383253 6.078187 4.871257 2.131552 43 H 2.448005 6.803281 11.093054 6.176072 6.675360 44 H 8.004608 6.337531 7.070046 4.613899 3.127819 45 H 4.437425 8.683932 12.658486 7.045929 7.964189 46 H 4.894124 7.420127 10.130445 3.957432 5.991179 47 H 6.781159 10.840313 14.517091 8.505256 9.634655 48 H 7.110464 9.880861 12.394872 6.211182 8.102230 6 7 8 9 10 6 N 0.000000 7 N 5.075233 0.000000 8 N 6.943189 2.253878 0.000000 9 N 7.604908 10.649697 12.646581 0.000000 10 C 3.219250 2.972023 4.483813 10.356530 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559355 2.423657 3.604913 10.388217 1.545674 13 C 4.661389 3.413872 4.376354 11.801149 1.533380 14 C 3.018150 5.374788 7.004023 10.082912 2.548136 15 C 1.296870 4.883671 6.482075 8.863833 2.551679 16 C 5.512244 4.289400 4.633365 12.901378 2.575429 17 C 5.488156 3.708501 4.706835 12.195253 2.545518 18 C 1.375774 5.972035 7.737525 6.862069 4.427308 19 C 6.842444 5.211719 5.176940 14.199022 3.864644 20 C 6.823318 4.731895 5.241012 13.549751 3.840560 21 C 6.034882 2.196816 1.321802 12.236014 3.590121 22 C 2.312933 6.458268 7.927798 7.773209 4.804139 23 C 7.385945 5.372563 5.440130 14.471860 4.330072 24 C 2.450605 6.680058 8.580315 5.392702 5.532511 25 C 6.384507 1.323087 1.352010 11.690922 4.115690 26 C 3.739416 7.861153 9.653413 4.830702 6.822491 27 C 2.824108 6.474451 8.554436 4.833492 5.585281 28 C 4.872731 8.713927 10.574426 3.508789 7.918003 29 C 4.208616 7.481656 9.577888 3.511396 6.876250 30 C 5.065918 8.548979 10.544577 2.591321 7.946818 31 C 6.460889 9.677949 11.679396 1.162226 9.263444 32 H 3.327503 4.964101 6.078912 10.930898 2.143353 33 H 2.938292 2.724912 4.166426 9.406294 2.157392 34 H 4.033127 3.299797 3.917394 11.065422 2.192924 35 H 2.781685 5.276703 7.148637 9.291630 2.821198 36 H 4.054894 5.497565 6.954003 11.043156 2.762617 37 H 3.255141 6.380666 7.965202 10.132163 3.498290 38 H 3.768584 1.929496 4.057502 9.674565 1.931998 39 H 5.257671 3.566161 4.957496 11.490982 2.703490 40 H 7.575244 6.042998 5.723367 15.039008 4.727938 41 H 7.566268 5.314560 5.836407 13.961738 4.710895 42 H 6.384209 3.225917 2.150315 12.845328 3.996793 43 H 3.356427 7.315092 8.668777 7.745563 5.823345 44 H 7.090821 2.102299 2.147998 11.852351 4.950901 45 H 4.102824 8.278090 9.914093 5.632545 7.118181 46 H 2.440301 5.727220 7.887392 5.655249 4.797795 47 H 5.840379 9.665789 11.451771 3.488294 8.899701 48 H 4.838611 7.615402 9.771131 3.493145 7.201129 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867082 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835544 4.483664 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426040 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853226 5.820330 20 C 4.735576 4.805624 2.440473 4.677084 6.161660 21 C 4.891462 2.532061 3.598410 6.105730 5.422875 22 C 3.911295 4.562974 6.182748 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184279 6.521188 24 C 4.933703 5.541844 7.031340 5.322299 3.580264 25 C 5.633433 3.472645 4.210868 6.556345 6.140181 26 C 6.164225 6.683959 8.327731 6.595175 4.727005 27 C 5.209025 5.782270 7.038320 5.364749 4.114001 28 C 7.353668 7.807377 9.428243 7.668032 5.973051 29 C 6.570416 7.048100 8.306545 6.634698 5.499055 30 C 7.533870 7.971806 9.424640 7.690683 6.301444 31 C 8.907997 9.292683 10.722740 8.996098 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832355 4.230107 3.105964 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736254 3.770820 3.740951 39 H 3.745768 3.873549 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634578 6.461601 41 H 5.618418 5.715290 3.426151 5.379809 7.019851 42 H 5.078498 2.872598 3.902541 6.380367 5.604074 43 H 4.946265 5.440434 7.184151 5.796168 3.496988 44 H 6.482182 4.455503 5.010328 7.272175 6.979241 45 H 6.352369 6.866913 8.598710 6.902055 4.858290 46 H 4.551366 5.175721 6.187515 4.603159 3.701596 47 H 8.295137 8.713918 10.414658 8.643534 6.871711 48 H 7.033059 7.476921 8.553826 6.964514 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718775 4.289151 6.805322 4.477672 4.968742 22 C 6.647587 7.285150 1.372732 7.999156 8.549683 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903128 7.785803 1.469627 9.254271 9.154415 25 C 4.860638 4.329584 7.236778 5.528384 5.054233 26 C 9.117124 9.144847 2.510091 10.482227 10.509847 27 C 8.096658 7.560310 2.478797 9.398642 8.932492 28 C 10.309851 10.136089 3.778534 11.667604 11.514244 29 C 9.415956 8.726876 3.758258 10.700784 10.088625 30 C 10.449938 9.954942 4.270775 11.773045 11.329249 31 C 11.794316 11.171399 5.699849 13.102924 12.535937 32 H 2.737396 3.839850 4.307184 3.962917 4.804893 33 H 4.134195 4.488568 3.601255 5.466090 5.744531 34 H 2.891739 4.130848 4.753267 4.170993 5.125713 35 H 4.567333 3.837771 4.079395 5.587906 4.993008 36 H 3.379391 2.987601 5.339377 4.159433 3.834427 37 H 4.550626 4.618769 4.296382 5.510379 5.565371 38 H 4.019973 2.912292 4.911660 5.076966 4.231235 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865559 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642321 4.776939 7.076958 4.328116 5.335280 43 H 7.565514 8.324500 2.218383 8.906209 9.575593 44 H 5.748820 4.880646 7.944464 6.311240 5.510762 45 H 9.243486 9.539278 2.743504 10.610732 10.878090 46 H 7.329155 6.596420 2.663010 8.586566 7.957583 47 H 11.243777 11.168062 4.655573 12.610184 12.544848 48 H 9.753671 8.807058 4.626348 10.983840 10.135794 21 22 23 24 25 21 C 0.000000 22 C 6.858909 0.000000 23 C 5.029452 8.838365 0.000000 24 C 7.792690 2.538748 9.790579 0.000000 25 C 2.086392 7.652501 5.590155 7.922777 0.000000 26 C 8.851490 3.030383 11.093135 1.402083 9.054772 27 C 7.932784 3.772498 9.743925 1.401797 7.706174 28 C 9.882293 4.412785 12.194790 2.423614 9.871163 29 C 9.065745 4.954891 10.976518 2.423714 8.645702 30 C 9.984383 5.218405 12.147792 2.801384 9.689580 31 C 11.207906 6.623960 13.417130 4.230478 10.762032 32 H 4.929254 4.214137 4.829345 5.685352 6.023690 33 H 3.208717 3.810420 6.127884 4.617418 3.868191 34 H 2.646816 4.573977 5.115600 6.012493 4.133025 35 H 6.381465 4.856447 5.739532 4.877830 6.504309 36 H 6.127305 5.779525 4.326227 6.384547 6.556114 37 H 6.989259 4.637760 5.936941 5.353157 7.576929 38 H 3.679765 5.651086 5.130347 5.594543 3.147515 39 H 4.684809 7.266112 3.374203 7.405886 4.285863 40 H 4.982232 8.499907 2.161475 9.969969 6.270098 41 H 5.760721 9.423306 2.143365 9.828750 5.529080 42 H 1.081261 6.923730 5.118589 8.181024 3.146171 43 H 7.594852 1.080574 9.809187 2.948013 8.457035 44 H 3.131719 8.474576 6.179283 8.489498 1.081295 45 H 9.020190 2.735104 11.339441 2.163379 9.450546 46 H 7.311520 4.032207 8.834461 2.144710 6.977870 47 H 10.745470 5.075567 13.187409 3.407525 10.794307 48 H 9.379912 5.896470 11.127637 3.407679 8.730672 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806678 6.132904 8.072652 7.511251 8.386435 33 H 5.708273 4.907737 6.802920 6.144414 6.995933 34 H 7.046356 6.460850 8.261853 7.767122 8.585664 35 H 6.210584 4.666881 7.148832 5.851406 7.000140 36 H 7.675804 6.348615 8.731769 7.586155 8.698044 37 H 6.506440 5.547172 7.602811 6.796297 7.734600 38 H 6.923538 5.233995 7.772253 6.307226 7.508872 39 H 8.794304 7.001022 9.677538 8.075051 9.362676 40 H 11.139096 10.223011 12.373530 11.552595 12.568864 41 H 11.209047 9.477009 12.140740 10.555267 11.848427 42 H 9.171637 8.483519 10.283688 9.673173 10.517179 43 H 2.924595 4.318390 4.259794 5.319255 5.300338 44 H 9.620341 8.122333 10.324563 8.939311 10.016397 45 H 1.085191 3.402906 2.131311 3.872302 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311700 3.267959 0.000000 34 H 9.946146 2.606812 1.780840 0.000000 35 H 8.241633 3.058889 4.236007 4.729364 0.000000 36 H 9.976018 2.501622 4.708847 4.530438 1.776864 37 H 9.043403 2.479587 4.850441 4.872739 1.774776 38 H 8.674150 4.031669 2.578970 3.457736 3.465977 39 H 10.510397 4.294651 4.522941 4.587783 3.518083 40 H 13.925514 4.492717 6.144088 4.650080 6.463204 41 H 12.992157 5.782402 6.599056 6.127677 5.550946 42 H 11.787506 4.886536 3.596468 2.547344 6.813421 43 H 6.635373 5.148400 4.650949 5.354873 5.913585 44 H 10.991131 6.956145 4.760828 5.185097 7.101442 45 H 4.581251 6.840230 5.913460 7.066187 6.677290 46 H 4.599561 5.560275 4.419233 5.953879 3.807353 47 H 2.671930 8.952780 7.692731 9.102636 8.169150 48 H 2.674015 8.039526 6.635826 8.292852 6.068433 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971415 4.806462 0.000000 39 H 3.124497 4.674994 2.428618 0.000000 40 H 4.971080 6.163842 6.053539 4.949664 0.000000 41 H 4.496164 6.265519 4.783759 2.503055 4.297202 42 H 6.390815 7.161701 4.508390 5.347539 4.611214 43 H 6.816813 5.600647 6.644500 8.326988 9.338626 44 H 7.239403 8.323882 3.672626 4.672844 7.087216 45 H 7.988895 6.719527 7.451204 9.300774 11.178521 46 H 5.513859 4.932384 4.323053 5.981053 9.463454 47 H 9.719140 8.517674 8.802963 10.735903 13.278242 48 H 7.830211 7.208913 6.394234 8.049117 11.893661 41 42 43 44 45 41 H 0.000000 42 H 6.216383 0.000000 43 H 10.468449 7.587738 0.000000 44 H 5.796661 4.162823 9.281041 0.000000 45 H 11.648577 9.217374 2.265007 10.098809 0.000000 46 H 8.456091 7.926511 4.785225 7.369422 4.294129 47 H 13.192799 11.099769 4.712145 11.254621 2.455969 48 H 10.498175 10.077448 6.340721 8.904269 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757830 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187949735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3126 329. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2718 1528. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000336 -0.000001304 -0.000000850 2 9 0.000000166 -0.000001088 -0.000000293 3 9 0.000000014 0.000000305 -0.000000158 4 8 -0.000000045 0.000000562 0.000000286 5 7 -0.000000235 -0.000000388 0.000001364 6 7 0.000000053 0.000000007 -0.000000665 7 7 -0.000000146 0.000000055 0.000001191 8 7 -0.000000222 -0.000000933 0.000002160 9 7 -0.000000105 0.000001329 0.000000113 10 6 -0.000000073 -0.000000059 -0.000000085 11 6 0.000000046 -0.000000141 -0.000000752 12 6 0.000000033 -0.000000727 0.000000509 13 6 0.000000040 0.000000072 0.000000024 14 6 0.000000102 0.000000430 -0.000001157 15 6 0.000000071 -0.000000457 -0.000000635 16 6 0.000000073 -0.000000459 -0.000000293 17 6 -0.000000057 0.000000680 0.000000122 18 6 0.000000148 -0.000000469 -0.000000493 19 6 0.000000059 -0.000000415 -0.000000254 20 6 -0.000000055 0.000000777 0.000000026 21 6 -0.000000225 -0.000000672 0.000001600 22 6 0.000000096 -0.000001005 -0.000000662 23 6 -0.000000062 0.000000189 -0.000000080 24 6 0.000000110 -0.000000020 -0.000000388 25 6 -0.000000121 0.000000200 0.000002131 26 6 0.000000116 -0.000000331 -0.000000486 27 6 -0.000000025 0.000000638 -0.000000207 28 6 0.000000052 0.000000101 -0.000000512 29 6 0.000000099 0.000000986 -0.000000047 30 6 0.000000046 0.000000690 -0.000000147 31 6 -0.000000349 0.000000962 0.000000125 32 1 0.000000161 -0.000000597 -0.000000881 33 1 0.000000038 -0.000000597 0.000000573 34 1 0.000000061 -0.000001071 0.000000344 35 1 0.000000030 0.000000828 -0.000000995 36 1 0.000000088 0.000000576 -0.000001207 37 1 0.000000178 0.000000270 -0.000001678 38 1 -0.000000170 0.000000633 0.000000716 39 1 -0.000000140 0.000001105 0.000000188 40 1 0.000000122 -0.000000834 -0.000000389 41 1 -0.000000133 0.000001257 0.000000130 42 1 0.000000054 -0.000001348 0.000001248 43 1 0.000000193 -0.000001423 -0.000000792 44 1 -0.000000306 0.000000405 0.000002399 45 1 0.000000144 -0.000000810 -0.000000687 46 1 -0.000000111 0.000000838 -0.000000171 47 1 0.000000022 -0.000000209 -0.000000422 48 1 -0.000000170 0.000001461 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 RMS 0.000000671 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 0.000000059 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 30 DE= -8.64D-12 DEPred=-5.93D-12 R= 1.46D+00 Trust test= 1.46D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00132 0.00222 0.00304 0.00330 0.00526 Eigenvalues --- 0.00663 0.00981 0.01259 0.01403 0.01500 Eigenvalues --- 0.01800 0.01889 0.01992 0.02055 0.02074 Eigenvalues --- 0.02136 0.02142 0.02172 0.02176 0.02182 Eigenvalues --- 0.02187 0.02205 0.02211 0.02221 0.02239 Eigenvalues --- 0.02249 0.02269 0.02278 0.02297 0.02421 Eigenvalues --- 0.02442 0.02512 0.02519 0.02895 0.03909 Eigenvalues --- 0.04865 0.04894 0.05442 0.05553 0.05632 Eigenvalues --- 0.05701 0.05850 0.06059 0.06563 0.06583 Eigenvalues --- 0.07353 0.08169 0.08375 0.09323 0.12984 Eigenvalues --- 0.14468 0.14957 0.15800 0.15963 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16014 Eigenvalues --- 0.16027 0.16087 0.16130 0.16879 0.17313 Eigenvalues --- 0.18445 0.19105 0.19856 0.21848 0.22085 Eigenvalues --- 0.22516 0.22771 0.23204 0.23767 0.24068 Eigenvalues --- 0.24339 0.24679 0.24830 0.24855 0.25012 Eigenvalues --- 0.25088 0.25547 0.25850 0.26397 0.26778 Eigenvalues --- 0.27625 0.28761 0.29353 0.30893 0.31396 Eigenvalues --- 0.32104 0.32994 0.33738 0.34441 0.34494 Eigenvalues --- 0.34526 0.34546 0.34780 0.35064 0.35215 Eigenvalues --- 0.35398 0.35409 0.35437 0.35484 0.35541 Eigenvalues --- 0.35564 0.35629 0.35799 0.35879 0.36031 Eigenvalues --- 0.36303 0.40826 0.41702 0.42381 0.42597 Eigenvalues --- 0.42992 0.44029 0.44965 0.45579 0.46322 Eigenvalues --- 0.46587 0.46780 0.47560 0.47641 0.47696 Eigenvalues --- 0.48788 0.48941 0.49684 0.51364 0.52287 Eigenvalues --- 0.53571 0.54087 0.55991 0.56678 0.60714 Eigenvalues --- 0.64841 0.66373 1.26619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.37489228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24561 0.75439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 0.00000 2.55483 R4 2.52788 -0.00000 -0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 0.00000 -0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 0.00000 0.00000 2.53605 R10 2.45073 0.00000 -0.00000 0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 0.00000 -0.00000 0.00000 -0.00000 2.50027 R13 2.49784 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-0.00000 -3.13969 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 -0.00000 0.00000 -0.00327 D121 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.373773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722662 2.571858 2 9 0 -3.563212 -1.079035 1.751149 3 9 0 -7.003420 -1.085904 -1.415171 4 8 0 -0.861049 0.261824 -1.267191 5 7 0 -2.107422 2.032401 0.712561 6 7 0 1.542998 -1.031351 0.240429 7 7 0 -1.803218 2.730189 -0.401214 8 7 0 -3.486656 3.731690 0.713684 9 7 0 8.625026 0.979077 -1.666841 10 6 0 -1.548491 -0.219667 -0.143562 11 6 0 -0.888589 -1.574664 0.260126 12 6 0 -1.410701 0.799486 1.010322 13 6 0 -3.027495 -0.455813 -0.472251 14 6 0 -0.801805 -2.523282 -0.936542 15 6 0 0.472857 -1.397994 0.874654 16 6 0 -3.961874 -0.871112 0.476147 17 6 0 -3.506022 -0.266415 -1.770076 18 6 0 2.642430 -0.977842 1.065740 19 6 0 -5.299027 -1.089463 0.191712 20 6 0 -4.839471 -0.473297 -2.106982 21 6 0 -3.113895 2.640288 1.359480 22 6 0 2.393891 -1.320050 2.371694 23 6 0 -5.716081 -0.881635 -1.114396 24 6 0 3.935413 -0.568209 0.499879 25 6 0 -2.660012 3.737380 -0.356157 26 6 0 5.118496 -0.610038 1.251145 27 6 0 3.993897 -0.121257 -0.827467 28 6 0 6.324517 -0.212802 0.699312 29 6 0 5.195581 0.277601 -1.389823 30 6 0 6.370480 0.235306 -0.628201 31 6 0 7.613583 0.645420 -1.201626 32 1 0 -1.537098 -2.017813 1.022843 33 1 0 -0.349857 1.024248 1.148836 34 1 0 -1.820090 0.405592 1.940713 35 1 0 -0.139138 -2.106835 -1.696455 36 1 0 -1.790167 -2.680218 -1.376175 37 1 0 -0.406784 -3.491964 -0.619601 38 1 0 -1.040631 1.219531 -1.328215 39 1 0 -2.795522 0.044830 -2.527637 40 1 0 -5.988119 -1.410003 0.963776 41 1 0 -5.199831 -0.323432 -3.118369 42 1 0 -3.530530 2.262026 2.282767 43 1 0 3.076461 -1.352369 3.208768 44 1 0 -2.679238 4.499907 -1.122566 45 1 0 5.104004 -0.963520 2.277050 46 1 0 3.078106 -0.091524 -1.407364 47 1 0 7.235371 -0.249723 1.287326 48 1 0 5.231987 0.623911 -2.417315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609347 4.267314 6.290231 0.000000 5 N 5.067188 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325217 8.705472 3.118439 4.789055 7 N 5.928314 4.715977 6.529378 2.780364 1.349053 8 N 7.147297 4.921917 6.333156 4.780967 2.188577 9 N 9.349272 12.824649 15.766287 9.521543 11.043391 10 C 3.857280 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665177 2.951436 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915742 4.115204 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246462 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960373 4.387904 5.634482 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947497 3.766783 6.059010 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132099 5.852646 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619449 11.117261 5.178565 6.582117 25 C 7.068144 5.334264 6.576532 4.018177 2.086736 26 C 4.704933 8.708732 12.420811 6.546535 7.712746 27 C 4.969415 8.042170 11.055176 4.889847 6.651017 28 C 6.078748 9.981177 13.522842 7.464901 8.725750 29 C 6.287353 9.403330 12.274992 6.057891 7.799564 30 C 6.764199 10.298885 13.462025 7.259753 8.769379 31 C 8.189405 11.688172 14.720729 8.483562 10.004287 32 H 2.771392 2.348802 6.057478 3.301219 4.101924 33 H 3.280631 3.887446 7.436180 2.584530 2.072618 34 H 3.389963 2.297504 6.352434 3.351280 2.058501 35 H 4.375202 4.966551 6.945487 2.513159 5.177912 36 H 4.787011 3.935433 5.451730 3.087192 5.164518 37 H 3.825627 4.626631 7.066658 3.836229 5.931731 38 H 5.200448 4.596663 6.393548 0.976308 2.442041 39 H 6.453105 4.490037 4.496949 2.319051 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193560 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849392 3.383250 6.078187 4.871257 2.131552 43 H 2.448005 6.803280 11.093053 6.176068 6.675355 44 H 8.004601 6.337527 7.070040 4.613900 3.127819 45 H 4.437426 8.683925 12.658483 7.045918 7.964159 46 H 4.894125 7.420141 10.130450 3.957454 5.991230 47 H 6.781159 10.840308 14.517089 8.505249 9.634637 48 H 7.110465 9.880873 12.394876 6.211198 8.102277 6 7 8 9 10 6 N 0.000000 7 N 5.075239 0.000000 8 N 6.943194 2.253878 0.000000 9 N 7.604908 10.649717 12.646605 0.000000 10 C 3.219252 2.972023 4.483812 10.356535 0.000000 11 C 2.491624 4.450357 5.925628 10.037114 1.560273 12 C 3.559359 2.423658 3.604913 10.388228 1.545674 13 C 4.661390 3.413870 4.376351 11.801152 1.533380 14 C 3.018148 5.374789 7.004023 10.082906 2.548136 15 C 1.296870 4.883672 6.482076 8.863832 2.551679 16 C 5.512246 4.289397 4.633361 12.901381 2.575429 17 C 5.488157 3.708499 4.706834 12.195255 2.545518 18 C 1.375774 5.972038 7.737527 6.862069 4.427309 19 C 6.842445 5.211716 5.176935 14.199025 3.864644 20 C 6.823318 4.731892 5.241010 13.549753 3.840560 21 C 6.034887 2.196816 1.321802 12.236034 3.590121 22 C 2.312933 6.458264 7.927793 7.773210 4.804137 23 C 7.385945 5.372559 5.440126 14.471862 4.330072 24 C 2.450605 6.680066 8.580323 5.392703 5.532513 25 C 6.384513 1.323087 1.352011 11.690946 4.115689 26 C 3.739417 7.861141 9.653399 4.830702 6.822486 27 C 2.824107 6.474487 8.554474 4.833492 5.585291 28 C 4.872732 8.713922 10.574419 3.508789 7.918001 29 C 4.208615 7.481693 9.577928 3.511396 6.876260 30 C 5.065917 8.548994 10.544595 2.591321 7.946822 31 C 6.460888 9.677968 11.679417 1.162226 9.263448 32 H 3.327503 4.964099 6.078909 10.930898 2.143352 33 H 2.938297 2.724913 4.166426 9.406306 2.157392 34 H 4.033130 3.299797 3.917393 11.065432 2.192924 35 H 2.781684 5.276705 7.148638 9.291625 2.821198 36 H 4.054894 5.497565 6.954002 11.043151 2.762618 37 H 3.255137 6.380666 7.965201 10.132153 3.498290 38 H 3.768588 1.929496 4.057503 9.674575 1.931998 39 H 5.257672 3.566159 4.957495 11.490984 2.703490 40 H 7.575245 6.042995 5.723362 15.039011 4.727938 41 H 7.566269 5.314557 5.836404 13.961738 4.710895 42 H 6.384212 3.225917 2.150315 12.845346 3.996793 43 H 3.356427 7.315089 8.668772 7.745565 5.823342 44 H 7.090828 2.102299 2.147998 11.852378 4.950901 45 H 4.102827 8.278061 9.914058 5.632544 7.118172 46 H 2.440298 5.727279 7.887452 5.655249 4.797814 47 H 5.840381 9.665772 11.451750 3.488294 8.899695 48 H 4.838609 7.615457 9.771191 3.493145 7.201143 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853225 5.820330 20 C 4.735576 4.805624 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422874 22 C 3.911294 4.562969 6.182746 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541848 7.031341 5.322298 3.580265 25 C 5.633433 3.472645 4.210866 6.556345 6.140182 26 C 6.164227 6.683949 8.327728 6.595183 4.727006 27 C 5.209023 5.782294 7.038327 5.364735 4.114000 28 C 7.353669 7.807372 9.428241 7.668037 5.973052 29 C 6.570414 7.048122 8.306552 6.634685 5.499054 30 C 7.533870 7.971815 9.424643 7.690680 6.301444 31 C 8.907997 9.292693 10.722743 8.996093 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105963 35 H 2.161734 4.170158 3.545018 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379809 7.019851 42 H 5.078497 2.872597 3.902540 6.380366 5.604073 43 H 4.946264 5.440430 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352374 6.866890 8.598703 6.902073 4.858292 46 H 4.551362 5.175760 6.187528 4.603132 3.701593 47 H 8.295139 8.713905 10.414653 8.643544 6.871712 48 H 7.033056 7.476953 8.553837 6.964493 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289150 6.805324 4.477670 4.968741 22 C 6.647586 7.285148 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785803 1.469627 9.254272 9.154415 25 C 4.860635 4.329582 7.236781 5.528379 5.054229 26 C 9.117121 9.144844 2.510091 10.482225 10.509844 27 C 8.096665 7.560316 2.478797 9.398648 8.932496 28 C 10.309850 10.136086 3.778534 11.667603 11.514242 29 C 9.415963 8.726881 3.758258 10.700790 10.088629 30 C 10.449941 9.954943 4.270775 11.773048 11.329250 31 C 11.794320 11.171401 5.699850 13.102927 12.535938 32 H 2.737396 3.839850 4.307185 3.962918 4.804893 33 H 4.134195 4.488568 3.601257 5.466090 5.744530 34 H 2.891740 4.130849 4.753268 4.170994 5.125714 35 H 4.567332 3.837769 4.079396 5.587904 4.993006 36 H 3.379389 2.987601 5.339378 4.159431 3.834427 37 H 4.550625 4.618769 4.296382 5.510378 5.565371 38 H 4.019971 2.912290 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642319 4.776940 7.076958 4.328115 5.335281 43 H 7.565513 8.324498 2.218383 8.906208 9.575592 44 H 5.748816 4.880643 7.944468 6.311235 5.510757 45 H 9.243481 9.539273 2.743505 10.610728 10.878086 46 H 7.329167 6.596430 2.663010 8.586575 7.957590 47 H 11.243773 11.168058 4.655574 12.610181 12.544845 48 H 9.753681 8.807066 4.626348 10.983848 10.135800 21 22 23 24 25 21 C 0.000000 22 C 6.858904 0.000000 23 C 5.029450 8.838364 0.000000 24 C 7.792696 2.538749 9.790580 0.000000 25 C 2.086392 7.652497 5.590150 7.922785 0.000000 26 C 8.851476 3.030382 11.093133 1.402083 9.054759 27 C 7.932817 3.772500 9.743930 1.401797 7.706213 28 C 9.882286 4.412785 12.194788 2.423614 9.871156 29 C 9.065779 4.954892 10.976522 2.423714 8.645744 30 C 9.984397 5.218406 12.147793 2.801384 9.689598 31 C 11.207924 6.623961 13.417132 4.230478 10.762053 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810415 6.127884 4.617423 3.868192 34 H 2.646815 4.573972 5.115602 6.012496 4.133025 35 H 6.381465 4.856450 5.739529 4.877830 6.504311 36 H 6.127304 5.779526 4.326225 6.384546 6.556115 37 H 6.989258 4.637763 5.936941 5.353154 7.576929 38 H 3.679766 5.651083 5.130346 5.594547 3.147516 39 H 4.684810 7.266110 3.374203 7.405887 4.285862 40 H 4.982229 8.499907 2.161475 9.969970 6.270094 41 H 5.760721 9.423304 2.143365 9.828750 5.529077 42 H 1.081261 6.923723 5.118589 8.181028 3.146171 43 H 7.594846 1.080574 9.809186 2.948014 8.457031 44 H 3.131719 8.474573 6.179278 8.489507 1.081295 45 H 9.020157 2.735102 11.339437 2.163380 9.450512 46 H 7.311573 4.032209 8.834468 2.144710 6.977932 47 H 10.745450 5.075567 13.187406 3.407526 10.794288 48 H 9.379963 5.896472 11.127644 3.407679 8.730734 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806680 6.132902 8.072653 7.511248 8.386435 33 H 5.708261 4.907765 6.802913 6.144441 6.995943 34 H 7.046346 6.460870 8.261847 7.767142 8.585672 35 H 6.210593 4.666866 7.148839 5.851392 7.000137 36 H 7.675812 6.348603 8.731774 7.586143 8.698040 37 H 6.506452 5.547149 7.602818 6.796275 7.734593 38 H 6.923530 5.234017 7.772248 6.307247 7.508880 39 H 8.794301 7.001027 9.677535 8.075056 9.362678 40 H 11.139095 10.223016 12.373530 11.552601 12.568866 41 H 11.209045 9.477011 12.140738 10.555269 11.848427 42 H 9.171622 8.483549 10.283679 9.673204 10.517192 43 H 2.924594 4.318393 4.259794 5.319258 5.300340 44 H 9.620328 8.122375 10.324556 8.939355 10.016417 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311712 3.267958 0.000000 34 H 9.946155 2.606811 1.780840 0.000000 35 H 8.241628 3.058889 4.236008 4.729364 0.000000 36 H 9.976014 2.501622 4.708847 4.530437 1.776864 37 H 9.043394 2.479587 4.850441 4.872739 1.774776 38 H 8.674159 4.031669 2.578970 3.457737 3.465978 39 H 10.510398 4.294652 4.522940 4.587784 3.518082 40 H 13.925517 4.492717 6.144089 4.650081 6.463202 41 H 12.992157 5.782402 6.599055 6.127678 5.550944 42 H 11.787521 4.886533 3.596467 2.547343 6.813421 43 H 6.635375 5.148400 4.650944 5.354868 5.913587 44 H 10.991155 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840235 5.913433 7.066164 6.677309 46 H 4.599561 5.560270 4.419280 5.953912 3.807323 47 H 2.671930 8.952783 7.692715 9.102622 8.169162 48 H 2.674015 8.039522 6.635864 8.292881 6.068410 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971078 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390814 7.161699 4.508390 5.347540 4.611213 43 H 6.816815 5.600650 6.644497 8.326986 9.338626 44 H 7.239404 8.323883 3.672627 4.672843 7.087211 45 H 7.988911 6.719554 7.451187 9.300769 11.178517 46 H 5.513837 4.932344 4.323092 5.981062 9.463463 47 H 9.719151 8.517690 8.802953 10.735899 13.278239 48 H 7.830192 7.208880 6.394266 8.049125 11.893669 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468448 7.587731 0.000000 44 H 5.796656 4.162823 9.281038 0.000000 45 H 11.648574 9.217340 2.265002 10.098776 0.000000 46 H 8.456096 7.926559 4.785229 7.369488 4.294129 47 H 13.192795 11.099749 4.712144 11.254601 2.455969 48 H 10.498179 10.077495 6.340725 8.904336 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187189620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 5.92D-15 for 1621 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3147 596. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000193 -0.000001266 -0.000000857 2 9 0.000000143 -0.000001090 -0.000000325 3 9 0.000000001 0.000000297 -0.000000159 4 8 -0.000000095 0.000000597 0.000000219 5 7 -0.000000009 -0.000000460 0.000001045 6 7 0.000000045 -0.000000055 -0.000000510 7 7 -0.000000264 0.000000060 0.000001591 8 7 -0.000000254 -0.000000467 0.000002024 9 7 -0.000000129 0.000001333 0.000000122 10 6 0.000000028 -0.000000007 0.000000028 11 6 0.000000123 -0.000000189 -0.000000678 12 6 -0.000000020 -0.000000550 0.000000527 13 6 0.000000014 0.000000052 -0.000000046 14 6 0.000000105 0.000000416 -0.000001183 15 6 0.000000127 -0.000000403 -0.000000695 16 6 0.000000058 -0.000000485 -0.000000171 17 6 -0.000000093 0.000000680 0.000000051 18 6 0.000000119 -0.000000382 -0.000000601 19 6 0.000000053 -0.000000409 -0.000000261 20 6 -0.000000085 0.000000763 0.000000053 21 6 -0.000000040 -0.000000956 0.000001558 22 6 0.000000194 -0.000001044 -0.000000735 23 6 -0.000000001 0.000000225 -0.000000136 24 6 0.000000020 -0.000000027 -0.000000449 25 6 -0.000000156 -0.000000030 0.000002044 26 6 0.000000081 -0.000000344 -0.000000493 27 6 -0.000000028 0.000000643 -0.000000199 28 6 0.000000062 0.000000014 -0.000000375 29 6 -0.000000097 0.000000991 -0.000000043 30 6 -0.000000037 0.000000689 -0.000000159 31 6 -0.000000133 0.000001024 0.000000029 32 1 0.000000158 -0.000000611 -0.000000892 33 1 -0.000000035 -0.000000610 0.000000578 34 1 0.000000065 -0.000001087 0.000000338 35 1 0.000000032 0.000000832 -0.000000997 36 1 0.000000082 0.000000579 -0.000001210 37 1 0.000000166 0.000000282 -0.000001683 38 1 -0.000000129 0.000000580 0.000000704 39 1 -0.000000127 0.000001093 0.000000211 40 1 0.000000124 -0.000000837 -0.000000370 41 1 -0.000000130 0.000001252 0.000000140 42 1 -0.000000055 -0.000001362 0.000001392 43 1 0.000000236 -0.000001436 -0.000000760 44 1 -0.000000329 0.000000410 0.000002428 45 1 0.000000161 -0.000000864 -0.000000670 46 1 -0.000000056 0.000000885 -0.000000132 47 1 0.000000072 -0.000000244 -0.000000417 48 1 -0.000000160 0.000001514 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000018 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= 1.36D-11 DEPred=-2.37D-11 R=-5.75D-01 Trust test=-5.75D-01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00136 0.00236 0.00286 0.00320 0.00528 Eigenvalues --- 0.00677 0.00978 0.01259 0.01413 0.01503 Eigenvalues --- 0.01801 0.01888 0.01972 0.02055 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02173 0.02182 Eigenvalues --- 0.02185 0.02201 0.02211 0.02219 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02299 0.02423 Eigenvalues --- 0.02443 0.02503 0.02519 0.02897 0.03906 Eigenvalues --- 0.04852 0.04894 0.05410 0.05551 0.05629 Eigenvalues --- 0.05701 0.05863 0.06043 0.06555 0.06585 Eigenvalues --- 0.07400 0.08100 0.08370 0.09313 0.13012 Eigenvalues --- 0.14441 0.15090 0.15788 0.15965 0.15979 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16028 0.16093 0.16137 0.16834 0.17323 Eigenvalues --- 0.18446 0.19082 0.20038 0.21886 0.22094 Eigenvalues --- 0.22517 0.22764 0.23182 0.23775 0.24027 Eigenvalues --- 0.24357 0.24694 0.24791 0.24863 0.25003 Eigenvalues --- 0.25081 0.25558 0.25849 0.26390 0.26707 Eigenvalues --- 0.27635 0.28771 0.29357 0.30912 0.31344 Eigenvalues --- 0.32100 0.33053 0.33711 0.34426 0.34489 Eigenvalues --- 0.34534 0.34544 0.34781 0.35011 0.35209 Eigenvalues --- 0.35400 0.35409 0.35433 0.35485 0.35538 Eigenvalues --- 0.35564 0.35628 0.35802 0.35884 0.36043 Eigenvalues --- 0.36316 0.40822 0.41719 0.42429 0.42715 Eigenvalues --- 0.43003 0.44078 0.44938 0.45567 0.46109 Eigenvalues --- 0.46554 0.46783 0.47514 0.47639 0.47696 Eigenvalues --- 0.48797 0.48945 0.49617 0.51352 0.52107 Eigenvalues --- 0.53583 0.53997 0.56019 0.56698 0.60676 Eigenvalues --- 0.64824 0.66526 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.31212937D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78077 0.21923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 -0.00000 0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 0.00000 0.00000 -0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 -0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 -0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 -0.00000 0.00000 0.00000 2.55493 R15 2.19629 0.00000 -0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 -0.00000 0.00000 0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 -0.00000 0.00000 2.89037 R20 2.84238 -0.00000 -0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 0.00000 -0.00000 0.00000 0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 -0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 -0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 0.00000 -0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 -0.00000 0.00000 0.00000 2.59409 R33 2.77719 -0.00000 -0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 0.00000 -0.00000 0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 -0.00000 0.00000 0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 -0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 -0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 -0.00000 -0.00000 0.00000 -0.00000 2.09669 A4 1.91007 0.00000 -0.00000 0.00000 0.00000 1.91007 A5 2.27549 0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 -0.00000 0.00000 -0.00000 1.95741 A7 1.79221 0.00000 0.00000 -0.00000 0.00000 1.79221 A8 1.79021 -0.00000 -0.00000 0.00000 -0.00000 1.79021 A9 1.87352 -0.00000 -0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 -0.00000 0.00000 -0.00000 0.00000 1.90502 A11 1.93255 0.00000 -0.00000 0.00000 0.00000 1.93255 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90674 -0.00000 -0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 -0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 -0.00000 0.00000 -0.00000 1.93926 A16 1.96766 0.00000 0.00000 -0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 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1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 0.00000 -0.00000 0.00000 0.00000 2.11061 A38 2.18989 -0.00000 -0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 A41 2.15840 -0.00000 -0.00000 0.00000 -0.00000 2.15840 A42 2.13366 0.00000 -0.00000 0.00000 0.00000 2.13366 A43 2.05312 -0.00000 -0.00000 0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 -0.00000 0.00000 2.09637 A45 2.00019 -0.00000 0.00000 -0.00000 0.00000 2.00019 A46 2.07481 0.00000 0.00000 -0.00000 0.00000 2.07481 A47 2.20817 -0.00000 -0.00000 0.00000 -0.00000 2.20817 A48 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 -0.00000 -0.00000 0.00000 -0.00000 2.11134 A50 2.12265 0.00000 0.00000 -0.00000 0.00000 2.12265 A51 2.06781 0.00000 -0.00000 0.00000 0.00000 2.06781 A52 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A53 2.09289 -0.00000 -0.00000 0.00000 -0.00000 2.09289 A54 1.92836 -0.00000 0.00000 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2.07132 -0.00000 0.00000 -0.00000 0.00000 2.07132 A74 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 -0.00000 -0.00000 0.00000 -0.00000 2.09177 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A79 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A80 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09028 A81 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A82 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 0.00000 -0.00000 0.00000 -0.00000 2.09757 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D1 0.00643 -0.00000 -0.00000 0.00000 0.00000 0.00643 D2 3.12627 -0.00000 -0.00000 0.00000 0.00000 3.12627 D3 -0.00459 0.00000 0.00000 -0.00000 -0.00000 -0.00459 D4 3.13251 0.00000 -0.00000 -0.00000 -0.00000 3.13251 D5 -2.79521 -0.00000 0.00000 -0.00000 0.00000 -2.79521 D6 -0.71522 0.00000 0.00000 -0.00000 0.00000 -0.71522 D7 1.40802 0.00000 0.00000 -0.00000 0.00000 1.40802 D8 3.10170 0.00000 0.00000 0.00000 0.00000 3.10170 D9 0.00179 0.00000 -0.00000 0.00000 0.00000 0.00179 D10 -0.99481 0.00000 -0.00000 0.00000 0.00000 -0.99481 D11 1.08858 -0.00000 -0.00000 0.00000 0.00000 1.08858 D12 -3.13180 0.00000 -0.00000 0.00000 0.00000 -3.13180 D13 2.09518 0.00000 0.00000 -0.00000 -0.00000 2.09518 D14 -2.10462 -0.00000 0.00000 -0.00000 -0.00000 -2.10462 D15 -0.04182 0.00000 0.00000 -0.00000 -0.00000 -0.04182 D16 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D17 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D18 -3.10138 0.00000 -0.00000 0.00000 0.00000 -3.10138 D19 0.04695 0.00000 -0.00000 0.00000 -0.00000 0.04695 D20 -0.00632 0.00000 0.00000 -0.00000 -0.00000 -0.00632 D21 -3.12500 0.00000 0.00000 -0.00000 0.00000 -3.12500 D22 0.00270 0.00000 -0.00000 -0.00000 -0.00000 0.00270 D23 -3.13379 -0.00000 0.00000 0.00000 0.00000 -3.13379 D24 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D25 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D43 1.13923 0.00000 -0.00000 0.00000 -0.00000 1.13923 D44 -0.96147 -0.00000 -0.00000 0.00000 -0.00000 -0.96147 D45 -0.95496 -0.00000 -0.00000 0.00000 -0.00000 -0.95496 D46 -3.03926 -0.00000 -0.00000 0.00000 -0.00000 -3.03926 D47 1.14323 -0.00000 -0.00000 0.00000 -0.00000 1.14323 D48 -3.08486 -0.00000 -0.00000 -0.00000 -0.00000 -3.08486 D49 0.06345 -0.00000 -0.00000 -0.00000 -0.00000 0.06345 D50 1.13851 0.00000 -0.00000 -0.00000 -0.00000 1.13851 D51 -1.99636 0.00000 -0.00000 -0.00000 -0.00000 -1.99636 D52 -0.97386 -0.00000 -0.00000 -0.00000 -0.00000 -0.97386 D53 2.17445 -0.00000 -0.00000 -0.00000 -0.00000 2.17445 D54 1.12449 0.00000 0.00000 -0.00000 -0.00000 1.12449 D55 -0.97662 0.00000 0.00000 -0.00000 -0.00000 -0.97662 D56 -3.06792 0.00000 0.00000 -0.00000 -0.00000 -3.06792 D57 -1.06613 -0.00000 0.00000 -0.00000 -0.00000 -1.06613 D58 3.11594 -0.00000 0.00000 -0.00000 -0.00000 3.11594 D59 1.02464 -0.00000 0.00000 -0.00000 -0.00000 1.02464 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00223 D80 -3.13916 0.00000 -0.00000 0.00000 0.00000 -3.13916 D81 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D82 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00866 -0.00000 0.00000 -0.00000 -0.00000 -0.00866 D85 0.00218 -0.00000 -0.00000 0.00000 0.00000 0.00218 D86 -3.13445 0.00000 0.00000 0.00000 0.00000 -3.13445 D87 3.13821 -0.00000 -0.00000 0.00000 -0.00000 3.13821 D88 0.00158 0.00000 0.00000 -0.00000 0.00000 0.00158 D89 -3.03702 0.00000 0.00001 0.00000 0.00001 -3.03701 D90 0.10537 0.00000 0.00001 0.00000 0.00001 0.10537 D91 0.11035 0.00000 0.00001 0.00000 0.00001 0.11036 D92 -3.03045 0.00000 0.00001 0.00000 0.00001 -3.03044 D93 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 D96 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00259 -0.00000 -0.00000 0.00000 -0.00000 -0.00259 D99 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D100 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D101 -3.13586 -0.00000 0.00000 -0.00000 0.00000 -3.13586 D102 0.01416 0.00000 0.00000 -0.00000 0.00000 0.01416 D103 0.00494 -0.00000 0.00000 -0.00000 0.00000 0.00494 D104 -3.12822 0.00000 0.00000 0.00000 0.00000 -3.12822 D105 3.13675 -0.00000 -0.00000 0.00000 -0.00000 3.13674 D106 -0.00285 0.00000 -0.00000 0.00000 -0.00000 -0.00285 D107 -0.00408 -0.00000 -0.00000 0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 -0.00000 -0.00000 -0.00000 3.13952 D109 -0.00244 0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D111 3.13084 -0.00000 -0.00000 -0.00000 -0.00000 3.13084 D112 -0.00680 -0.00000 -0.00000 0.00000 -0.00000 -0.00680 D113 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D118 -3.14094 -0.00000 -0.00000 0.00000 0.00000 -3.14094 D119 3.13668 -0.00000 -0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 -0.00000 0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.430140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722663 2.571859 2 9 0 -3.563212 -1.079034 1.751150 3 9 0 -7.003420 -1.085905 -1.415171 4 8 0 -0.861048 0.261823 -1.267191 5 7 0 -2.107422 2.032401 0.712559 6 7 0 1.542998 -1.031351 0.240430 7 7 0 -1.803217 2.730188 -0.401216 8 7 0 -3.486655 3.731690 0.713680 9 7 0 8.625024 0.979080 -1.666841 10 6 0 -1.548491 -0.219667 -0.143561 11 6 0 -0.888589 -1.574665 0.260128 12 6 0 -1.410701 0.799487 1.010322 13 6 0 -3.027494 -0.455813 -0.472251 14 6 0 -0.801806 -2.523283 -0.936540 15 6 0 0.472857 -1.397994 0.874656 16 6 0 -3.961874 -0.871111 0.476147 17 6 0 -3.506022 -0.266417 -1.770076 18 6 0 2.642430 -0.977842 1.065741 19 6 0 -5.299027 -1.089463 0.191712 20 6 0 -4.839470 -0.473298 -2.106983 21 6 0 -3.113895 2.640289 1.359478 22 6 0 2.393892 -1.320050 2.371695 23 6 0 -5.716080 -0.881635 -1.114396 24 6 0 3.935413 -0.568209 0.499879 25 6 0 -2.660010 3.737380 -0.356160 26 6 0 5.118497 -0.610046 1.251143 27 6 0 3.993895 -0.121249 -0.827464 28 6 0 6.324518 -0.212809 0.699309 29 6 0 5.195579 0.277610 -1.389820 30 6 0 6.370479 0.235308 -0.628201 31 6 0 7.613581 0.645422 -1.201626 32 1 0 -1.537099 -2.017813 1.022845 33 1 0 -0.349857 1.024248 1.148836 34 1 0 -1.820091 0.405593 1.940713 35 1 0 -0.139139 -2.106837 -1.696453 36 1 0 -1.790168 -2.680220 -1.376172 37 1 0 -0.406785 -3.491965 -0.619598 38 1 0 -1.040630 1.219530 -1.328215 39 1 0 -2.795521 0.044828 -2.527637 40 1 0 -5.988119 -1.410002 0.963776 41 1 0 -5.199830 -0.323434 -3.118370 42 1 0 -3.530531 2.262028 2.282764 43 1 0 3.076462 -1.352368 3.208769 44 1 0 -2.679235 4.499906 -1.122569 45 1 0 5.104007 -0.963534 2.277045 46 1 0 3.078102 -0.091510 -1.407360 47 1 0 7.235373 -0.249736 1.287321 48 1 0 5.231983 0.623927 -2.417310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609347 4.267314 6.290231 0.000000 5 N 5.067190 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325217 8.705472 3.118438 4.789055 7 N 5.928315 4.715977 6.529378 2.780364 1.349053 8 N 7.147299 4.921918 6.333156 4.780967 2.188577 9 N 9.349272 12.824649 15.766286 9.521541 11.043388 10 C 3.857280 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102000 6.358983 2.388754 3.834211 12 C 3.665179 2.951436 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416697 2.905430 14 C 3.915741 4.115203 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246463 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960373 4.387904 5.634483 19 C 6.523758 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947499 3.766784 6.059010 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132099 5.852647 23 C 7.483444 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619449 11.117261 5.178564 6.582116 25 C 7.068146 5.334264 6.576533 4.018176 2.086736 26 C 4.704933 8.708734 12.420811 6.546535 7.712750 27 C 4.969414 8.042168 11.055175 4.889844 6.651011 28 C 6.078748 9.981178 13.522841 7.464901 8.725752 29 C 6.287353 9.403329 12.274990 6.057888 7.799558 30 C 6.764199 10.298885 13.462024 7.259751 8.769377 31 C 8.189405 11.688171 14.720727 8.483560 10.004285 32 H 2.771392 2.348802 6.057478 3.301219 4.101924 33 H 3.280633 3.887445 7.436180 2.584530 2.072618 34 H 3.389965 2.297504 6.352434 3.351280 2.058501 35 H 4.375202 4.966551 6.945486 2.513159 5.177912 36 H 4.787011 3.935432 5.451730 3.087192 5.164518 37 H 3.825626 4.626631 7.066658 3.836229 5.931731 38 H 5.200448 4.596663 6.393548 0.976308 2.442041 39 H 6.453105 4.490037 4.496949 2.319051 3.863003 40 H 6.926579 2.570928 2.606772 5.836015 5.193560 41 H 8.345135 5.192463 2.595223 4.753359 5.457927 42 H 5.849394 3.383250 6.078186 4.871257 2.131552 43 H 2.448005 6.803281 11.093054 6.176068 6.675356 44 H 8.004603 6.337528 7.070041 4.613900 3.127819 45 H 4.437426 8.683927 12.658484 7.045919 7.964166 46 H 4.894124 7.420138 10.130448 3.957448 5.991220 47 H 6.781159 10.840310 14.517089 8.505249 9.634642 48 H 7.110464 9.880871 12.394874 6.211193 8.102268 6 7 8 9 10 6 N 0.000000 7 N 5.075238 0.000000 8 N 6.943194 2.253878 0.000000 9 N 7.604908 10.649714 12.646601 0.000000 10 C 3.219252 2.972023 4.483812 10.356534 0.000000 11 C 2.491624 4.450357 5.925627 10.037114 1.560273 12 C 3.559359 2.423658 3.604913 10.388226 1.545674 13 C 4.661390 3.413870 4.376351 11.801151 1.533380 14 C 3.018149 5.374789 7.004023 10.082907 2.548136 15 C 1.296870 4.883672 6.482076 8.863832 2.551679 16 C 5.512246 4.289397 4.633361 12.901380 2.575429 17 C 5.488156 3.708499 4.706833 12.195253 2.545518 18 C 1.375774 5.972037 7.737527 6.862069 4.427308 19 C 6.842445 5.211716 5.176935 14.199024 3.864644 20 C 6.823318 4.731892 5.241009 13.549751 3.840560 21 C 6.034887 2.196816 1.321802 12.236031 3.590121 22 C 2.312933 6.458265 7.927794 7.773209 4.804137 23 C 7.385945 5.372559 5.440126 14.471860 4.330072 24 C 2.450605 6.680065 8.580322 5.392702 5.532513 25 C 6.384512 1.323087 1.352011 11.690941 4.115689 26 C 3.739417 7.861144 9.653403 4.830702 6.822487 27 C 2.824107 6.474480 8.554467 4.833491 5.585289 28 C 4.872732 8.713923 10.574422 3.508789 7.918001 29 C 4.208615 7.481685 9.577921 3.511396 6.876258 30 C 5.065917 8.548991 10.544592 2.591321 7.946821 31 C 6.460888 9.677964 11.679414 1.162226 9.263447 32 H 3.327503 4.964099 6.078909 10.930898 2.143352 33 H 2.938297 2.724913 4.166426 9.406305 2.157392 34 H 4.033130 3.299797 3.917393 11.065431 2.192924 35 H 2.781685 5.276704 7.148637 9.291626 2.821198 36 H 4.054894 5.497565 6.954002 11.043152 2.762618 37 H 3.255137 6.380666 7.965201 10.132154 3.498290 38 H 3.768586 1.929496 4.057503 9.674572 1.931998 39 H 5.257671 3.566159 4.957494 11.490982 2.703490 40 H 7.575245 6.042995 5.723362 15.039010 4.727938 41 H 7.566268 5.314557 5.836403 13.961736 4.710895 42 H 6.384212 3.225917 2.150316 12.845344 3.996792 43 H 3.356427 7.315089 8.668773 7.745565 5.823342 44 H 7.090827 2.102299 2.147998 11.852373 4.950901 45 H 4.102826 8.278068 9.914066 5.632544 7.118173 46 H 2.440299 5.727267 7.887440 5.655249 4.797810 47 H 5.840380 9.665776 11.451756 3.488294 8.899697 48 H 4.838609 7.615446 9.771180 3.493145 7.201140 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835542 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853224 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422875 22 C 3.911294 4.562970 6.182747 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541848 7.031340 5.322298 3.580265 25 C 5.633433 3.472645 4.210866 6.556345 6.140182 26 C 6.164227 6.683952 8.327728 6.595182 4.727006 27 C 5.209023 5.782289 7.038325 5.364737 4.114000 28 C 7.353669 7.807374 9.428241 7.668036 5.973052 29 C 6.570414 7.048118 8.306550 6.634688 5.499054 30 C 7.533870 7.971814 9.424642 7.690680 6.301444 31 C 8.907997 9.292692 10.722742 8.996094 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105964 35 H 2.161734 4.170158 3.545017 1.090882 2.736347 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770822 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902540 6.380365 5.604074 43 H 4.946264 5.440430 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352373 6.866895 8.598704 6.902069 4.858292 46 H 4.551363 5.175753 6.187524 4.603138 3.701594 47 H 8.295139 8.713909 10.414654 8.643542 6.871711 48 H 7.033056 7.476947 8.553833 6.964497 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289150 6.805324 4.477670 4.968741 22 C 6.647586 7.285148 1.372732 7.999156 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785802 1.469627 9.254272 9.154415 25 C 4.860636 4.329582 7.236781 5.528380 5.054230 26 C 9.117122 9.144844 2.510091 10.482225 10.509844 27 C 8.096663 7.560313 2.478797 9.398646 8.932494 28 C 10.309850 10.136086 3.778534 11.667603 11.514241 29 C 9.415961 8.726878 3.758258 10.700788 10.088627 30 C 10.449941 9.954942 4.270775 11.773047 11.329249 31 C 11.794319 11.171399 5.699850 13.102926 12.535936 32 H 2.737396 3.839851 4.307185 3.962918 4.804894 33 H 4.134195 4.488568 3.601257 5.466090 5.744530 34 H 2.891740 4.130849 4.753269 4.170994 5.125713 35 H 4.567331 3.837769 4.079396 5.587903 4.993005 36 H 3.379388 2.987601 5.339378 4.159430 3.834427 37 H 4.550625 4.618769 4.296381 5.510378 5.565371 38 H 4.019972 2.912291 4.911660 5.076965 4.231234 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642319 4.776939 7.076959 4.328115 5.335280 43 H 7.565514 8.324499 2.218383 8.906209 9.575592 44 H 5.748816 4.880643 7.944467 6.311235 5.510758 45 H 9.243482 9.539274 2.743505 10.610729 10.878086 46 H 7.329164 6.596427 2.663010 8.586573 7.957587 47 H 11.243774 11.168058 4.655573 12.610182 12.544845 48 H 9.753678 8.807063 4.626348 10.983846 10.135797 21 22 23 24 25 21 C 0.000000 22 C 6.858905 0.000000 23 C 5.029450 8.838364 0.000000 24 C 7.792696 2.538749 9.790579 0.000000 25 C 2.086392 7.652497 5.590151 7.922784 0.000000 26 C 8.851480 3.030383 11.093133 1.402083 9.054762 27 C 7.932811 3.772499 9.743928 1.401797 7.706205 28 C 9.882288 4.412785 12.194788 2.423614 9.871157 29 C 9.065773 4.954892 10.976521 2.423714 8.645735 30 C 9.984395 5.218406 12.147792 2.801384 9.689595 31 C 11.207921 6.623961 13.417130 4.230478 10.762049 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810416 6.127884 4.617423 3.868192 34 H 2.646815 4.573974 5.115601 6.012496 4.133025 35 H 6.381465 4.856450 5.739528 4.877830 6.504310 36 H 6.127304 5.779526 4.326225 6.384546 6.556115 37 H 6.989258 4.637762 5.936940 5.353154 7.576929 38 H 3.679766 5.651083 5.130346 5.594545 3.147515 39 H 4.684809 7.266110 3.374203 7.405886 4.285862 40 H 4.982229 8.499908 2.161475 9.969970 6.270095 41 H 5.760720 9.423304 2.143365 9.828749 5.529077 42 H 1.081261 6.923725 5.118588 8.181029 3.146171 43 H 7.594847 1.080574 9.809187 2.948014 8.457031 44 H 3.131719 8.474573 6.179279 8.489505 1.081295 45 H 9.020165 2.735102 11.339438 2.163379 9.450520 46 H 7.311563 4.032208 8.834465 2.144710 6.977919 47 H 10.745455 5.075567 13.187407 3.407525 10.794292 48 H 9.379954 5.896471 11.127641 3.407679 8.730721 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806680 6.132902 8.072653 7.511249 8.386435 33 H 5.708264 4.907760 6.802915 6.144436 6.995942 34 H 7.046350 6.460867 8.261849 7.767139 8.585671 35 H 6.210591 4.666869 7.148837 5.851395 7.000138 36 H 7.675810 6.348606 8.731773 7.586145 8.698041 37 H 6.506449 5.547154 7.602816 6.796279 7.734594 38 H 6.923531 5.234012 7.772248 6.307242 7.508878 39 H 8.794301 7.001024 9.677534 8.075054 9.362676 40 H 11.139096 10.223015 12.373530 11.552599 12.568866 41 H 11.209044 9.477009 12.140737 10.555267 11.848425 42 H 9.171627 8.483544 10.283682 9.673199 10.517191 43 H 2.924594 4.318393 4.259794 5.319258 5.300340 44 H 9.620331 8.122366 10.324558 8.939346 10.016413 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311710 3.267958 0.000000 34 H 9.946154 2.606811 1.780840 0.000000 35 H 8.241629 3.058889 4.236009 4.729364 0.000000 36 H 9.976014 2.501621 4.708848 4.530437 1.776864 37 H 9.043395 2.479587 4.850441 4.872739 1.774776 38 H 8.674157 4.031669 2.578970 3.457737 3.465978 39 H 10.510397 4.294652 4.522940 4.587784 3.518082 40 H 13.925516 4.492717 6.144089 4.650081 6.463201 41 H 12.992155 5.782403 6.599055 6.127677 5.550943 42 H 11.787520 4.886533 3.596467 2.547343 6.813420 43 H 6.635375 5.148400 4.650945 5.354869 5.913587 44 H 10.991150 6.956144 4.760829 5.185097 7.101443 45 H 4.581250 6.840234 5.913439 7.066170 6.677305 46 H 4.599561 5.560271 4.419271 5.953906 3.807330 47 H 2.671930 8.952782 7.692719 9.102627 8.169159 48 H 2.674015 8.039523 6.635857 8.292876 6.068415 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971418 4.806462 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971077 6.163841 6.053538 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390813 7.161699 4.508390 5.347539 4.611213 43 H 6.816814 5.600650 6.644496 8.326986 9.338627 44 H 7.239404 8.323882 3.672627 4.672843 7.087212 45 H 7.988908 6.719548 7.451189 9.300769 11.178518 46 H 5.513841 4.932352 4.323083 5.981059 9.463460 47 H 9.719148 8.517686 8.802954 10.735899 13.278240 48 H 7.830196 7.208886 6.394259 8.049122 11.893667 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468448 7.587733 0.000000 44 H 5.796657 4.162824 9.281038 0.000000 45 H 11.648574 9.217349 2.265003 10.098783 0.000000 46 H 8.456093 7.926550 4.785228 7.369474 4.294129 47 H 13.192795 11.099755 4.712144 11.254605 2.455969 48 H 10.498177 10.077486 6.340724 8.904322 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187628276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3513 805. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2431 766. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000001225 -0.000000865 2 9 0.000000143 -0.000001097 -0.000000322 3 9 0.000000004 0.000000296 -0.000000157 4 8 -0.000000126 0.000000656 0.000000225 5 7 0.000000114 -0.000000381 0.000000759 6 7 -0.000000029 -0.000000070 -0.000000418 7 7 -0.000000371 0.000000083 0.000001926 8 7 -0.000000323 -0.000000145 0.000002049 9 7 -0.000000104 0.000001335 0.000000111 10 6 0.000000065 0.000000017 0.000000056 11 6 0.000000165 -0.000000205 -0.000000625 12 6 -0.000000048 -0.000000459 0.000000561 13 6 0.000000013 0.000000043 -0.000000081 14 6 0.000000110 0.000000409 -0.000001187 15 6 0.000000177 -0.000000413 -0.000000767 16 6 0.000000065 -0.000000484 -0.000000164 17 6 -0.000000100 0.000000680 0.000000043 18 6 0.000000126 -0.000000332 -0.000000676 19 6 0.000000035 -0.000000416 -0.000000270 20 6 -0.000000084 0.000000763 0.000000065 21 6 0.000000075 -0.000001234 0.000001577 22 6 0.000000229 -0.000001083 -0.000000743 23 6 0.000000011 0.000000233 -0.000000154 24 6 -0.000000028 -0.000000011 -0.000000503 25 6 -0.000000075 -0.000000255 0.000001836 26 6 0.000000111 -0.000000315 -0.000000481 27 6 0.000000022 0.000000637 -0.000000227 28 6 0.000000104 0.000000090 -0.000000498 29 6 -0.000000016 0.000000947 0.000000030 30 6 -0.000000006 0.000000706 -0.000000206 31 6 -0.000000329 0.000000961 0.000000125 32 1 0.000000158 -0.000000607 -0.000000906 33 1 -0.000000081 -0.000000632 0.000000577 34 1 0.000000077 -0.000001095 0.000000330 35 1 0.000000027 0.000000827 -0.000000993 36 1 0.000000081 0.000000575 -0.000001216 37 1 0.000000161 0.000000287 -0.000001690 38 1 -0.000000120 0.000000519 0.000000698 39 1 -0.000000136 0.000001092 0.000000224 40 1 0.000000124 -0.000000840 -0.000000366 41 1 -0.000000127 0.000001253 0.000000150 42 1 -0.000000110 -0.000001365 0.000001462 43 1 0.000000265 -0.000001444 -0.000000726 44 1 -0.000000356 0.000000441 0.000002444 45 1 0.000000152 -0.000000846 -0.000000630 46 1 -0.000000036 0.000000856 -0.000000124 47 1 0.000000038 -0.000000222 -0.000000404 48 1 -0.000000167 0.000001471 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000052 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 DE= -1.50D-11 DEPred=-1.43D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00125 0.00221 0.00302 0.00328 0.00525 Eigenvalues --- 0.00661 0.00980 0.01259 0.01408 0.01502 Eigenvalues --- 0.01800 0.01888 0.01982 0.02056 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02175 0.02182 Eigenvalues --- 0.02186 0.02202 0.02211 0.02221 0.02240 Eigenvalues --- 0.02249 0.02269 0.02278 0.02299 0.02427 Eigenvalues --- 0.02448 0.02497 0.02520 0.02897 0.03903 Eigenvalues --- 0.04846 0.04894 0.05440 0.05554 0.05632 Eigenvalues --- 0.05702 0.05858 0.06066 0.06563 0.06597 Eigenvalues --- 0.07390 0.08143 0.08376 0.09309 0.13022 Eigenvalues --- 0.14447 0.15040 0.15831 0.15963 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16010 0.16014 Eigenvalues --- 0.16028 0.16092 0.16147 0.16859 0.17335 Eigenvalues --- 0.18486 0.19113 0.19900 0.21874 0.22086 Eigenvalues --- 0.22515 0.22765 0.23202 0.23768 0.24065 Eigenvalues --- 0.24339 0.24700 0.24807 0.24859 0.25009 Eigenvalues --- 0.25087 0.25572 0.25848 0.26399 0.26770 Eigenvalues --- 0.27655 0.28778 0.29358 0.30929 0.31363 Eigenvalues --- 0.32089 0.33054 0.33710 0.34438 0.34499 Eigenvalues --- 0.34535 0.34540 0.34781 0.35065 0.35207 Eigenvalues --- 0.35404 0.35412 0.35430 0.35485 0.35542 Eigenvalues --- 0.35569 0.35629 0.35789 0.35892 0.36053 Eigenvalues --- 0.36321 0.40823 0.41705 0.42438 0.42640 Eigenvalues --- 0.43014 0.43991 0.44957 0.45571 0.46289 Eigenvalues --- 0.46571 0.46781 0.47557 0.47644 0.47700 Eigenvalues --- 0.48811 0.48928 0.49660 0.51409 0.52010 Eigenvalues --- 0.53569 0.53924 0.56030 0.56650 0.60686 Eigenvalues --- 0.64841 0.66547 1.26566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.34322503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25460055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 -0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96766 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A17 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 0.00000 0.00000 -0.00000 -0.00000 1.94468 A22 1.89453 -0.00000 0.00000 0.00000 0.00000 1.89453 A23 1.87827 0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94487 -0.00000 0.00000 0.00000 0.00000 1.94487 A26 1.90771 -0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 -0.00000 0.00000 -0.00000 -0.00000 2.02963 A30 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A31 1.93095 0.00000 0.00000 0.00000 0.00000 1.93095 A32 1.92120 0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 0.00000 -0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 -0.00000 0.00000 0.00000 0.00000 2.18989 A39 2.08238 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10819 A59 2.25243 0.00000 0.00000 0.00000 0.00000 2.25243 A60 2.06952 -0.00000 0.00000 0.00000 0.00000 2.06953 A61 2.08599 -0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 0.00000 0.00000 -0.00000 -0.00000 2.12767 A63 2.12675 -0.00000 0.00000 0.00000 0.00000 2.12675 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07336 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A66 2.00389 0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15671 -0.00000 0.00000 -0.00000 -0.00000 2.15671 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A71 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A72 2.10870 -0.00000 0.00000 0.00000 0.00000 2.10870 A73 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A74 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 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0.00000 -3.14093 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13669 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00326 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.766449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722639 2.571856 2 9 0 -3.563219 -1.079068 1.751132 3 9 0 -7.003408 -1.085908 -1.415209 4 8 0 -0.861045 0.261856 -1.267170 5 7 0 -2.107439 2.032398 0.712598 6 7 0 1.543002 -1.031348 0.240423 7 7 0 -1.803232 2.730203 -0.401165 8 7 0 -3.486686 3.731677 0.713735 9 7 0 8.625042 0.979011 -1.666871 10 6 0 -1.548493 -0.219655 -0.143552 11 6 0 -0.888586 -1.574655 0.260120 12 6 0 -1.410714 0.799483 1.010347 13 6 0 -3.027493 -0.455805 -0.472254 14 6 0 -0.801799 -2.523259 -0.936558 15 6 0 0.472859 -1.397986 0.874649 16 6 0 -3.961875 -0.871126 0.476130 17 6 0 -3.506014 -0.266388 -1.770079 18 6 0 2.642432 -0.977831 1.065736 19 6 0 -5.299024 -1.089483 0.191684 20 6 0 -4.839459 -0.473273 -2.106996 21 6 0 -3.113922 2.640268 1.359518 22 6 0 2.393890 -1.320028 2.371692 23 6 0 -5.716072 -0.881634 -1.114423 24 6 0 3.935417 -0.568208 0.499873 25 6 0 -2.660034 3.737387 -0.356100 26 6 0 5.118484 -0.609938 1.251171 27 6 0 3.993921 -0.121368 -0.827510 28 6 0 6.324507 -0.212718 0.699331 29 6 0 5.195608 0.277472 -1.389873 30 6 0 6.370490 0.235274 -0.628220 31 6 0 7.613596 0.645369 -1.201651 32 1 0 -1.537094 -2.017814 1.022832 33 1 0 -0.349872 1.024246 1.148870 34 1 0 -1.820107 0.405574 1.940730 35 1 0 -0.139141 -2.106799 -1.696471 36 1 0 -1.790162 -2.680203 -1.376186 37 1 0 -0.406765 -3.491940 -0.619629 38 1 0 -1.040634 1.219562 -1.328183 39 1 0 -2.795513 0.044876 -2.527630 40 1 0 -5.988119 -1.410040 0.963738 41 1 0 -5.199814 -0.323393 -3.118383 42 1 0 -3.530560 2.261988 2.282797 43 1 0 3.076459 -1.352348 3.208768 44 1 0 -2.679259 4.499925 -1.122498 45 1 0 5.103977 -0.963322 2.277109 46 1 0 3.078143 -0.091708 -1.407431 47 1 0 7.235348 -0.249561 1.287372 48 1 0 5.232030 0.623694 -2.417394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734565 4.675539 0.000000 4 O 4.609330 4.267314 6.290231 0.000000 5 N 5.067163 3.588742 6.182387 2.933904 0.000000 6 N 2.560304 5.325224 8.705471 3.118438 4.789071 7 N 5.928287 4.715981 6.529381 2.780363 1.349052 8 N 7.147273 4.921922 6.333155 4.780965 2.188578 9 N 9.349274 12.824669 15.766283 9.521550 11.043443 10 C 3.857268 2.896125 5.667769 1.402481 2.473288 11 C 2.832783 3.101997 6.358982 2.388754 3.834210 12 C 3.665155 2.951439 6.380928 2.403801 1.447121 13 C 5.008008 2.370423 4.134501 2.416697 2.905430 14 C 3.915752 4.115192 6.383968 2.805295 5.017810 15 C 1.748806 4.142446 7.825306 3.020225 4.295548 16 C 5.219490 1.351960 3.588066 3.733348 3.453303 17 C 6.246458 3.614228 3.609614 2.743687 3.661162 18 C 2.536727 6.244207 9.960372 4.387896 5.634488 19 C 6.523759 2.333454 2.342443 4.863130 4.494853 20 C 7.389497 4.108641 2.352991 4.132009 4.657514 21 C 5.947474 3.766788 6.059010 4.199022 1.342021 22 C 1.712039 5.994189 10.134330 5.132083 5.852633 23 C 7.483445 3.589591 1.337697 4.990209 4.985160 24 C 3.977950 7.619460 11.117259 5.178561 6.582136 25 C 7.068118 5.334268 6.576533 4.018174 2.086736 26 C 4.704933 8.708732 12.420805 6.546513 7.712714 27 C 4.969417 8.042198 11.055179 4.889873 6.651108 28 C 6.078749 9.981181 13.522835 7.464885 8.725734 29 C 6.287356 9.403359 12.274993 6.057916 7.799656 30 C 6.764201 10.298902 13.462022 7.259757 8.769420 31 C 8.189407 11.688190 14.720725 8.483567 10.004334 32 H 2.771395 2.348796 6.057481 3.301219 4.101920 33 H 3.280600 3.887448 7.436181 2.584528 2.072618 34 H 3.389946 2.297509 6.352437 3.351280 2.058500 35 H 4.375216 4.966539 6.945465 2.513159 5.177910 36 H 4.787018 3.935414 5.451719 3.087208 5.164522 37 H 3.825643 4.626625 7.066657 3.836230 5.931731 38 H 5.200427 4.596664 6.393547 0.976307 2.442040 39 H 6.453099 4.490037 4.496948 2.319053 3.863000 40 H 6.926583 2.570929 2.606772 5.836016 5.193566 41 H 8.345132 5.192462 2.595223 4.753359 5.457925 42 H 5.849370 3.383251 6.078184 4.871253 2.131551 43 H 2.448003 6.803286 11.093055 6.176051 6.675340 44 H 8.004574 6.337531 7.070041 4.613899 3.127818 45 H 4.437426 8.683913 12.658476 7.045883 7.964079 46 H 4.894127 7.420181 10.130457 3.957510 5.991377 47 H 6.781159 10.840304 14.517079 8.505223 9.634592 48 H 7.110467 9.880911 12.394880 6.211240 8.102413 6 7 8 9 10 6 N 0.000000 7 N 5.075252 0.000000 8 N 6.943212 2.253878 0.000000 9 N 7.604907 10.649769 12.646675 0.000000 10 C 3.219258 2.972023 4.483810 10.356549 0.000000 11 C 2.491624 4.450357 5.925626 10.037112 1.560274 12 C 3.559377 2.423658 3.604913 10.388269 1.545674 13 C 4.661392 3.413871 4.376349 11.801159 1.533379 14 C 3.018141 5.374791 7.004021 10.082886 2.548137 15 C 1.296869 4.883670 6.482077 8.863832 2.551678 16 C 5.512249 4.289401 4.633363 12.901393 2.575429 17 C 5.488155 3.708497 4.706827 12.195253 2.545518 18 C 1.375774 5.972039 7.737535 6.862069 4.427309 19 C 6.842447 5.211721 5.176938 14.199032 3.864644 20 C 6.823315 4.731892 5.241004 13.549746 3.840559 21 C 6.034905 2.196816 1.321802 12.236097 3.590118 22 C 2.312932 6.458246 7.927781 7.773212 4.804129 23 C 7.385945 5.372562 5.440125 14.471861 4.330072 24 C 2.450605 6.680081 8.580347 5.392703 5.532518 25 C 6.384527 1.323087 1.352011 11.691009 4.115687 26 C 3.739421 7.861101 9.653362 4.830702 6.822474 27 C 2.824102 6.474582 8.554582 4.833491 5.585321 28 C 4.872735 8.713898 10.574401 3.508788 7.917994 29 C 4.208611 7.481791 9.578044 3.511396 6.876289 30 C 5.065917 8.549033 10.544647 2.591321 7.946833 31 C 6.460888 9.678014 11.679480 1.162227 9.263461 32 H 3.327502 4.964097 6.078905 10.930895 2.143352 33 H 2.938318 2.724913 4.166428 9.406355 2.157391 34 H 4.033149 3.299796 3.917392 11.065476 2.192925 35 H 2.781683 5.276704 7.148632 9.291609 2.821195 36 H 4.054889 5.497575 6.954004 11.043134 2.762623 37 H 3.255118 6.380667 7.965200 10.132110 3.498291 38 H 3.768593 1.929496 4.057501 9.674599 1.931998 39 H 5.257669 3.566155 4.957486 11.490978 2.703491 40 H 7.575248 6.043000 5.723366 15.039021 4.727938 41 H 7.566264 5.314555 5.836397 13.961726 4.710894 42 H 6.384230 3.225916 2.150317 12.845410 3.996788 43 H 3.356427 7.315068 8.668758 7.745571 5.823334 44 H 7.090841 2.102299 2.147998 11.852442 4.950899 45 H 4.102836 8.277972 9.913962 5.632542 7.118146 46 H 2.440288 5.727441 7.887622 5.655249 4.797866 47 H 5.840385 9.665717 11.451695 3.488293 8.899680 48 H 4.838603 7.615607 9.771362 3.493146 7.201186 11 12 13 14 15 11 C 0.000000 12 C 2.544011 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073053 0.000000 15 C 1.504125 2.897435 3.867081 2.484243 0.000000 16 C 3.160177 3.095923 1.394631 3.835533 4.483666 17 C 3.561488 3.641034 1.396141 3.619531 4.909840 18 C 3.670601 4.426049 5.897964 4.273203 2.218128 19 C 4.437572 4.399699 2.449942 4.853213 5.820331 20 C 4.735576 4.805624 2.440473 4.677079 6.161658 21 C 4.891460 2.532060 3.598406 6.105726 5.422877 22 C 3.911294 4.562960 6.182742 4.754442 2.436714 23 C 5.066978 5.086935 2.796815 5.184269 6.521188 24 C 4.933703 5.541867 7.031343 5.322291 3.580265 25 C 5.633431 3.472644 4.210864 6.556345 6.140181 26 C 6.164232 6.683928 8.327718 6.595204 4.727009 27 C 5.209017 5.782367 7.038346 5.364691 4.113997 28 C 7.353672 7.807364 9.428234 7.668049 5.973054 29 C 6.570408 7.048194 8.306570 6.634643 5.499052 30 C 7.533869 7.971849 9.424648 7.690664 6.301444 31 C 8.907995 9.292731 10.722750 8.996074 7.712097 32 H 1.094844 2.820157 2.626108 2.152985 2.108568 33 H 2.798995 1.093204 3.462404 4.139811 2.572798 34 H 2.759256 1.090128 2.832357 4.230107 3.105971 35 H 2.161734 4.170160 3.545005 1.090882 2.736351 36 H 2.170846 4.236476 2.701116 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093087 2.718686 38 H 3.217682 2.404609 2.736252 3.770826 3.740947 39 H 3.745771 3.873549 2.128161 3.619630 4.933519 40 H 5.150478 5.082991 3.426069 5.634563 6.461604 41 H 5.618419 5.715290 3.426151 5.379806 7.019849 42 H 5.078492 2.872594 3.902535 6.380359 5.604075 43 H 4.946263 5.440418 7.184144 5.796175 3.496988 44 H 6.482181 4.455503 5.010324 7.272176 6.979241 45 H 6.352384 6.866831 8.598684 6.902120 4.858300 46 H 4.551351 5.175878 6.187561 4.603055 3.701588 47 H 8.295144 8.713876 10.414639 8.643570 6.871715 48 H 7.033047 7.477055 8.553864 6.964430 6.129799 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631432 6.808186 0.000000 19 C 1.384398 2.782244 7.990192 0.000000 20 C 2.756989 1.390824 8.142451 2.423808 0.000000 21 C 3.718775 4.289145 6.805334 4.477672 4.968736 22 C 6.647587 7.285142 1.372732 7.999157 8.549677 23 C 2.367948 2.385953 8.638689 1.386738 1.385789 24 C 7.903135 7.785800 1.469627 9.254276 9.154411 25 C 4.860637 4.329576 7.236784 5.528382 5.054225 26 C 9.117117 9.144832 2.510092 10.482221 10.509833 27 C 8.096685 7.560324 2.478797 9.398662 8.932499 28 C 10.309848 10.136075 3.778535 11.667601 11.514231 29 C 9.415983 8.726888 3.758258 10.700804 10.088630 30 C 10.449951 9.954941 4.270776 11.773054 11.329244 31 C 11.794330 11.171398 5.699850 13.102933 12.535932 32 H 2.737396 3.839855 4.307186 3.962919 4.804898 33 H 4.134196 4.488566 3.601265 5.466092 5.744530 34 H 2.891744 4.130850 4.753281 4.170998 5.125715 35 H 4.567316 3.837755 4.079401 5.587885 4.992987 36 H 3.379374 2.987608 5.339378 4.159414 3.834428 37 H 4.550622 4.618773 4.296372 5.510375 5.565374 38 H 4.019972 2.912288 4.911656 5.076965 4.231231 39 H 3.349931 1.084243 6.597686 3.866395 2.150146 40 H 2.152640 3.865558 8.641969 1.083364 3.409746 41 H 3.840968 2.165671 8.912686 3.399011 1.084077 42 H 3.642318 4.776933 7.076970 4.328115 5.335275 43 H 7.565515 8.324492 2.218383 8.906212 9.575587 44 H 5.748818 4.880638 7.944469 6.311238 5.510754 45 H 9.243468 9.539256 2.743508 10.610719 10.878072 46 H 7.329198 6.596450 2.663008 8.586597 7.957600 47 H 11.243765 11.168041 4.655574 12.610174 12.544829 48 H 9.753709 8.807081 4.626348 10.983868 10.135806 21 22 23 24 25 21 C 0.000000 22 C 6.858894 0.000000 23 C 5.029450 8.838364 0.000000 24 C 7.792721 2.538749 9.790579 0.000000 25 C 2.086392 7.652479 5.590151 7.922803 0.000000 26 C 8.851446 3.030381 11.093127 1.402083 9.054717 27 C 7.932917 3.772503 9.743937 1.401797 7.706318 28 C 9.882273 4.412785 12.194782 2.423614 9.871132 29 C 9.065884 4.954896 10.976528 2.423714 8.645855 30 C 9.984447 5.218408 12.147793 2.801384 9.689644 31 C 11.207981 6.623963 13.417131 4.230478 10.762109 32 H 4.929246 4.214139 4.829350 5.685352 6.023685 33 H 3.208719 3.810399 6.127885 4.617446 3.868193 34 H 2.646813 4.573970 5.115605 6.012519 4.133024 35 H 6.381460 4.856461 5.739509 4.877829 6.504306 36 H 6.127302 5.779529 4.326215 6.384543 6.556121 37 H 6.989256 4.637766 5.936940 5.353134 7.576928 38 H 3.679764 5.651066 5.130346 5.594550 3.147514 39 H 4.684802 7.266101 3.374203 7.405880 4.285853 40 H 4.982233 8.499913 2.161475 9.969977 6.270098 41 H 5.760714 9.423298 2.143365 9.828742 5.529071 42 H 1.081261 6.923717 5.118586 8.181054 3.146172 43 H 7.594835 1.080574 9.809187 2.948016 8.457011 44 H 3.131719 8.474553 6.179279 8.489523 1.081295 45 H 9.020072 2.735098 11.339428 2.163380 9.450414 46 H 7.311728 4.032213 8.834481 2.144710 6.978104 47 H 10.745404 5.075565 13.187396 3.407526 10.794227 48 H 9.380114 5.896476 11.127654 3.407679 8.730904 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424762 0.000000 30 C 2.411226 2.411429 1.401857 1.400801 0.000000 31 C 3.717218 3.718858 2.451897 2.453047 1.429095 32 H 6.806686 6.132896 8.072658 7.511242 8.386434 33 H 5.708234 4.907856 6.802904 6.144528 6.995984 34 H 7.046333 6.460940 8.261846 7.767212 8.585709 35 H 6.210621 4.666823 7.148857 5.851350 7.000126 36 H 7.675832 6.348567 8.731787 7.586107 8.698029 37 H 6.506475 5.547073 7.602827 6.796200 7.734558 38 H 6.923501 5.234072 7.772229 6.307302 7.508897 39 H 8.794286 7.001033 9.677520 8.075061 9.362671 40 H 11.139094 10.223032 12.373531 11.552616 12.568875 41 H 11.209032 9.477008 12.140724 10.555264 11.848416 42 H 9.171596 8.483644 10.283671 9.673304 10.517242 43 H 2.924590 4.318401 4.259794 5.319267 5.300346 44 H 9.620281 8.122482 10.324528 8.939470 10.016462 45 H 1.085191 3.402906 2.131309 3.872301 3.388454 46 H 3.391124 1.084361 3.871947 2.149479 3.399064 47 H 2.147625 3.872467 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406915 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786521 0.000000 33 H 8.311757 3.267952 0.000000 34 H 9.946196 2.606807 1.780840 0.000000 35 H 8.241614 3.058889 4.236014 4.729366 0.000000 36 H 9.975999 2.501618 4.708852 4.530437 1.776864 37 H 9.043355 2.479591 4.850439 4.872740 1.774776 38 H 8.674180 4.031668 2.578970 3.457737 3.465978 39 H 10.510392 4.294658 4.522939 4.587784 3.518073 40 H 13.925526 4.492717 6.144091 4.650085 6.463183 41 H 12.992145 5.782408 6.599054 6.127678 5.550926 42 H 11.787580 4.886524 3.596467 2.547338 6.813413 43 H 6.635381 5.148401 4.650927 5.354864 5.913599 44 H 10.991211 6.956141 4.760830 5.185096 7.101440 45 H 4.581249 6.840248 5.913359 7.066114 6.677363 46 H 4.599561 5.560259 4.419424 5.954018 3.807237 47 H 2.671929 8.952790 7.692680 9.102601 8.169195 48 H 2.674015 8.039512 6.635985 8.292976 6.068344 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971431 4.806464 0.000000 39 H 3.124518 4.675003 2.428613 0.000000 40 H 4.971057 6.163836 6.053538 4.949664 0.000000 41 H 4.496169 6.265523 4.783755 2.503054 4.297201 42 H 6.390806 7.161694 4.508387 5.347531 4.611215 43 H 6.816817 5.600654 6.644478 8.326977 9.338633 44 H 7.239413 8.323882 3.672626 4.672834 7.087216 45 H 7.988955 6.719619 7.451131 9.300748 11.178511 46 H 5.513772 4.932220 4.323197 5.981081 9.463485 47 H 9.719176 8.517721 8.802916 10.735879 13.278236 48 H 7.830136 7.208773 6.394353 8.049138 11.893690 41 42 43 44 45 41 H 0.000000 42 H 6.216377 0.000000 43 H 10.468442 7.587724 0.000000 44 H 5.796650 4.162824 9.281016 0.000000 45 H 11.648560 9.217261 2.264986 10.098671 0.000000 46 H 8.456099 7.926703 4.785238 7.369665 4.294130 47 H 13.192778 11.099709 4.712140 11.254533 2.455967 48 H 10.498177 10.077638 6.340735 8.904516 4.957154 46 47 48 46 H 0.000000 47 H 4.956736 0.000000 48 H 2.484160 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627614 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8183652842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3270 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1328 382. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000135 -0.000001302 -0.000001156 2 9 0.000000047 -0.000001074 -0.000000434 3 9 -0.000000310 0.000000232 -0.000000221 4 8 -0.000000076 0.000000338 -0.000000030 5 7 -0.000000795 -0.000000585 0.000002099 6 7 0.000000406 -0.000000120 -0.000000606 7 7 0.000000222 0.000000159 0.000000752 8 7 0.000000202 -0.000001288 0.000001986 9 7 -0.000000315 0.000001278 0.000000225 10 6 0.000000107 -0.000000350 0.000000300 11 6 -0.000000027 -0.000000053 -0.000000704 12 6 0.000000074 -0.000000824 0.000000199 13 6 -0.000000243 0.000000201 -0.000000517 14 6 0.000000036 0.000000296 -0.000001297 15 6 0.000000073 -0.000000204 -0.000000213 16 6 0.000000091 -0.000000476 0.000000172 17 6 0.000000150 0.000000657 0.000000309 18 6 -0.000000267 -0.000000452 -0.000000480 19 6 0.000000049 -0.000000390 -0.000000218 20 6 -0.000000361 0.000000709 0.000000055 21 6 -0.000000007 -0.000000625 0.000001414 22 6 0.000000338 -0.000001046 -0.000000524 23 6 0.000000464 0.000000354 -0.000000153 24 6 0.000000291 -0.000000077 -0.000000269 25 6 -0.000000720 0.000000597 0.000002461 26 6 0.000000360 -0.000000251 -0.000000592 27 6 -0.000000202 0.000000683 -0.000000366 28 6 -0.000000380 -0.000000226 -0.000000118 29 6 0.000000010 0.000001035 0.000000032 30 6 0.000000041 0.000000709 -0.000000176 31 6 0.000000175 0.000001159 -0.000000193 32 1 0.000000305 -0.000000715 -0.000000870 33 1 0.000000097 -0.000000405 0.000000639 34 1 -0.000000013 -0.000001188 0.000000345 35 1 0.000000080 0.000000881 -0.000000989 36 1 0.000000090 0.000000620 -0.000001207 37 1 0.000000120 0.000000275 -0.000001668 38 1 -0.000000098 0.000000837 0.000000724 39 1 -0.000000055 0.000001077 0.000000209 40 1 0.000000160 -0.000000854 -0.000000342 41 1 -0.000000152 0.000001257 0.000000092 42 1 0.000000009 -0.000001131 0.000001132 43 1 0.000000214 -0.000001399 -0.000000896 44 1 -0.000000272 0.000000335 0.000002401 45 1 0.000000145 -0.000000898 -0.000000701 46 1 -0.000000107 0.000000928 -0.000000195 47 1 0.000000114 -0.000000258 -0.000000401 48 1 -0.000000207 0.000001575 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002461 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000754 RMS 0.000000122 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 DE= 4.27D-11 DEPred=-2.77D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00132 0.00247 0.00282 0.00318 0.00532 Eigenvalues --- 0.00679 0.00979 0.01256 0.01430 0.01504 Eigenvalues --- 0.01801 0.01888 0.01975 0.02055 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02174 0.02182 Eigenvalues --- 0.02186 0.02202 0.02211 0.02220 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02301 0.02425 Eigenvalues --- 0.02443 0.02497 0.02519 0.02898 0.03902 Eigenvalues --- 0.04850 0.04896 0.05413 0.05551 0.05629 Eigenvalues --- 0.05702 0.05858 0.06041 0.06554 0.06584 Eigenvalues --- 0.07404 0.08110 0.08370 0.09299 0.13026 Eigenvalues --- 0.14408 0.15107 0.15730 0.15964 0.15979 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16030 0.16097 0.16155 0.16826 0.17347 Eigenvalues --- 0.18421 0.19088 0.20057 0.21878 0.22088 Eigenvalues --- 0.22508 0.22758 0.23172 0.23782 0.24026 Eigenvalues --- 0.24377 0.24693 0.24789 0.24869 0.25001 Eigenvalues --- 0.25086 0.25594 0.25846 0.26416 0.26718 Eigenvalues --- 0.27611 0.28774 0.29353 0.30874 0.31349 Eigenvalues --- 0.32088 0.33051 0.33740 0.34431 0.34495 Eigenvalues --- 0.34531 0.34543 0.34782 0.35015 0.35212 Eigenvalues --- 0.35398 0.35411 0.35422 0.35485 0.35538 Eigenvalues --- 0.35560 0.35629 0.35808 0.35886 0.36038 Eigenvalues --- 0.36300 0.40810 0.41716 0.42421 0.42731 Eigenvalues --- 0.42981 0.44134 0.44948 0.45565 0.46150 Eigenvalues --- 0.46549 0.46782 0.47522 0.47641 0.47696 Eigenvalues --- 0.48846 0.48947 0.49638 0.51393 0.52345 Eigenvalues --- 0.53590 0.53998 0.55968 0.56673 0.60653 Eigenvalues --- 0.64776 0.66399 1.26497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.74974725D-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: 0.35098 0.64902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 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0.00000 2.04892 R32 2.59409 -0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 -0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 -0.00000 0.00000 -0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 -0.00000 0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04915 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64713 0.00000 0.00000 -0.00000 0.00000 2.64713 R50 2.05015 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-6.013397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722661 2.571855 2 9 0 -3.563213 -1.079044 1.751146 3 9 0 -7.003419 -1.085903 -1.415176 4 8 0 -0.861049 0.261831 -1.267188 5 7 0 -2.107425 2.032400 0.712569 6 7 0 1.542999 -1.031350 0.240427 7 7 0 -1.803222 2.730191 -0.401204 8 7 0 -3.486659 3.731689 0.713698 9 7 0 8.625029 0.979065 -1.666845 10 6 0 -1.548492 -0.219665 -0.143561 11 6 0 -0.888588 -1.574663 0.260123 12 6 0 -1.410704 0.799485 1.010327 13 6 0 -3.027495 -0.455811 -0.472252 14 6 0 -0.801804 -2.523276 -0.936548 15 6 0 0.472857 -1.397993 0.874651 16 6 0 -3.961874 -0.871115 0.476144 17 6 0 -3.506022 -0.266409 -1.770076 18 6 0 2.642430 -0.977840 1.065739 19 6 0 -5.299027 -1.089467 0.191707 20 6 0 -4.839470 -0.473291 -2.106984 21 6 0 -3.113898 2.640285 1.359491 22 6 0 2.393891 -1.320048 2.371692 23 6 0 -5.716080 -0.881633 -1.114400 24 6 0 3.935414 -0.568209 0.499878 25 6 0 -2.660016 3.737382 -0.356143 26 6 0 5.118492 -0.610009 1.251154 27 6 0 3.993904 -0.121289 -0.827479 28 6 0 6.324513 -0.212776 0.699320 29 6 0 5.195589 0.277566 -1.389835 30 6 0 6.370482 0.235300 -0.628204 31 6 0 7.613585 0.645410 -1.201630 32 1 0 -1.537097 -2.017815 1.022838 33 1 0 -0.349860 1.024246 1.148843 34 1 0 -1.820094 0.405587 1.940716 35 1 0 -0.139137 -2.106827 -1.696460 36 1 0 -1.790166 -2.680213 -1.376181 37 1 0 -0.406782 -3.491959 -0.619611 38 1 0 -1.040632 1.219538 -1.328209 39 1 0 -2.795522 0.044841 -2.527635 40 1 0 -5.988119 -1.410011 0.963769 41 1 0 -5.199830 -0.323422 -3.118371 42 1 0 -3.530532 2.262020 2.282777 43 1 0 3.076460 -1.352370 3.208767 44 1 0 -2.679242 4.499912 -1.122549 45 1 0 5.103995 -0.963462 2.277068 46 1 0 3.078117 -0.091577 -1.407384 47 1 0 7.235363 -0.249674 1.287342 48 1 0 5.231999 0.623852 -2.417336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429696 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609344 4.267314 6.290231 0.000000 5 N 5.067183 3.588738 6.182384 2.933906 0.000000 6 N 2.560303 5.325218 8.705473 3.118439 4.789058 7 N 5.928310 4.715978 6.529377 2.780364 1.349052 8 N 7.147292 4.921920 6.333159 4.780968 2.188577 9 N 9.349272 12.824653 15.766288 9.521546 11.043401 10 C 3.857277 2.896126 5.667769 1.402481 2.473289 11 C 2.832782 3.102000 6.358983 2.388754 3.834211 12 C 3.665173 2.951436 6.380926 2.403802 1.447121 13 C 5.008012 2.370424 4.134501 2.416696 2.905430 14 C 3.915743 4.115202 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020231 4.295547 16 C 5.219490 1.351960 3.588067 3.733348 3.453299 17 C 6.246461 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244200 9.960373 4.387904 5.634483 19 C 6.523757 2.333454 2.342443 4.863129 4.494849 20 C 7.389498 4.108642 2.352991 4.132009 4.657514 21 C 5.947492 3.766786 6.059012 4.199026 1.342021 22 C 1.712040 5.994184 10.134329 5.132097 5.852644 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619450 11.117262 5.178565 6.582120 25 C 7.068140 5.334265 6.576533 4.018177 2.086736 26 C 4.704933 8.708730 12.420810 6.546530 7.712735 27 C 4.969415 8.042177 11.055179 4.889856 6.651040 28 C 6.078749 9.981176 13.522841 7.464898 8.725742 29 C 6.287354 9.403337 12.274994 6.057900 7.799587 30 C 6.764200 10.298888 13.462026 7.259755 8.769387 31 C 8.189405 11.688175 14.720729 8.483564 10.004296 32 H 2.771392 2.348801 6.057479 3.301219 4.101924 33 H 3.280626 3.887446 7.436180 2.584530 2.072618 34 H 3.389960 2.297505 6.352434 3.351280 2.058501 35 H 4.375204 4.966550 6.945486 2.513159 5.177912 36 H 4.787013 3.935430 5.451729 3.087193 5.164518 37 H 3.825630 4.626630 7.066658 3.836229 5.931731 38 H 5.200444 4.596663 6.393547 0.976308 2.442041 39 H 6.453104 4.490037 4.496949 2.319051 3.863003 40 H 6.926578 2.570928 2.606772 5.836015 5.193561 41 H 8.345134 5.192463 2.595223 4.753359 5.457926 42 H 5.849387 3.383254 6.078190 4.871258 2.131552 43 H 2.448004 6.803281 11.093053 6.176066 6.675353 44 H 8.004597 6.337528 7.070040 4.613900 3.127819 45 H 4.437426 8.683919 12.658481 7.045910 7.964134 46 H 4.894126 7.420152 10.130455 3.957471 5.991270 47 H 6.781159 10.840305 14.517087 8.505242 9.634621 48 H 7.110465 9.880883 12.394880 6.211210 8.102312 6 7 8 9 10 6 N 0.000000 7 N 5.075242 0.000000 8 N 6.943197 2.253878 0.000000 9 N 7.604907 10.649729 12.646617 0.000000 10 C 3.219254 2.972023 4.483813 10.356538 0.000000 11 C 2.491624 4.450357 5.925628 10.037114 1.560273 12 C 3.559363 2.423658 3.604913 10.388236 1.545674 13 C 4.661391 3.413869 4.376353 11.801154 1.533380 14 C 3.018147 5.374789 7.004024 10.082902 2.548136 15 C 1.296870 4.883672 6.482076 8.863832 2.551679 16 C 5.512247 4.289397 4.633364 12.901384 2.575429 17 C 5.488157 3.708497 4.706835 12.195256 2.545518 18 C 1.375774 5.972038 7.737528 6.862069 4.427309 19 C 6.842446 5.211716 5.176938 14.199027 3.864644 20 C 6.823319 4.731890 5.241011 13.549753 3.840560 21 C 6.034890 2.196816 1.321802 12.236045 3.590122 22 C 2.312932 6.458262 7.927790 7.773210 4.804136 23 C 7.385946 5.372558 5.440129 14.471863 4.330072 24 C 2.450605 6.680069 8.580326 5.392702 5.532514 25 C 6.384516 1.323087 1.352011 11.690958 4.115689 26 C 3.739418 7.861129 9.653384 4.830702 6.822482 27 C 2.824105 6.474513 8.554501 4.833491 5.585300 28 C 4.872733 8.713913 10.574408 3.508789 7.917998 29 C 4.208614 7.481719 9.577956 3.511396 6.876268 30 C 5.065917 8.549003 10.544604 2.591321 7.946824 31 C 6.460888 9.677978 11.679428 1.162226 9.263451 32 H 3.327502 4.964099 6.078910 10.930897 2.143352 33 H 2.938301 2.724913 4.166426 9.406316 2.157392 34 H 4.033133 3.299797 3.917393 11.065441 2.192924 35 H 2.781683 5.276704 7.148638 9.291621 2.821198 36 H 4.054893 5.497565 6.954004 11.043147 2.762618 37 H 3.255135 6.380666 7.965202 10.132145 3.498290 38 H 3.768589 1.929496 4.057503 9.674581 1.931998 39 H 5.257672 3.566157 4.957496 11.490984 2.703490 40 H 7.575246 6.042995 5.723365 15.039013 4.727938 41 H 7.566269 5.314555 5.836405 13.961738 4.710895 42 H 6.384215 3.225917 2.150316 12.845356 3.996794 43 H 3.356427 7.315087 8.668769 7.745566 5.823341 44 H 7.090831 2.102299 2.147998 11.852391 4.950901 45 H 4.102830 8.278035 9.914026 5.632543 7.118164 46 H 2.440295 5.727324 7.887498 5.655248 4.797829 47 H 5.840382 9.665754 11.451728 3.488294 8.899690 48 H 4.838607 7.615497 9.771235 3.493145 7.201155 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835542 4.483665 17 C 3.561488 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426042 5.897964 4.273204 2.218128 19 C 4.437574 4.399697 2.449942 4.853224 5.820330 20 C 4.735576 4.805624 2.440473 4.677084 6.161660 21 C 4.891462 2.532061 3.598411 6.105730 5.422875 22 C 3.911294 4.562968 6.182746 4.754438 2.436714 23 C 5.066979 5.086933 2.796814 5.184277 6.521188 24 C 4.933703 5.541851 7.031342 5.322297 3.580265 25 C 5.633433 3.472645 4.210866 6.556346 6.140182 26 C 6.164228 6.683941 8.327725 6.595190 4.727007 27 C 5.209021 5.782312 7.038333 5.364723 4.113999 28 C 7.353670 7.807367 9.428239 7.668042 5.973052 29 C 6.570413 7.048140 8.306558 6.634674 5.499053 30 C 7.533870 7.971822 9.424645 7.690677 6.301444 31 C 8.907996 9.292701 10.722745 8.996089 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832355 4.230106 3.105965 35 H 2.161734 4.170159 3.545017 1.090882 2.736348 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770822 3.740951 39 H 3.745769 3.873549 2.128160 3.619626 4.933521 40 H 5.150480 5.082988 3.426069 5.634575 6.461602 41 H 5.618419 5.715290 3.426151 5.379809 7.019851 42 H 5.078498 2.872597 3.902543 6.380367 5.604074 43 H 4.946264 5.440428 7.184148 5.796171 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352377 6.866871 8.598697 6.902087 4.858295 46 H 4.551359 5.175792 6.187538 4.603111 3.701592 47 H 8.295141 8.713894 10.414649 8.643553 6.871713 48 H 7.033054 7.476979 8.553845 6.964476 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631429 6.808190 0.000000 19 C 1.384398 2.782244 7.990190 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718776 4.289151 6.805324 4.477673 4.968742 22 C 6.647586 7.285147 1.372732 7.999155 8.549681 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903131 7.785804 1.469627 9.254273 9.154416 25 C 4.860636 4.329581 7.236782 5.528380 5.054229 26 C 9.117119 9.144842 2.510092 10.482223 10.509843 27 C 8.096671 7.560320 2.478797 9.398652 8.932499 28 C 10.309849 10.136084 3.778534 11.667602 11.514240 29 C 9.415969 8.726885 3.758258 10.700795 10.088632 30 C 10.449944 9.954944 4.270775 11.773050 11.329251 31 C 11.794322 11.171402 5.699850 13.102928 12.535938 32 H 2.737396 3.839851 4.307185 3.962918 4.804894 33 H 4.134195 4.488567 3.601258 5.466090 5.744530 34 H 2.891740 4.130848 4.753270 4.170994 5.125713 35 H 4.567330 3.837769 4.079396 5.587902 4.993005 36 H 3.379387 2.987602 5.339378 4.159429 3.834428 37 H 4.550624 4.618770 4.296381 5.510378 5.565372 38 H 4.019971 2.912290 4.911660 5.076964 4.231232 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641965 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642323 4.776942 7.076959 4.328119 5.335283 43 H 7.565513 8.324498 2.218383 8.906209 9.575591 44 H 5.748816 4.880642 7.944468 6.311235 5.510757 45 H 9.243476 9.539269 2.743506 10.610724 10.878083 46 H 7.329176 6.596438 2.663010 8.586583 7.957596 47 H 11.243769 11.168054 4.655574 12.610178 12.544842 48 H 9.753689 8.807072 4.626348 10.983855 10.135805 21 22 23 24 25 21 C 0.000000 22 C 6.858901 0.000000 23 C 5.029453 8.838364 0.000000 24 C 7.792699 2.538749 9.790580 0.000000 25 C 2.086392 7.652494 5.590151 7.922788 0.000000 26 C 8.851463 3.030382 11.093132 1.402083 9.054744 27 C 7.932842 3.772501 9.743933 1.401797 7.706241 28 C 9.882276 4.412785 12.194787 2.423614 9.871145 29 C 9.065804 4.954894 10.976526 2.423714 8.645772 30 C 9.984406 5.218406 12.147794 2.801384 9.689607 31 C 11.207933 6.623962 13.417133 4.230478 10.762064 32 H 4.929252 4.214137 4.829347 5.685352 6.023689 33 H 3.208716 3.810413 6.127884 4.617428 3.868192 34 H 2.646815 4.573972 5.115601 6.012500 4.133025 35 H 6.381466 4.856451 5.739528 4.877829 6.504311 36 H 6.127305 5.779527 4.326225 6.384546 6.556115 37 H 6.989259 4.637764 5.936941 5.353152 7.576929 38 H 3.679767 5.651081 5.130345 5.594548 3.147516 39 H 4.684810 7.266109 3.374203 7.405887 4.285861 40 H 4.982232 8.499908 2.161475 9.969971 6.270095 41 H 5.760721 9.423304 2.143365 9.828750 5.529076 42 H 1.081261 6.923721 5.118592 8.181032 3.146171 43 H 7.594844 1.080574 9.809186 2.948015 8.457028 44 H 3.131719 8.474570 6.179278 8.489510 1.081295 45 H 9.020128 2.735100 11.339435 2.163380 9.450482 46 H 7.311615 4.032210 8.834474 2.144710 6.977980 47 H 10.745430 5.075566 13.187404 3.407525 10.794266 48 H 9.380002 5.896473 11.127649 3.407679 8.730779 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806682 6.132900 8.072654 7.511247 8.386434 33 H 5.708251 4.907788 6.802907 6.144462 6.995951 34 H 7.046340 6.460888 8.261843 7.767159 8.585679 35 H 6.210601 4.666854 7.148844 5.851380 7.000134 36 H 7.675818 6.348593 8.731779 7.586133 8.698038 37 H 6.506462 5.547131 7.602825 6.796258 7.734587 38 H 6.923523 5.234033 7.772243 6.307263 7.508885 39 H 8.794299 7.001031 9.677533 8.075060 9.362678 40 H 11.139093 10.223021 12.373529 11.552605 12.568868 41 H 11.209043 9.477014 12.140736 10.555271 11.848427 42 H 9.171609 8.483572 10.283670 9.673227 10.517200 43 H 2.924592 4.318396 4.259794 5.319261 5.300342 44 H 9.620312 8.122403 10.324545 8.939385 10.016427 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871947 2.149479 3.399064 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406915 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311721 3.267958 0.000000 34 H 9.946163 2.606810 1.780840 0.000000 35 H 8.241625 3.058889 4.236009 4.729364 0.000000 36 H 9.976010 2.501621 4.708848 4.530437 1.776864 37 H 9.043388 2.479587 4.850441 4.872739 1.774776 38 H 8.674165 4.031669 2.578971 3.457737 3.465978 39 H 10.510399 4.294653 4.522940 4.587784 3.518082 40 H 13.925519 4.492717 6.144089 4.650081 6.463201 41 H 12.992157 5.782404 6.599055 6.127677 5.550943 42 H 11.787531 4.886534 3.596466 2.547342 6.813422 43 H 6.635377 5.148399 4.650942 5.354868 5.913589 44 H 10.991166 6.956144 4.760829 5.185097 7.101443 45 H 4.581250 6.840238 5.913410 7.066147 6.677323 46 H 4.599561 5.560267 4.419319 5.953940 3.807299 47 H 2.671930 8.952784 7.692702 9.102613 8.169171 48 H 2.674015 8.039519 6.635895 8.292905 6.068392 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971418 4.806462 0.000000 39 H 3.124501 4.674996 2.428616 0.000000 40 H 4.971076 6.163840 6.053537 4.949664 0.000000 41 H 4.496165 6.265520 4.783757 2.503055 4.297202 42 H 6.390815 7.161700 4.508391 5.347541 4.611217 43 H 6.816815 5.600651 6.644495 8.326985 9.338626 44 H 7.239404 8.323883 3.672627 4.672841 7.087212 45 H 7.988925 6.719576 7.451171 9.300764 11.178513 46 H 5.513818 4.932312 4.323122 5.981070 9.463470 47 H 9.719159 8.517703 8.802942 10.735895 13.278236 48 H 7.830176 7.208853 6.394290 8.049131 11.893676 41 42 43 44 45 41 H 0.000000 42 H 6.216386 0.000000 43 H 10.468447 7.587729 0.000000 44 H 5.796655 4.162824 9.281035 0.000000 45 H 11.648572 9.217312 2.264997 10.098744 0.000000 46 H 8.456100 7.926597 4.785232 7.369537 4.294130 47 H 13.192792 11.099730 4.712142 11.254578 2.455968 48 H 10.498183 10.077530 6.340728 8.904384 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8185594930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1621 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2257 2126. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000257 -0.000001265 -0.000000845 2 9 0.000000162 -0.000001098 -0.000000257 3 9 0.000000040 0.000000304 -0.000000153 4 8 -0.000000085 0.000000556 0.000000215 5 7 -0.000000131 -0.000000486 0.000001237 6 7 0.000000088 -0.000000036 -0.000000620 7 7 -0.000000150 0.000000104 0.000001358 8 7 -0.000000235 -0.000000694 0.000002104 9 7 -0.000000179 0.000001305 0.000000140 10 6 0.000000005 -0.000000010 0.000000019 11 6 0.000000075 -0.000000181 -0.000000742 12 6 0.000000004 -0.000000669 0.000000503 13 6 0.000000036 0.000000063 -0.000000017 14 6 0.000000105 0.000000433 -0.000001194 15 6 0.000000093 -0.000000408 -0.000000623 16 6 0.000000003 -0.000000471 -0.000000274 17 6 -0.000000074 0.000000684 0.000000074 18 6 0.000000105 -0.000000415 -0.000000552 19 6 0.000000056 -0.000000408 -0.000000272 20 6 -0.000000100 0.000000760 0.000000051 21 6 -0.000000150 -0.000000775 0.000001551 22 6 0.000000150 -0.000001040 -0.000000659 23 6 -0.000000045 0.000000201 -0.000000088 24 6 0.000000069 -0.000000017 -0.000000441 25 6 -0.000000171 0.000000059 0.000002099 26 6 0.000000049 -0.000000348 -0.000000466 27 6 -0.000000066 0.000000625 -0.000000187 28 6 0.000000040 -0.000000003 -0.000000288 29 6 -0.000000133 0.000000982 -0.000000090 30 6 -0.000000084 0.000000677 -0.000000153 31 6 0.000000063 0.000001097 -0.000000056 32 1 0.000000162 -0.000000623 -0.000000873 33 1 0.000000006 -0.000000587 0.000000580 34 1 0.000000064 -0.000001078 0.000000336 35 1 0.000000030 0.000000830 -0.000000989 36 1 0.000000085 0.000000581 -0.000001203 37 1 0.000000170 0.000000274 -0.000001673 38 1 -0.000000129 0.000000618 0.000000713 39 1 -0.000000116 0.000001102 0.000000198 40 1 0.000000137 -0.000000836 -0.000000382 41 1 -0.000000134 0.000001256 0.000000125 42 1 -0.000000013 -0.000001344 0.000001313 43 1 0.000000214 -0.000001426 -0.000000794 44 1 -0.000000318 0.000000401 0.000002418 45 1 0.000000162 -0.000000843 -0.000000678 46 1 -0.000000070 0.000000870 -0.000000150 47 1 0.000000100 -0.000000224 -0.000000405 48 1 -0.000000149 0.000001506 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000024 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= -2.32D-11 DEPred=-6.01D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00120 0.00224 0.00295 0.00329 0.00524 Eigenvalues --- 0.00660 0.00982 0.01256 0.01423 0.01502 Eigenvalues --- 0.01800 0.01889 0.01990 0.02056 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02182 Eigenvalues --- 0.02187 0.02205 0.02211 0.02222 0.02240 Eigenvalues --- 0.02249 0.02270 0.02278 0.02300 0.02426 Eigenvalues --- 0.02445 0.02503 0.02519 0.02901 0.03904 Eigenvalues --- 0.04866 0.04897 0.05439 0.05553 0.05632 Eigenvalues --- 0.05703 0.05863 0.06067 0.06561 0.06603 Eigenvalues --- 0.07400 0.08177 0.08374 0.09300 0.13046 Eigenvalues --- 0.14449 0.15081 0.15831 0.15964 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16030 0.16092 0.16164 0.16856 0.17357 Eigenvalues --- 0.18538 0.19138 0.19953 0.21870 0.22084 Eigenvalues --- 0.22508 0.22757 0.23229 0.23779 0.24075 Eigenvalues --- 0.24376 0.24691 0.24806 0.24869 0.25012 Eigenvalues --- 0.25098 0.25576 0.25850 0.26424 0.26824 Eigenvalues --- 0.27675 0.28799 0.29359 0.30918 0.31371 Eigenvalues --- 0.32085 0.33056 0.33757 0.34444 0.34499 Eigenvalues --- 0.34530 0.34538 0.34783 0.35098 0.35225 Eigenvalues --- 0.35403 0.35411 0.35437 0.35485 0.35542 Eigenvalues --- 0.35567 0.35628 0.35803 0.35894 0.36040 Eigenvalues --- 0.36309 0.40911 0.41731 0.42434 0.42691 Eigenvalues --- 0.43012 0.44044 0.44976 0.45566 0.46308 Eigenvalues --- 0.46607 0.46785 0.47547 0.47642 0.47704 Eigenvalues --- 0.48849 0.48942 0.49673 0.51420 0.52171 Eigenvalues --- 0.53559 0.53967 0.55975 0.56676 0.60726 Eigenvalues --- 0.64788 0.66405 1.26585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.64193924D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83839 0.16161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 -0.00000 0.00000 -0.00000 2.52788 R5 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 0.00000 -0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 -0.00000 0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 0.00000 2.53605 R10 2.45073 0.00000 -0.00000 0.00000 0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 0.00000 -0.00000 0.00000 0.00000 2.50027 R13 2.49784 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-3.14014 D97 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D98 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D99 -0.00146 0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13586 -0.00000 -0.00000 -0.00000 -0.00000 -3.13586 D102 0.01416 -0.00000 -0.00000 0.00000 -0.00000 0.01416 D103 0.00494 0.00000 -0.00000 -0.00000 -0.00000 0.00494 D104 -3.12822 -0.00000 -0.00000 0.00000 -0.00000 -3.12822 D105 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D106 -0.00284 0.00000 0.00000 0.00000 0.00000 -0.00284 D107 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D108 3.13952 -0.00000 0.00000 -0.00000 0.00000 3.13952 D109 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D111 3.13085 -0.00000 0.00000 -0.00000 0.00000 3.13085 D112 -0.00680 0.00000 0.00000 -0.00000 0.00000 -0.00680 D113 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D114 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 -0.00000 0.00000 0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13668 0.00000 0.00000 -0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.899424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722651 2.571857 2 9 0 -3.563215 -1.079048 1.751142 3 9 0 -7.003415 -1.085906 -1.415186 4 8 0 -0.861048 0.261838 -1.267183 5 7 0 -2.107432 2.032400 0.712576 6 7 0 1.543001 -1.031349 0.240426 7 7 0 -1.803227 2.730196 -0.401193 8 7 0 -3.486673 3.731682 0.713705 9 7 0 8.625035 0.979046 -1.666854 10 6 0 -1.548492 -0.219661 -0.143558 11 6 0 -0.888587 -1.574659 0.260123 12 6 0 -1.410708 0.799486 1.010332 13 6 0 -3.027494 -0.455810 -0.472253 14 6 0 -0.801801 -2.523271 -0.936549 15 6 0 0.472859 -1.397989 0.874652 16 6 0 -3.961874 -0.871117 0.476140 17 6 0 -3.506019 -0.266404 -1.770077 18 6 0 2.642432 -0.977836 1.065739 19 6 0 -5.299026 -1.089471 0.191700 20 6 0 -4.839466 -0.473288 -2.106988 21 6 0 -3.113910 2.640278 1.359496 22 6 0 2.393891 -1.320039 2.371694 23 6 0 -5.716077 -0.881635 -1.114407 24 6 0 3.935416 -0.568208 0.499877 25 6 0 -2.660025 3.737383 -0.356133 26 6 0 5.118492 -0.609998 1.251156 27 6 0 3.993909 -0.121303 -0.827485 28 6 0 6.324514 -0.212770 0.699320 29 6 0 5.195594 0.277546 -1.389843 30 6 0 6.370486 0.235291 -0.628209 31 6 0 7.613590 0.645395 -1.201637 32 1 0 -1.537095 -2.017813 1.022838 33 1 0 -0.349865 1.024250 1.148850 34 1 0 -1.820098 0.405584 1.940720 35 1 0 -0.139136 -2.106819 -1.696461 36 1 0 -1.790163 -2.680209 -1.376182 37 1 0 -0.406777 -3.491953 -0.619613 38 1 0 -1.040633 1.219545 -1.328201 39 1 0 -2.795518 0.044849 -2.527634 40 1 0 -5.988119 -1.410018 0.963761 41 1 0 -5.199825 -0.323416 -3.118375 42 1 0 -3.530546 2.262009 2.282779 43 1 0 3.076460 -1.352358 3.208769 44 1 0 -2.679252 4.499915 -1.122536 45 1 0 5.103994 -0.963439 2.277074 46 1 0 3.078123 -0.091599 -1.407392 47 1 0 7.235363 -0.249659 1.287345 48 1 0 5.232007 0.623820 -2.417348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734564 4.675539 0.000000 4 O 4.609340 4.267314 6.290231 0.000000 5 N 5.067178 3.588737 6.182383 2.933906 0.000000 6 N 2.560303 5.325221 8.705473 3.118440 4.789065 7 N 5.928304 4.715977 6.529377 2.780365 1.349052 8 N 7.147287 4.921916 6.333152 4.780967 2.188577 9 N 9.349273 12.824659 15.766288 9.521548 11.043418 10 C 3.857275 2.896126 5.667769 1.402481 2.473289 11 C 2.832783 3.102000 6.358983 2.388754 3.834211 12 C 3.665169 2.951436 6.380926 2.403802 1.447121 13 C 5.008012 2.370424 4.134501 2.416697 2.905429 14 C 3.915746 4.115200 6.383974 2.805292 5.017810 15 C 1.748805 4.142445 7.825307 3.020230 4.295548 16 C 5.219490 1.351960 3.588066 3.733348 3.453298 17 C 6.246460 3.614229 3.609614 2.743687 3.661163 18 C 2.536726 6.244203 9.960373 4.387902 5.634488 19 C 6.523758 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657513 21 C 5.947488 3.766783 6.059007 4.199025 1.342021 22 C 1.712040 5.994187 10.134330 5.132093 5.852643 23 C 7.483444 3.589591 1.337698 4.990209 4.985156 24 C 3.977949 7.619454 11.117262 5.178565 6.582128 25 C 7.068134 5.334264 6.576531 4.018177 2.086736 26 C 4.704933 8.708733 12.420810 6.546528 7.712737 27 C 4.969415 8.042183 11.055179 4.889860 6.651059 28 C 6.078749 9.981180 13.522840 7.464897 8.725748 29 C 6.287354 9.403344 12.274994 6.057904 7.799607 30 C 6.764200 10.298894 13.462026 7.259757 8.769401 31 C 8.189406 11.688181 14.720729 8.483566 10.004312 32 H 2.771392 2.348801 6.057480 3.301219 4.101923 33 H 3.280620 3.887446 7.436180 2.584529 2.072618 34 H 3.389956 2.297505 6.352434 3.351280 2.058501 35 H 4.375207 4.966548 6.945481 2.513160 5.177913 36 H 4.787015 3.935427 5.451727 3.087196 5.164518 37 H 3.825634 4.626629 7.066657 3.836230 5.931731 38 H 5.200439 4.596663 6.393548 0.976308 2.442041 39 H 6.453102 4.490037 4.496949 2.319052 3.863002 40 H 6.926580 2.570928 2.606772 5.836015 5.193560 41 H 8.345133 5.192463 2.595223 4.753359 5.457925 42 H 5.849384 3.383248 6.078183 4.871256 2.131552 43 H 2.448004 6.803283 11.093054 6.176062 6.675350 44 H 8.004591 6.337527 7.070038 4.613901 3.127819 45 H 4.437426 8.683921 12.658481 7.045905 7.964130 46 H 4.894126 7.420159 10.130455 3.957479 5.991295 47 H 6.781159 10.840308 14.517086 8.505240 9.634623 48 H 7.110466 9.880890 12.394880 6.211217 8.102338 6 7 8 9 10 6 N 0.000000 7 N 5.075247 0.000000 8 N 6.943204 2.253878 0.000000 9 N 7.604907 10.649746 12.646642 0.000000 10 C 3.219256 2.972023 4.483811 10.356543 0.000000 11 C 2.491624 4.450358 5.925627 10.037114 1.560273 12 C 3.559368 2.423658 3.604913 10.388248 1.545674 13 C 4.661392 3.413870 4.376349 11.801157 1.533380 14 C 3.018145 5.374790 7.004022 10.082897 2.548136 15 C 1.296870 4.883672 6.482077 8.863832 2.551679 16 C 5.512248 4.289397 4.633359 12.901388 2.575429 17 C 5.488157 3.708497 4.706830 12.195256 2.545518 18 C 1.375774 5.972041 7.737533 6.862069 4.427310 19 C 6.842447 5.211716 5.176933 14.199030 3.864644 20 C 6.823318 4.731891 5.241005 13.549752 3.840560 21 C 6.034897 2.196816 1.321802 12.236066 3.590120 22 C 2.312932 6.458259 7.927790 7.773211 4.804134 23 C 7.385946 5.372558 5.440122 14.471863 4.330072 24 C 2.450605 6.680077 8.580337 5.392703 5.532516 25 C 6.384522 1.323087 1.352011 11.690979 4.115689 26 C 3.739419 7.861130 9.653389 4.830702 6.822483 27 C 2.824105 6.474531 8.554523 4.833492 5.585305 28 C 4.872733 8.713918 10.574418 3.508789 7.918000 29 C 4.208613 7.481739 9.577982 3.511396 6.876273 30 C 5.065917 8.549016 10.544623 2.591321 7.946828 31 C 6.460888 9.677993 11.679450 1.162226 9.263455 32 H 3.327502 4.964099 6.078907 10.930897 2.143352 33 H 2.938309 2.724913 4.166427 9.406331 2.157392 34 H 4.033139 3.299797 3.917392 11.065453 2.192924 35 H 2.781682 5.276706 7.148636 9.291616 2.821197 36 H 4.054891 5.497568 6.954001 11.043142 2.762618 37 H 3.255130 6.380667 7.965200 10.132135 3.498290 38 H 3.768591 1.929497 4.057503 9.674588 1.931998 39 H 5.257671 3.566158 4.957491 11.490984 2.703490 40 H 7.575247 6.042995 5.723359 15.039017 4.727938 41 H 7.566268 5.314555 5.836399 13.961736 4.710895 42 H 6.384222 3.225917 2.150316 12.845379 3.996791 43 H 3.356427 7.315082 8.668768 7.745568 5.823339 44 H 7.090837 2.102299 2.147998 11.852413 4.950901 45 H 4.102831 8.278029 9.914023 5.632543 7.118162 46 H 2.440294 5.727350 7.887527 5.655249 4.797837 47 H 5.840382 9.665755 11.451734 3.488294 8.899690 48 H 4.838607 7.615524 9.771268 3.493146 7.201162 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073056 0.000000 15 C 1.504125 2.897434 3.867082 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835540 4.483666 17 C 3.561488 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426046 5.897965 4.273203 2.218128 19 C 4.437574 4.399697 2.449942 4.853221 5.820331 20 C 4.735576 4.805624 2.440473 4.677082 6.161659 21 C 4.891460 2.532061 3.598407 6.105728 5.422876 22 C 3.911294 4.562967 6.182745 4.754439 2.436714 23 C 5.066979 5.086933 2.796814 5.184275 6.521189 24 C 4.933703 5.541858 7.031343 5.322294 3.580265 25 C 5.633433 3.472645 4.210865 6.556346 6.140182 26 C 6.164229 6.683943 8.327725 6.595191 4.727007 27 C 5.209021 5.782327 7.038336 5.364716 4.113999 28 C 7.353670 7.807372 9.428240 7.668041 5.973053 29 C 6.570412 7.048155 8.306561 6.634667 5.499053 30 C 7.533870 7.971832 9.424647 7.690672 6.301444 31 C 8.907996 9.292712 10.722748 8.996084 7.712097 32 H 1.094844 2.820160 2.626107 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139811 2.572799 34 H 2.759254 1.090128 2.832356 4.230106 3.105966 35 H 2.161734 4.170159 3.545015 1.090882 2.736348 36 H 2.170846 4.236474 2.701116 1.093053 3.439711 37 H 2.163814 4.699047 4.013482 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770823 3.740949 39 H 3.745769 3.873549 2.128160 3.619627 4.933520 40 H 5.150480 5.082988 3.426069 5.634572 6.461603 41 H 5.618419 5.715290 3.426151 5.379808 7.019851 42 H 5.078495 2.872597 3.902538 6.380363 5.604075 43 H 4.946264 5.440426 7.184148 5.796172 3.496988 44 H 6.482182 4.455503 5.010324 7.272177 6.979243 45 H 6.352378 6.866868 8.598696 6.902092 4.858296 46 H 4.551358 5.175811 6.187543 4.603100 3.701591 47 H 8.295141 8.713896 10.414649 8.643554 6.871713 48 H 7.033052 7.476998 8.553850 6.964466 6.129801 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631431 6.808189 0.000000 19 C 1.384398 2.782244 7.990191 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718771 4.289147 6.805330 4.477668 4.968738 22 C 6.647587 7.285146 1.372732 7.999156 8.549681 23 C 2.367948 2.385952 8.638690 1.386738 1.385789 24 C 7.903133 7.785803 1.469627 9.254275 9.154415 25 C 4.860634 4.329580 7.236786 5.528379 5.054227 26 C 9.117121 9.144840 2.510092 10.482224 10.509841 27 C 8.096674 7.560321 2.478797 9.398655 8.932499 28 C 10.309851 10.136083 3.778534 11.667603 11.514239 29 C 9.415973 8.726886 3.758259 10.700797 10.088632 30 C 10.449947 9.954944 4.270776 11.773052 11.329250 31 C 11.794326 11.171402 5.699850 13.102931 12.535938 32 H 2.737397 3.839853 4.307185 3.962919 4.804896 33 H 4.134195 4.488567 3.601263 5.466091 5.744530 34 H 2.891741 4.130849 4.753274 4.170995 5.125714 35 H 4.567327 3.837766 4.079396 5.587898 4.993001 36 H 3.379384 2.987602 5.339377 4.159425 3.834427 37 H 4.550623 4.618770 4.296379 5.510377 5.565372 38 H 4.019971 2.912290 4.911660 5.076965 4.231233 39 H 3.349931 1.084243 6.597690 3.866395 2.150147 40 H 2.152639 3.865559 8.641967 1.083364 3.409746 41 H 3.840968 2.165672 8.912691 3.399011 1.084077 42 H 3.642317 4.776936 7.076966 4.328112 5.335277 43 H 7.565514 8.324496 2.218383 8.906210 9.575590 44 H 5.748815 4.880641 7.944471 6.311234 5.510755 45 H 9.243476 9.539267 2.743507 10.610725 10.878081 46 H 7.329181 6.596440 2.663009 8.586586 7.957596 47 H 11.243771 11.168053 4.655574 12.610179 12.544840 48 H 9.753694 8.807074 4.626348 10.983858 10.135805 21 22 23 24 25 21 C 0.000000 22 C 6.858902 0.000000 23 C 5.029447 8.838364 0.000000 24 C 7.792710 2.538749 9.790581 0.000000 25 C 2.086392 7.652491 5.590149 7.922797 0.000000 26 C 8.851468 3.030382 11.093132 1.402083 9.054747 27 C 7.932862 3.772501 9.743934 1.401797 7.706262 28 C 9.882286 4.412786 12.194787 2.423614 9.871152 29 C 9.065828 4.954894 10.976527 2.423714 8.645796 30 C 9.984423 5.218407 12.147795 2.801384 9.689624 31 C 11.207953 6.623962 13.417133 4.230478 10.762083 32 H 4.929249 4.214138 4.829348 5.685352 6.023688 33 H 3.208718 3.810411 6.127884 4.617436 3.868192 34 H 2.646814 4.573972 5.115602 6.012507 4.133024 35 H 6.381464 4.856453 5.739524 4.877827 6.504311 36 H 6.127302 5.779528 4.326222 6.384544 6.556116 37 H 6.989257 4.637766 5.936940 5.353147 7.576929 38 H 3.679766 5.651076 5.130346 5.594550 3.147516 39 H 4.684807 7.266107 3.374203 7.405885 4.285859 40 H 4.982227 8.499910 2.161475 9.969974 6.270093 41 H 5.760717 9.423302 2.143365 9.828748 5.529074 42 H 1.081261 6.923722 5.118585 8.181043 3.146171 43 H 7.594843 1.080574 9.809187 2.948015 8.457024 44 H 3.131719 8.474567 6.179276 8.489519 1.081295 45 H 9.020126 2.735100 11.339434 2.163380 9.450476 46 H 7.311641 4.032211 8.834475 2.144710 6.978008 47 H 10.745436 5.075566 13.187403 3.407526 10.794269 48 H 9.380031 5.896474 11.127650 3.407679 8.730810 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806682 6.132899 8.072655 7.511246 8.386434 33 H 5.708254 4.907805 6.802913 6.144480 6.995964 34 H 7.046343 6.460901 8.261849 7.767173 8.585689 35 H 6.210602 4.666846 7.148844 5.851372 7.000130 36 H 7.675819 6.348587 8.731778 7.586126 8.698034 37 H 6.506462 5.547118 7.602822 6.796244 7.734579 38 H 6.923520 5.234042 7.772243 6.307272 7.508890 39 H 8.794296 7.001031 9.677530 8.075060 9.362677 40 H 11.139095 10.223024 12.373531 11.552608 12.568871 41 H 11.209041 9.477012 12.140734 10.555269 11.848425 42 H 9.171616 8.483592 10.283681 9.673250 10.517218 43 H 2.924592 4.318397 4.259794 5.319262 5.300343 44 H 9.620314 8.122425 10.324551 8.939410 10.016443 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871947 2.149479 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406915 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311734 3.267957 0.000000 34 H 9.946175 2.606809 1.780840 0.000000 35 H 8.241620 3.058889 4.236011 4.729364 0.000000 36 H 9.976006 2.501621 4.708849 4.530436 1.776864 37 H 9.043378 2.479588 4.850442 4.872739 1.774776 38 H 8.674171 4.031669 2.578969 3.457737 3.465979 39 H 10.510398 4.294654 4.522940 4.587784 3.518080 40 H 13.925522 4.492718 6.144089 4.650082 6.463197 41 H 12.992155 5.782405 6.599055 6.127677 5.550939 42 H 11.787551 4.886530 3.596468 2.547342 6.813419 43 H 6.635378 5.148400 4.650939 5.354867 5.913591 44 H 10.991186 6.956144 4.760829 5.185096 7.101444 45 H 4.581250 6.840240 5.913406 7.066145 6.677329 46 H 4.599561 5.560266 4.419342 5.953957 3.807286 47 H 2.671930 8.952785 7.692704 9.102616 8.169173 48 H 2.674016 8.039518 6.635917 8.292922 6.068381 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971421 4.806463 0.000000 39 H 3.124503 4.674997 2.428616 0.000000 40 H 4.971071 6.163839 6.053537 4.949664 0.000000 41 H 4.496165 6.265520 4.783757 2.503055 4.297202 42 H 6.390810 7.161697 4.508390 5.347536 4.611210 43 H 6.816816 5.600653 6.644489 8.326983 9.338629 44 H 7.239406 8.323883 3.672628 4.672840 7.087210 45 H 7.988929 6.719582 7.451166 9.300761 11.178515 46 H 5.513808 4.932294 4.323137 5.981072 9.463473 47 H 9.719160 8.517703 8.802940 10.735892 13.278238 48 H 7.830166 7.208836 6.394305 8.049132 11.893679 41 42 43 44 45 41 H 0.000000 42 H 6.216380 0.000000 43 H 10.468446 7.587730 0.000000 44 H 5.796653 4.162824 9.281031 0.000000 45 H 11.648570 9.217312 2.264996 10.098738 0.000000 46 H 8.456099 7.926622 4.785233 7.369566 4.294130 47 H 13.192790 11.099737 4.712142 11.254580 2.455968 48 H 10.498181 10.077559 6.340729 8.904418 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627615 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8184278497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3489 3064. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3389 3174. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000186 -0.000001191 -0.000000856 2 9 0.000000135 -0.000001094 -0.000000319 3 9 -0.000000026 0.000000290 -0.000000166 4 8 -0.000000098 0.000000557 0.000000175 5 7 -0.000000169 -0.000000583 0.000001283 6 7 0.000000116 -0.000000017 -0.000000537 7 7 -0.000000037 0.000000165 0.000001477 8 7 -0.000000038 -0.000000527 0.000002166 9 7 -0.000000168 0.000001328 0.000000144 10 6 0.000000031 -0.000000053 0.000000075 11 6 0.000000072 -0.000000172 -0.000000697 12 6 0.000000009 -0.000000624 0.000000487 13 6 -0.000000021 0.000000066 -0.000000076 14 6 0.000000099 0.000000406 -0.000001202 15 6 0.000000124 -0.000000449 -0.000000638 16 6 0.000000052 -0.000000475 -0.000000173 17 6 -0.000000064 0.000000663 0.000000083 18 6 0.000000062 -0.000000366 -0.000000561 19 6 0.000000078 -0.000000405 -0.000000233 20 6 -0.000000100 0.000000763 0.000000047 21 6 -0.000000114 -0.000000818 0.000001411 22 6 0.000000210 -0.000001109 -0.000000752 23 6 0.000000021 0.000000239 -0.000000143 24 6 0.000000076 -0.000000025 -0.000000402 25 6 -0.000000459 -0.000000044 0.000002010 26 6 0.000000065 -0.000000348 -0.000000526 27 6 -0.000000075 0.000000639 -0.000000185 28 6 -0.000000006 -0.000000058 -0.000000219 29 6 -0.000000183 0.000000997 -0.000000102 30 6 -0.000000095 0.000000671 -0.000000116 31 6 0.000000079 0.000001089 -0.000000080 32 1 0.000000170 -0.000000619 -0.000000887 33 1 -0.000000010 -0.000000578 0.000000585 34 1 0.000000065 -0.000001096 0.000000338 35 1 0.000000043 0.000000836 -0.000000998 36 1 0.000000085 0.000000585 -0.000001206 37 1 0.000000162 0.000000284 -0.000001678 38 1 -0.000000123 0.000000620 0.000000694 39 1 -0.000000115 0.000001091 0.000000207 40 1 0.000000125 -0.000000837 -0.000000366 41 1 -0.000000136 0.000001251 0.000000129 42 1 -0.000000029 -0.000001344 0.000001340 43 1 0.000000234 -0.000001434 -0.000000785 44 1 -0.000000306 0.000000391 0.000002426 45 1 0.000000167 -0.000000862 -0.000000690 46 1 -0.000000052 0.000000895 -0.000000142 47 1 0.000000106 -0.000000238 -0.000000425 48 1 -0.000000148 0.000001539 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000670 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 0.000000032 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 DE= 1.77D-11 DEPred=-2.90D-12 R=-6.12D+00 Trust test=-6.12D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00130 0.00239 0.00289 0.00319 0.00532 Eigenvalues --- 0.00668 0.00980 0.01256 0.01425 0.01504 Eigenvalues --- 0.01801 0.01889 0.01975 0.02056 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02174 0.02182 Eigenvalues --- 0.02186 0.02201 0.02211 0.02220 0.02240 Eigenvalues --- 0.02249 0.02269 0.02277 0.02302 0.02429 Eigenvalues --- 0.02449 0.02490 0.02520 0.02903 0.03903 Eigenvalues --- 0.04849 0.04897 0.05418 0.05552 0.05630 Eigenvalues --- 0.05703 0.05863 0.06051 0.06557 0.06597 Eigenvalues --- 0.07413 0.08125 0.08372 0.09294 0.13052 Eigenvalues --- 0.14425 0.15093 0.15736 0.15964 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16031 0.16092 0.16168 0.16829 0.17365 Eigenvalues --- 0.18497 0.19105 0.20004 0.21866 0.22085 Eigenvalues --- 0.22501 0.22752 0.23193 0.23794 0.24036 Eigenvalues --- 0.24395 0.24695 0.24783 0.24877 0.25004 Eigenvalues --- 0.25092 0.25597 0.25848 0.26451 0.26753 Eigenvalues --- 0.27639 0.28788 0.29353 0.30881 0.31365 Eigenvalues --- 0.32085 0.33056 0.33750 0.34435 0.34496 Eigenvalues --- 0.34531 0.34537 0.34784 0.35040 0.35221 Eigenvalues --- 0.35402 0.35410 0.35425 0.35486 0.35542 Eigenvalues --- 0.35562 0.35628 0.35809 0.35887 0.36039 Eigenvalues --- 0.36309 0.40882 0.41736 0.42433 0.42728 Eigenvalues --- 0.42991 0.44112 0.44949 0.45561 0.46223 Eigenvalues --- 0.46564 0.46786 0.47526 0.47641 0.47700 Eigenvalues --- 0.48863 0.48944 0.49645 0.51432 0.52234 Eigenvalues --- 0.53553 0.53941 0.55939 0.56699 0.60699 Eigenvalues --- 0.64744 0.66390 1.26499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.35382331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29707124D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 -0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 -0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 -0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 -0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 -0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 -0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15840 -0.00000 0.00000 -0.00000 -0.00000 2.15840 A42 2.13366 -0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 -0.00000 0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09638 A45 2.00019 0.00000 0.00000 0.00000 0.00000 2.00020 A46 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 -0.00000 0.00000 -0.00000 -0.00000 2.11134 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06781 -0.00000 0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A53 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A55 2.14378 -0.00000 0.00000 0.00000 0.00000 2.14378 A56 2.21103 -0.00000 0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A58 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A59 2.25243 -0.00000 0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 -0.00000 0.00000 -0.00000 -0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 -0.00000 0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A71 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A79 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A80 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A81 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A82 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A83 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D2 3.12627 -0.00000 0.00000 -0.00000 -0.00000 3.12627 D3 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13252 0.00000 0.00000 -0.00001 -0.00001 3.13251 D5 -2.79521 -0.00000 0.00000 0.00000 0.00000 -2.79520 D6 -0.71522 0.00000 0.00000 0.00000 0.00000 -0.71522 D7 1.40802 0.00000 0.00000 0.00000 0.00000 1.40802 D8 3.10170 -0.00000 0.00000 0.00000 0.00000 3.10170 D9 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D10 -0.99481 0.00000 0.00000 0.00000 0.00000 -0.99481 D11 1.08858 0.00000 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0.00000 0.00494 D104 -3.12822 0.00000 0.00000 0.00001 0.00001 -3.12822 D105 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D106 -0.00284 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D107 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D109 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D111 3.13085 0.00000 0.00000 -0.00001 -0.00001 3.13084 D112 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13968 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.637666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722669 2.571858 2 9 0 -3.563210 -1.079028 1.751155 3 9 0 -7.003425 -1.085904 -1.415157 4 8 0 -0.861051 0.261812 -1.267199 5 7 0 -2.107414 2.032402 0.712547 6 7 0 1.542996 -1.031353 0.240431 7 7 0 -1.803208 2.730183 -0.401231 8 7 0 -3.486638 3.731699 0.713666 9 7 0 8.625019 0.979103 -1.666830 10 6 0 -1.548491 -0.219672 -0.143565 11 6 0 -0.888591 -1.574669 0.260128 12 6 0 -1.410697 0.799487 1.010313 13 6 0 -3.027496 -0.455817 -0.472250 14 6 0 -0.801808 -2.523290 -0.936537 15 6 0 0.472855 -1.397998 0.874656 16 6 0 -3.961874 -0.871109 0.476152 17 6 0 -3.506026 -0.266425 -1.770074 18 6 0 2.642428 -0.977846 1.065742 19 6 0 -5.299028 -1.089459 0.191721 20 6 0 -4.839476 -0.473305 -2.106977 21 6 0 -3.113882 2.640298 1.359466 22 6 0 2.393891 -1.320058 2.371694 23 6 0 -5.716085 -0.881636 -1.114386 24 6 0 3.935410 -0.568209 0.499881 25 6 0 -2.659998 3.737379 -0.356178 26 6 0 5.118499 -0.610072 1.251137 27 6 0 3.993887 -0.121219 -0.827452 28 6 0 6.324519 -0.212829 0.699306 29 6 0 5.195570 0.277646 -1.389805 30 6 0 6.370475 0.235319 -0.628194 31 6 0 7.613576 0.645440 -1.201617 32 1 0 -1.537101 -2.017815 1.022846 33 1 0 -0.349852 1.024246 1.148826 34 1 0 -1.820086 0.405597 1.940707 35 1 0 -0.139138 -2.106848 -1.696450 36 1 0 -1.790170 -2.680224 -1.376171 37 1 0 -0.406791 -3.491972 -0.619593 38 1 0 -1.040629 1.219520 -1.328226 39 1 0 -2.795527 0.044815 -2.527638 40 1 0 -5.988119 -1.409993 0.963789 41 1 0 -5.199839 -0.323444 -3.118363 42 1 0 -3.530517 2.262043 2.282756 43 1 0 3.076461 -1.352376 3.208768 44 1 0 -2.679221 4.499902 -1.122590 45 1 0 5.104012 -0.963587 2.277029 46 1 0 3.078092 -0.091461 -1.407342 47 1 0 7.235377 -0.249777 1.287312 48 1 0 5.231971 0.623988 -2.417287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429695 0.000000 3 F 8.734561 4.675539 0.000000 4 O 4.609352 4.267315 6.290230 0.000000 5 N 5.067194 3.588738 6.182385 2.933906 0.000000 6 N 2.560303 5.325213 8.705473 3.118439 4.789048 7 N 5.928320 4.715979 6.529382 2.780363 1.349053 8 N 7.147303 4.921924 6.333165 4.780968 2.188577 9 N 9.349271 12.824642 15.766289 9.521540 11.043368 10 C 3.857283 2.896126 5.667770 1.402482 2.473289 11 C 2.832782 3.102001 6.358984 2.388754 3.834211 12 C 3.665183 2.951436 6.380926 2.403803 1.447121 13 C 5.008015 2.370424 4.134501 2.416696 2.905431 14 C 3.915739 4.115207 6.383981 2.805288 5.017810 15 C 1.748805 4.142440 7.825306 3.020234 4.295545 16 C 5.219489 1.351960 3.588067 3.733348 3.453300 17 C 6.246463 3.614229 3.609614 2.743686 3.661165 18 C 2.536726 6.244195 9.960373 4.387907 5.634478 19 C 6.523755 2.333454 2.342443 4.863129 4.494850 20 C 7.389499 4.108642 2.352991 4.132008 4.657515 21 C 5.947503 3.766789 6.059015 4.199026 1.342021 22 C 1.712040 5.994181 10.134329 5.132105 5.852649 23 C 7.483442 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619444 11.117261 5.178566 6.582106 25 C 7.068150 5.334268 6.576538 4.018176 2.086736 26 C 4.704933 8.708732 12.420813 6.546542 7.712753 27 C 4.969414 8.042160 11.055175 4.889838 6.650982 28 C 6.078748 9.981175 13.522844 7.464907 8.725751 29 C 6.287353 9.403320 12.274991 6.057883 7.799528 30 C 6.764199 10.298879 13.462026 7.259751 8.769361 31 C 8.189405 11.688165 14.720730 8.483559 10.004266 32 H 2.771391 2.348802 6.057476 3.301219 4.101926 33 H 3.280638 3.887445 7.436180 2.584532 2.072617 34 H 3.389968 2.297503 6.352432 3.351280 2.058501 35 H 4.375198 4.966555 6.945495 2.513158 5.177911 36 H 4.787010 3.935438 5.451735 3.087185 5.164517 37 H 3.825623 4.626632 7.066659 3.836228 5.931731 38 H 5.200453 4.596664 6.393550 0.976308 2.442041 39 H 6.453107 4.490037 4.496949 2.319050 3.863004 40 H 6.926575 2.570928 2.606772 5.836015 5.193561 41 H 8.345134 5.192463 2.595223 4.753358 5.457928 42 H 5.849398 3.383256 6.078191 4.871258 2.131552 43 H 2.448005 6.803278 11.093052 6.176074 6.675358 44 H 8.004607 6.337531 7.070047 4.613899 3.127819 45 H 4.437425 8.683928 12.658485 7.045930 7.964183 46 H 4.894124 7.420127 10.130448 3.957434 5.991176 47 H 6.781159 10.840309 14.517092 8.505257 9.634648 48 H 7.110464 9.880860 12.394875 6.211183 8.102226 6 7 8 9 10 6 N 0.000000 7 N 5.075231 0.000000 8 N 6.943186 2.253878 0.000000 9 N 7.604908 10.649692 12.646572 0.000000 10 C 3.219250 2.972023 4.483814 10.356529 0.000000 11 C 2.491624 4.450357 5.925629 10.037115 1.560273 12 C 3.559353 2.423657 3.604913 10.388212 1.545674 13 C 4.661389 3.413872 4.376356 11.801149 1.533380 14 C 3.018150 5.374787 7.004025 10.082913 2.548136 15 C 1.296870 4.883670 6.482074 8.863833 2.551679 16 C 5.512244 4.289399 4.633368 12.901377 2.575429 17 C 5.488157 3.708501 4.706839 12.195255 2.545518 18 C 1.375774 5.972033 7.737520 6.862069 4.427308 19 C 6.842444 5.211719 5.176943 14.199022 3.864644 20 C 6.823319 4.731895 5.241017 13.549754 3.840560 21 C 6.034880 2.196816 1.321802 12.236005 3.590122 22 C 2.312933 6.458267 7.927794 7.773209 4.804139 23 C 7.385945 5.372562 5.440134 14.471862 4.330072 24 C 2.450605 6.680055 8.580309 5.392702 5.532511 25 C 6.384505 1.323087 1.352011 11.690915 4.115690 26 C 3.739416 7.861149 9.653405 4.830702 6.822489 27 C 2.824108 6.474448 8.554431 4.833492 5.585280 28 C 4.872731 8.713923 10.574417 3.508789 7.918002 29 C 4.208616 7.481652 9.577882 3.511396 6.876249 30 C 5.065918 8.548974 10.544569 2.591321 7.946817 31 C 6.460889 9.677944 11.679386 1.162226 9.263443 32 H 3.327503 4.964101 6.078914 10.930899 2.143353 33 H 2.938288 2.724912 4.166425 9.406288 2.157392 34 H 4.033123 3.299797 3.917394 11.065417 2.192923 35 H 2.781684 5.276703 7.148639 9.291631 2.821199 36 H 4.054895 5.497562 6.954005 11.043157 2.762616 37 H 3.255143 6.380665 7.965203 10.132167 3.498290 38 H 3.768584 1.929495 4.057503 9.674564 1.931999 39 H 5.257672 3.566161 4.957499 11.490985 2.703490 40 H 7.575243 6.042998 5.723370 15.039007 4.727938 41 H 7.566270 5.314560 5.836411 13.961743 4.710895 42 H 6.384206 3.225917 2.150315 12.845319 3.996795 43 H 3.356427 7.315092 8.668773 7.745563 5.823344 44 H 7.090820 2.102299 2.147998 11.852344 4.950901 45 H 4.102824 8.278086 9.914085 5.632545 7.118180 46 H 2.440302 5.727218 7.887389 5.655249 4.797795 47 H 5.840379 9.665784 11.451761 3.488295 8.899700 48 H 4.838611 7.615399 9.771125 3.493145 7.201128 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073060 0.000000 15 C 1.504125 2.897431 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835546 4.483664 17 C 3.561487 3.641034 1.396141 3.619533 4.909842 18 C 3.670600 4.426037 5.897963 4.273205 2.218127 19 C 4.437574 4.399696 2.449942 4.853229 5.820329 20 C 4.735576 4.805624 2.440473 4.677086 6.161660 21 C 4.891463 2.532061 3.598412 6.105732 5.422873 22 C 3.911295 4.562972 6.182747 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184281 6.521188 24 C 4.933703 5.541840 7.031339 5.322300 3.580264 25 C 5.633433 3.472645 4.210869 6.556345 6.140180 26 C 6.164225 6.683955 8.327730 6.595177 4.727005 27 C 5.209025 5.782267 7.038320 5.364749 4.114001 28 C 7.353668 7.807372 9.428243 7.668034 5.973051 29 C 6.570416 7.048096 8.306546 6.634700 5.499055 30 C 7.533870 7.971802 9.424640 7.690685 6.301444 31 C 8.907998 9.292678 10.722741 8.996099 7.712097 32 H 1.094844 2.820163 2.626105 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139808 2.572796 34 H 2.759254 1.090128 2.832354 4.230107 3.105962 35 H 2.161733 4.170157 3.545022 1.090882 2.736346 36 H 2.170846 4.236472 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093086 2.718692 38 H 3.217681 2.404609 2.736255 3.770819 3.740951 39 H 3.745767 3.873549 2.128160 3.619624 4.933521 40 H 5.150480 5.082988 3.426069 5.634580 6.461600 41 H 5.618418 5.715290 3.426151 5.379810 7.019852 42 H 5.078500 2.872598 3.902544 6.380370 5.604073 43 H 4.946265 5.440432 7.184150 5.796168 3.496988 44 H 6.482182 4.455503 5.010328 7.272175 6.979241 45 H 6.352370 6.866908 8.598709 6.902057 4.858290 46 H 4.551366 5.175719 6.187516 4.603159 3.701596 47 H 8.295137 8.713913 10.414657 8.643536 6.871711 48 H 7.033059 7.476917 8.553827 6.964515 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631426 6.808191 0.000000 19 C 1.384398 2.782244 7.990187 0.000000 20 C 2.756989 1.390824 8.142456 2.423808 0.000000 21 C 3.718778 4.289153 6.805318 4.477675 4.968745 22 C 6.647585 7.285150 1.372732 7.999154 8.549683 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903127 7.785804 1.469627 9.254270 9.154417 25 C 4.860639 4.329585 7.236776 5.528384 5.054234 26 C 9.117122 9.144848 2.510091 10.482225 10.509848 27 C 8.096657 7.560313 2.478797 9.398642 8.932495 28 C 10.309850 10.136090 3.778534 11.667603 11.514246 29 C 9.415956 8.726878 3.758258 10.700785 10.088628 30 C 10.449938 9.954944 4.270775 11.773045 11.329252 31 C 11.794316 11.171401 5.699850 13.102924 12.535940 32 H 2.737395 3.839849 4.307184 3.962917 4.804892 33 H 4.134194 4.488568 3.601252 5.466090 5.744531 34 H 2.891739 4.130848 4.753263 4.170992 5.125712 35 H 4.567337 3.837775 4.079394 5.587910 4.993013 36 H 3.379394 2.987600 5.339378 4.159436 3.834428 37 H 4.550626 4.618769 4.296385 5.510380 5.565372 38 H 4.019973 2.912292 4.911660 5.076966 4.231235 39 H 3.349931 1.084243 6.597694 3.866395 2.150147 40 H 2.152639 3.865559 8.641961 1.083364 3.409746 41 H 3.840968 2.165672 8.912694 3.399011 1.084077 42 H 3.642324 4.776943 7.076953 4.328120 5.335284 43 H 7.565512 8.324500 2.218383 8.906207 9.575593 44 H 5.748820 4.880647 7.944462 6.311240 5.510763 45 H 9.243484 9.539279 2.743504 10.610730 10.878090 46 H 7.329156 6.596423 2.663010 8.586567 7.957586 47 H 11.243775 11.168063 4.655573 12.610183 12.544850 48 H 9.753671 8.807061 4.626348 10.983841 10.135798 21 22 23 24 25 21 C 0.000000 22 C 6.858905 0.000000 23 C 5.029455 8.838363 0.000000 24 C 7.792684 2.538748 9.790579 0.000000 25 C 2.086392 7.652499 5.590155 7.922773 0.000000 26 C 8.851482 3.030383 11.093135 1.402083 9.054767 27 C 7.932779 3.772498 9.743927 1.401797 7.706171 28 C 9.882285 4.412785 12.194790 2.423614 9.871156 29 C 9.065739 4.954891 10.976520 2.423714 8.645698 30 C 9.984375 5.218405 12.147793 2.801384 9.689574 31 C 11.207898 6.623960 13.417132 4.230478 10.762025 32 H 4.929256 4.214137 4.829345 5.685352 6.023691 33 H 3.208716 3.810418 6.127884 4.617414 3.868191 34 H 2.646816 4.573974 5.115600 6.012488 4.133025 35 H 6.381467 4.856446 5.739536 4.877830 6.504310 36 H 6.127306 5.779525 4.326229 6.384548 6.556113 37 H 6.989260 4.637761 5.936942 5.353161 7.576929 38 H 3.679766 5.651087 5.130348 5.594543 3.147515 39 H 4.684812 7.266113 3.374203 7.405889 4.285864 40 H 4.982234 8.499905 2.161476 9.969967 6.270099 41 H 5.760724 9.423306 2.143365 9.828752 5.529082 42 H 1.081261 6.923725 5.118593 8.181017 3.146171 43 H 7.594848 1.080574 9.809186 2.948013 8.457033 44 H 3.131719 8.474575 6.179284 8.489494 1.081295 45 H 9.020182 2.735103 11.339440 2.163379 9.450540 46 H 7.311517 4.032207 8.834463 2.144710 6.977867 47 H 10.745460 5.075567 13.187409 3.407526 10.794300 48 H 9.379907 5.896470 11.127640 3.407679 8.730668 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806678 6.132904 8.072652 7.511251 8.386435 33 H 5.708268 4.907732 6.802914 6.144409 6.995927 34 H 7.046351 6.460846 8.261847 7.767118 8.585659 35 H 6.210584 4.666881 7.148833 5.851406 7.000141 36 H 7.675805 6.348615 8.731770 7.586155 8.698045 37 H 6.506444 5.547176 7.602816 6.796301 7.734605 38 H 6.923537 5.233995 7.772252 6.307226 7.508871 39 H 8.794306 7.001025 9.677540 8.075055 9.362679 40 H 11.139094 10.223010 12.373528 11.552595 12.568863 41 H 11.209049 9.477012 12.140743 10.555271 11.848431 42 H 9.171628 8.483513 10.283678 9.673166 10.517171 43 H 2.924595 4.318390 4.259794 5.319255 5.300338 44 H 9.620336 8.122330 10.324557 8.939306 10.016391 45 H 1.085191 3.402906 2.131311 3.872302 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872469 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311694 3.267960 0.000000 34 H 9.946140 2.606813 1.780840 0.000000 35 H 8.241633 3.058889 4.236005 4.729363 0.000000 36 H 9.976019 2.501623 4.708845 4.530438 1.776864 37 H 9.043408 2.479586 4.850440 4.872739 1.774776 38 H 8.674149 4.031669 2.578971 3.457737 3.465977 39 H 10.510400 4.294650 4.522941 4.587783 3.518086 40 H 13.925513 4.492716 6.144088 4.650079 6.463209 41 H 12.992161 5.782400 6.599056 6.127676 5.550951 42 H 11.787497 4.886539 3.596467 2.547344 6.813424 43 H 6.635373 5.148400 4.650948 5.354870 5.913584 44 H 10.991124 6.956146 4.760828 5.185097 7.101442 45 H 4.581251 6.840230 5.913455 7.066181 6.677290 46 H 4.599561 5.560275 4.419230 5.953876 3.807353 47 H 2.671930 8.952780 7.692725 9.102630 8.169151 48 H 2.674015 8.039526 6.635821 8.292848 6.068433 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971412 4.806461 0.000000 39 H 3.124494 4.674993 2.428618 0.000000 40 H 4.971085 6.163843 6.053539 4.949664 0.000000 41 H 4.496164 6.265519 4.783760 2.503055 4.297202 42 H 6.390819 7.161703 4.508391 5.347542 4.611218 43 H 6.816814 5.600649 6.644501 8.326989 9.338623 44 H 7.239402 8.323882 3.672626 4.672846 7.087217 45 H 7.988896 6.719532 7.451203 9.300775 11.178517 46 H 5.513859 4.932387 4.323053 5.981056 9.463455 47 H 9.719142 8.517679 8.802962 10.735906 13.278239 48 H 7.830211 7.208916 6.394234 8.049121 11.893662 41 42 43 44 45 41 H 0.000000 42 H 6.216387 0.000000 43 H 10.468450 7.587733 0.000000 44 H 5.796662 4.162823 9.281040 0.000000 45 H 11.648578 9.217365 2.265007 10.098804 0.000000 46 H 8.456095 7.926507 4.785225 7.369420 4.294129 47 H 13.192801 11.099758 4.712144 11.254614 2.455969 48 H 10.498180 10.077442 6.340721 8.904264 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757830 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188458952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3355 2825. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3489 3064. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000330 -0.000001385 -0.000000845 2 9 0.000000152 -0.000001073 -0.000000346 3 9 -0.000000032 0.000000302 -0.000000170 4 8 0.000000001 0.000000576 0.000000324 5 7 -0.000000122 -0.000000341 0.000001259 6 7 0.000000026 -0.000000028 -0.000000564 7 7 -0.000000380 -0.000000031 0.000001308 8 7 -0.000000405 -0.000000884 0.000002000 9 7 -0.000000139 0.000001311 0.000000127 10 6 -0.000000153 -0.000000024 -0.000000096 11 6 0.000000104 -0.000000174 -0.000000739 12 6 0.000000020 -0.000000629 0.000000532 13 6 0.000000020 0.000000038 0.000000036 14 6 0.000000104 0.000000446 -0.000001126 15 6 0.000000076 -0.000000398 -0.000000702 16 6 0.000000156 -0.000000456 -0.000000279 17 6 -0.000000056 0.000000691 0.000000147 18 6 0.000000200 -0.000000483 -0.000000559 19 6 0.000000066 -0.000000423 -0.000000227 20 6 -0.000000000 0.000000792 -0.000000003 21 6 -0.000000084 -0.000000764 0.000001608 22 6 0.000000107 -0.000000909 -0.000000736 23 6 -0.000000051 0.000000181 -0.000000075 24 6 0.000000055 -0.000000042 -0.000000389 25 6 0.000000115 0.000000271 0.000002167 26 6 0.000000034 -0.000000333 -0.000000523 27 6 -0.000000028 0.000000607 -0.000000105 28 6 0.000000068 0.000000061 -0.000000399 29 6 -0.000000074 0.000000994 -0.000000134 30 6 -0.000000103 0.000000627 -0.000000048 31 6 -0.000000044 0.000001070 -0.000000012 32 1 0.000000154 -0.000000578 -0.000000889 33 1 0.000000025 -0.000000640 0.000000562 34 1 0.000000064 -0.000001052 0.000000336 35 1 0.000000022 0.000000821 -0.000001000 36 1 0.000000082 0.000000564 -0.000001216 37 1 0.000000186 0.000000262 -0.000001685 38 1 -0.000000192 0.000000613 0.000000727 39 1 -0.000000168 0.000001104 0.000000182 40 1 0.000000105 -0.000000835 -0.000000385 41 1 -0.000000132 0.000001253 0.000000136 42 1 0.000000030 -0.000001379 0.000001318 43 1 0.000000195 -0.000001430 -0.000000761 44 1 -0.000000325 0.000000404 0.000002414 45 1 0.000000164 -0.000000820 -0.000000686 46 1 -0.000000093 0.000000854 -0.000000168 47 1 0.000000057 -0.000000216 -0.000000438 48 1 -0.000000135 0.000001486 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000046 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 36 DE= 4.55D-13 DEPred=-1.64D-11 R=-2.78D-02 Trust test=-2.78D-02 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00217 0.00294 0.00326 0.00527 Eigenvalues --- 0.00660 0.00983 0.01261 0.01419 0.01498 Eigenvalues --- 0.01800 0.01890 0.01997 0.02056 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02175 0.02182 Eigenvalues --- 0.02187 0.02208 0.02211 0.02223 0.02239 Eigenvalues --- 0.02249 0.02269 0.02278 0.02299 0.02427 Eigenvalues --- 0.02440 0.02518 0.02536 0.02905 0.03909 Eigenvalues --- 0.04867 0.04897 0.05435 0.05554 0.05631 Eigenvalues --- 0.05703 0.05858 0.06056 0.06563 0.06601 Eigenvalues --- 0.07386 0.08185 0.08374 0.09294 0.13037 Eigenvalues --- 0.14472 0.15016 0.15727 0.15964 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16032 0.16084 0.16167 0.16840 0.17378 Eigenvalues --- 0.18424 0.19132 0.19928 0.21822 0.22080 Eigenvalues --- 0.22504 0.22755 0.23199 0.23777 0.24069 Eigenvalues --- 0.24373 0.24691 0.24800 0.24878 0.25010 Eigenvalues --- 0.25105 0.25584 0.25850 0.26452 0.26830 Eigenvalues --- 0.27631 0.28806 0.29357 0.30882 0.31401 Eigenvalues --- 0.32082 0.33031 0.33784 0.34447 0.34502 Eigenvalues --- 0.34529 0.34535 0.34784 0.35102 0.35226 Eigenvalues --- 0.35399 0.35409 0.35427 0.35487 0.35548 Eigenvalues --- 0.35563 0.35629 0.35802 0.35887 0.36030 Eigenvalues --- 0.36306 0.40925 0.41730 0.42411 0.42615 Eigenvalues --- 0.42971 0.44052 0.44983 0.45561 0.46356 Eigenvalues --- 0.46616 0.46787 0.47564 0.47641 0.47709 Eigenvalues --- 0.48858 0.48940 0.49679 0.51468 0.52298 Eigenvalues --- 0.53570 0.53963 0.55907 0.56714 0.60772 Eigenvalues --- 0.64729 0.66330 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.61669174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44245 0.55755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 0.00000 -0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.73466 0.00000 -0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 0.00000 2.53605 R10 2.45073 0.00000 -0.00000 0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 -0.00000 0.00000 -0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 0.00000 2.19629 R16 2.94849 0.00000 0.00000 -0.00000 0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 -0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 -0.00000 0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 0.00000 2.63832 R26 2.06147 -0.00000 -0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 -0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 0.00000 2.77719 R34 2.62056 -0.00000 -0.00000 0.00000 -0.00000 2.62056 R35 2.04726 0.00000 -0.00000 0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 -0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 -0.00000 0.00000 2.64955 R41 2.64901 -0.00000 -0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 -0.00000 -0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 -0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 -0.00000 0.00000 -0.00000 2.04915 R47 2.64913 -0.00000 -0.00000 0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 -0.00000 0.00000 -0.00000 2.04997 R49 2.64713 -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 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.988907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722660 2.571857 2 9 0 -3.563212 -1.079038 1.751148 3 9 0 -7.003420 -1.085904 -1.415172 4 8 0 -0.861049 0.261827 -1.267190 5 7 0 -2.107424 2.032400 0.712563 6 7 0 1.542999 -1.031351 0.240428 7 7 0 -1.803221 2.730190 -0.401211 8 7 0 -3.486659 3.731688 0.713689 9 7 0 8.625028 0.979071 -1.666843 10 6 0 -1.548491 -0.219666 -0.143562 11 6 0 -0.888589 -1.574664 0.260124 12 6 0 -1.410702 0.799486 1.010323 13 6 0 -3.027495 -0.455813 -0.472252 14 6 0 -0.801804 -2.523279 -0.936545 15 6 0 0.472857 -1.397993 0.874653 16 6 0 -3.961874 -0.871113 0.476146 17 6 0 -3.506022 -0.266414 -1.770076 18 6 0 2.642430 -0.977841 1.065740 19 6 0 -5.299027 -1.089465 0.191710 20 6 0 -4.839471 -0.473295 -2.106983 21 6 0 -3.113897 2.640286 1.359484 22 6 0 2.393891 -1.320047 2.371694 23 6 0 -5.716081 -0.881634 -1.114397 24 6 0 3.935413 -0.568209 0.499879 25 6 0 -2.660015 3.737381 -0.356152 26 6 0 5.118495 -0.610030 1.251148 27 6 0 3.993899 -0.121266 -0.827470 28 6 0 6.324516 -0.212795 0.699314 29 6 0 5.195584 0.277590 -1.389826 30 6 0 6.370481 0.235303 -0.628202 31 6 0 7.613585 0.645415 -1.201627 32 1 0 -1.537098 -2.017814 1.022841 33 1 0 -0.349858 1.024248 1.148838 34 1 0 -1.820091 0.405590 1.940714 35 1 0 -0.139137 -2.106832 -1.696457 36 1 0 -1.790166 -2.680216 -1.376178 37 1 0 -0.406783 -3.491962 -0.619605 38 1 0 -1.040631 1.219534 -1.328213 39 1 0 -2.795522 0.044833 -2.527636 40 1 0 -5.988119 -1.410005 0.963774 41 1 0 -5.199831 -0.323429 -3.118370 42 1 0 -3.530531 2.262024 2.282770 43 1 0 3.076460 -1.352365 3.208769 44 1 0 -2.679241 4.499909 -1.122560 45 1 0 5.104002 -0.963504 2.277055 46 1 0 3.078109 -0.091539 -1.407370 47 1 0 7.235369 -0.249710 1.287331 48 1 0 5.231992 0.623894 -2.417321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429696 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609346 4.267314 6.290231 0.000000 5 N 5.067185 3.588736 6.182383 2.933906 0.000000 6 N 2.560303 5.325217 8.705473 3.118440 4.789057 7 N 5.928312 4.715976 6.529377 2.780364 1.349053 8 N 7.147294 4.921917 6.333156 4.780967 2.188577 9 N 9.349272 12.824651 15.766289 9.521545 11.043396 10 C 3.857278 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665175 2.951436 6.380926 2.403802 1.447121 13 C 5.008013 2.370424 4.134501 2.416696 2.905429 14 C 3.915743 4.115203 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020232 4.295547 16 C 5.219489 1.351960 3.588067 3.733348 3.453298 17 C 6.246461 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960373 4.387904 5.634483 19 C 6.523756 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657514 21 C 5.947494 3.766783 6.059010 4.199025 1.342021 22 C 1.712040 5.994183 10.134329 5.132098 5.852645 23 C 7.483443 3.589591 1.337698 4.990209 4.985156 24 C 3.977949 7.619449 11.117262 5.178566 6.582118 25 C 7.068142 5.334264 6.576532 4.018177 2.086736 26 C 4.704933 8.708732 12.420811 6.546534 7.712744 27 C 4.969415 8.042172 11.055178 4.889850 6.651025 28 C 6.078748 9.981177 13.522842 7.464901 8.725749 29 C 6.287354 9.403333 12.274993 6.057895 7.799572 30 C 6.764199 10.298886 13.462026 7.259755 8.769383 31 C 8.189406 11.688173 14.720730 8.483563 10.004292 32 H 2.771392 2.348802 6.057478 3.301219 4.101924 33 H 3.280629 3.887446 7.436180 2.584530 2.072618 34 H 3.389960 2.297504 6.352434 3.351280 2.058501 35 H 4.375203 4.966551 6.945487 2.513159 5.177912 36 H 4.787012 3.935433 5.451730 3.087192 5.164518 37 H 3.825629 4.626631 7.066658 3.836229 5.931731 38 H 5.200446 4.596663 6.393548 0.976308 2.442041 39 H 6.453104 4.490037 4.496949 2.319051 3.863004 40 H 6.926577 2.570928 2.606772 5.836015 5.193559 41 H 8.345134 5.192463 2.595223 4.753359 5.457926 42 H 5.849389 3.383250 6.078187 4.871257 2.131552 43 H 2.448005 6.803279 11.093052 6.176067 6.675353 44 H 8.004599 6.337527 7.070039 4.613901 3.127819 45 H 4.437426 8.683923 12.658482 7.045916 7.964153 46 H 4.894125 7.420144 10.130452 3.957459 5.991243 47 H 6.781159 10.840307 14.517089 8.505247 9.634634 48 H 7.110465 9.880876 12.394878 6.211202 8.102289 6 7 8 9 10 6 N 0.000000 7 N 5.075241 0.000000 8 N 6.943196 2.253878 0.000000 9 N 7.604908 10.649724 12.646612 0.000000 10 C 3.219253 2.972023 4.483812 10.356537 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559361 2.423658 3.604913 10.388231 1.545674 13 C 4.661391 3.413869 4.376351 11.801154 1.533380 14 C 3.018148 5.374789 7.004023 10.082905 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512246 4.289396 4.633361 12.901383 2.575429 17 C 5.488157 3.708498 4.706834 12.195256 2.545518 18 C 1.375774 5.972039 7.737528 6.862069 4.427309 19 C 6.842445 5.211715 5.176935 14.199027 3.864644 20 C 6.823319 4.731891 5.241009 13.549754 3.840560 21 C 6.034889 2.196816 1.321802 12.236039 3.590121 22 C 2.312933 6.458263 7.927791 7.773210 4.804136 23 C 7.385946 5.372558 5.440126 14.471863 4.330072 24 C 2.450605 6.680068 8.580325 5.392703 5.532514 25 C 6.384515 1.323087 1.352011 11.690953 4.115689 26 C 3.739417 7.861139 9.653396 4.830702 6.822485 27 C 2.824106 6.474496 8.554483 4.833492 5.585294 28 C 4.872732 8.713921 10.574418 3.508789 7.918000 29 C 4.208614 7.481702 9.577938 3.511396 6.876263 30 C 5.065918 8.548999 10.544600 2.591322 7.946823 31 C 6.460889 9.677973 11.679423 1.162226 9.263450 32 H 3.327502 4.964099 6.078909 10.930898 2.143353 33 H 2.938299 2.724913 4.166426 9.406311 2.157392 34 H 4.033131 3.299797 3.917393 11.065436 2.192924 35 H 2.781683 5.276705 7.148638 9.291624 2.821198 36 H 4.054893 5.497565 6.954002 11.043149 2.762617 37 H 3.255136 6.380666 7.965201 10.132150 3.498290 38 H 3.768589 1.929496 4.057503 9.674578 1.931998 39 H 5.257672 3.566159 4.957495 11.490985 2.703490 40 H 7.575245 6.042994 5.723361 15.039013 4.727938 41 H 7.566269 5.314556 5.836404 13.961740 4.710895 42 H 6.384214 3.225917 2.150315 12.845351 3.996793 43 H 3.356427 7.315087 8.668769 7.745566 5.823341 44 H 7.090831 2.102299 2.147998 11.852385 4.950901 45 H 4.102828 8.278055 9.914050 5.632544 7.118170 46 H 2.440297 5.727293 7.887467 5.655249 4.797819 47 H 5.840381 9.665769 11.451746 3.488294 8.899695 48 H 4.838609 7.615470 9.771206 3.493146 7.201147 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426042 5.897964 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853225 5.820330 20 C 4.735576 4.805624 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422875 22 C 3.911294 4.562968 6.182746 4.754438 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541849 7.031341 5.322297 3.580265 25 C 5.633433 3.472645 4.210866 6.556346 6.140182 26 C 6.164227 6.683947 8.327727 6.595185 4.727006 27 C 5.209023 5.782300 7.038329 5.364731 4.114000 28 C 7.353669 7.807371 9.428241 7.668038 5.973052 29 C 6.570414 7.048128 8.306554 6.634682 5.499054 30 C 7.533870 7.971818 9.424644 7.690678 6.301444 31 C 8.907997 9.292697 10.722745 8.996092 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105964 35 H 2.161734 4.170158 3.545018 1.090882 2.736347 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379809 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604073 43 H 4.946264 5.440428 7.184148 5.796171 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979243 45 H 6.352374 6.866885 8.598701 6.902077 4.858293 46 H 4.551361 5.175770 6.187531 4.603126 3.701593 47 H 8.295140 8.713903 10.414652 8.643547 6.871712 48 H 7.033056 7.476962 8.553840 6.964488 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289151 6.805324 4.477670 4.968741 22 C 6.647585 7.285148 1.372732 7.999154 8.549681 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903130 7.785804 1.469627 9.254272 9.154416 25 C 4.860635 4.329582 7.236782 5.528379 5.054229 26 C 9.117121 9.144844 2.510091 10.482224 10.509844 27 C 8.096667 7.560317 2.478797 9.398649 8.932497 28 C 10.309850 10.136087 3.778534 11.667603 11.514242 29 C 9.415965 8.726883 3.758258 10.700792 10.088631 30 C 10.449943 9.954944 4.270775 11.773049 11.329251 31 C 11.794321 11.171402 5.699850 13.102928 12.535939 32 H 2.737396 3.839851 4.307184 3.962918 4.804894 33 H 4.134195 4.488568 3.601257 5.466090 5.744530 34 H 2.891740 4.130849 4.753268 4.170994 5.125714 35 H 4.567332 3.837770 4.079396 5.587904 4.993006 36 H 3.379389 2.987601 5.339378 4.159431 3.834427 37 H 4.550625 4.618769 4.296382 5.510378 5.565371 38 H 4.019971 2.912290 4.911660 5.076965 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642320 4.776940 7.076958 4.328115 5.335281 43 H 7.565512 8.324498 2.218383 8.906208 9.575591 44 H 5.748815 4.880643 7.944468 6.311234 5.510757 45 H 9.243479 9.539272 2.743506 10.610727 10.878085 46 H 7.329170 6.596433 2.663010 8.586578 7.957592 47 H 11.243772 11.168058 4.655574 12.610180 12.544844 48 H 9.753684 8.807069 4.626348 10.983851 10.135802 21 22 23 24 25 21 C 0.000000 22 C 6.858902 0.000000 23 C 5.029450 8.838363 0.000000 24 C 7.792698 2.538749 9.790580 0.000000 25 C 2.086392 7.652495 5.590150 7.922787 0.000000 26 C 8.851473 3.030382 11.093133 1.402083 9.054756 27 C 7.932825 3.772500 9.743931 1.401797 7.706223 28 C 9.882284 4.412785 12.194788 2.423614 9.871155 29 C 9.065788 4.954893 10.976524 2.423714 8.645754 30 C 9.984401 5.218406 12.147794 2.801384 9.689603 31 C 11.207929 6.623962 13.417133 4.230478 10.762059 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810414 6.127884 4.617425 3.868192 34 H 2.646815 4.573971 5.115602 6.012497 4.133025 35 H 6.381466 4.856451 5.739530 4.877829 6.504311 36 H 6.127304 5.779527 4.326226 6.384546 6.556114 37 H 6.989258 4.637764 5.936941 5.353153 7.576929 38 H 3.679767 5.651081 5.130346 5.594548 3.147516 39 H 4.684810 7.266109 3.374203 7.405887 4.285862 40 H 4.982229 8.499907 2.161475 9.969971 6.270093 41 H 5.760721 9.423304 2.143365 9.828750 5.529077 42 H 1.081261 6.923721 5.118589 8.181030 3.146171 43 H 7.594843 1.080574 9.809185 2.948014 8.457028 44 H 3.131719 8.474571 6.179277 8.489509 1.081295 45 H 9.020150 2.735102 11.339437 2.163380 9.450505 46 H 7.311586 4.032209 8.834470 2.144710 6.977947 47 H 10.745446 5.075567 13.187406 3.407526 10.794283 48 H 9.379976 5.896472 11.127646 3.407679 8.730749 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806680 6.132901 8.072653 7.511248 8.386435 33 H 5.708259 4.907772 6.802912 6.144448 6.995946 34 H 7.046344 6.460875 8.261846 7.767147 8.585674 35 H 6.210595 4.666862 7.148840 5.851388 7.000136 36 H 7.675813 6.348600 8.731775 7.586139 8.698039 37 H 6.506454 5.547144 7.602820 6.796270 7.734591 38 H 6.923528 5.234022 7.772247 6.307252 7.508882 39 H 8.794301 7.001029 9.677535 8.075058 9.362679 40 H 11.139094 10.223018 12.373529 11.552602 12.568867 41 H 11.209045 9.477013 12.140738 10.555271 11.848428 42 H 9.171619 8.483556 10.283677 9.673212 10.517196 43 H 2.924594 4.318394 4.259794 5.319259 5.300341 44 H 9.620325 8.122385 10.324555 8.939366 10.016422 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311716 3.267959 0.000000 34 H 9.946158 2.606811 1.780840 0.000000 35 H 8.241627 3.058889 4.236008 4.729364 0.000000 36 H 9.976012 2.501622 4.708847 4.530437 1.776864 37 H 9.043392 2.479587 4.850441 4.872739 1.774776 38 H 8.674162 4.031669 2.578970 3.457737 3.465978 39 H 10.510400 4.294652 4.522940 4.587784 3.518083 40 H 13.925518 4.492717 6.144089 4.650081 6.463202 41 H 12.992158 5.782403 6.599055 6.127678 5.550944 42 H 11.787526 4.886533 3.596467 2.547343 6.813421 43 H 6.635376 5.148400 4.650942 5.354866 5.913588 44 H 10.991161 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840236 5.913427 7.066159 6.677312 46 H 4.599562 5.560270 4.419292 5.953921 3.807316 47 H 2.671930 8.952783 7.692712 9.102620 8.169164 48 H 2.674016 8.039521 6.635873 8.292888 6.068404 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971078 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390814 7.161699 4.508391 5.347540 4.611213 43 H 6.816815 5.600652 6.644495 8.326985 9.338625 44 H 7.239404 8.323883 3.672628 4.672843 7.087210 45 H 7.988915 6.719560 7.451183 9.300768 11.178515 46 H 5.513831 4.932335 4.323101 5.981065 9.463465 47 H 9.719153 8.517693 8.802950 10.735899 13.278238 48 H 7.830187 7.208872 6.394274 8.049128 11.893672 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468447 7.587728 0.000000 44 H 5.796656 4.162823 9.281035 0.000000 45 H 11.648574 9.217332 2.265001 10.098768 0.000000 46 H 8.456098 7.926571 4.785230 7.369504 4.294129 47 H 13.192795 11.099744 4.712143 11.254597 2.455969 48 H 10.498182 10.077506 6.340725 8.904353 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186641089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1621 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2337 1765. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 -0.000001217 -0.000000856 2 9 0.000000140 -0.000001091 -0.000000318 3 9 0.000000017 0.000000300 -0.000000155 4 8 -0.000000082 0.000000592 0.000000216 5 7 -0.000000005 -0.000000505 0.000001050 6 7 0.000000039 -0.000000035 -0.000000502 7 7 -0.000000205 0.000000174 0.000001621 8 7 -0.000000135 -0.000000400 0.000002088 9 7 -0.000000083 0.000001355 0.000000103 10 6 0.000000042 -0.000000013 0.000000014 11 6 0.000000134 -0.000000200 -0.000000679 12 6 -0.000000006 -0.000000568 0.000000529 13 6 0.000000040 0.000000057 -0.000000036 14 6 0.000000101 0.000000415 -0.000001172 15 6 0.000000119 -0.000000431 -0.000000702 16 6 0.000000042 -0.000000491 -0.000000145 17 6 -0.000000115 0.000000678 0.000000017 18 6 0.000000109 -0.000000356 -0.000000580 19 6 0.000000037 -0.000000408 -0.000000275 20 6 -0.000000091 0.000000759 0.000000061 21 6 -0.000000119 -0.000000932 0.000001509 22 6 0.000000199 -0.000001092 -0.000000748 23 6 0.000000004 0.000000228 -0.000000142 24 6 0.000000036 -0.000000022 -0.000000458 25 6 -0.000000274 -0.000000135 0.000001958 26 6 0.000000139 -0.000000339 -0.000000516 27 6 0.000000025 0.000000672 -0.000000228 28 6 0.000000083 0.000000062 -0.000000551 29 6 0.000000054 0.000001003 0.000000045 30 6 0.000000029 0.000000711 -0.000000187 31 6 -0.000000447 0.000000916 0.000000172 32 1 0.000000149 -0.000000605 -0.000000887 33 1 -0.000000025 -0.000000615 0.000000574 34 1 0.000000057 -0.000001091 0.000000352 35 1 0.000000036 0.000000835 -0.000001003 36 1 0.000000077 0.000000575 -0.000001216 37 1 0.000000167 0.000000281 -0.000001684 38 1 -0.000000144 0.000000577 0.000000706 39 1 -0.000000123 0.000001094 0.000000208 40 1 0.000000125 -0.000000833 -0.000000371 41 1 -0.000000124 0.000001249 0.000000149 42 1 -0.000000056 -0.000001377 0.000001409 43 1 0.000000239 -0.000001443 -0.000000761 44 1 -0.000000324 0.000000402 0.000002443 45 1 0.000000157 -0.000000885 -0.000000666 46 1 -0.000000070 0.000000898 -0.000000126 47 1 0.000000029 -0.000000262 -0.000000434 48 1 -0.000000180 0.000001514 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000046 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 DE= 1.41D-11 DEPred=-1.99D-11 R=-7.09D-01 Trust test=-7.09D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00135 0.00249 0.00283 0.00315 0.00534 Eigenvalues --- 0.00680 0.00980 0.01261 0.01433 0.01504 Eigenvalues --- 0.01802 0.01889 0.01974 0.02056 0.02074 Eigenvalues --- 0.02136 0.02143 0.02171 0.02174 0.02182 Eigenvalues --- 0.02186 0.02202 0.02211 0.02220 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02302 0.02432 Eigenvalues --- 0.02451 0.02511 0.02522 0.02907 0.03904 Eigenvalues --- 0.04846 0.04898 0.05401 0.05551 0.05629 Eigenvalues --- 0.05703 0.05867 0.06046 0.06556 0.06608 Eigenvalues --- 0.07420 0.08127 0.08369 0.09286 0.13033 Eigenvalues --- 0.14423 0.15105 0.15685 0.15965 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16033 0.16088 0.16171 0.16818 0.17384 Eigenvalues --- 0.18400 0.19099 0.20056 0.21874 0.22086 Eigenvalues --- 0.22510 0.22747 0.23170 0.23782 0.24029 Eigenvalues --- 0.24378 0.24702 0.24777 0.24885 0.25005 Eigenvalues --- 0.25097 0.25576 0.25847 0.26484 0.26761 Eigenvalues --- 0.27642 0.28809 0.29354 0.30889 0.31348 Eigenvalues --- 0.32075 0.33065 0.33724 0.34435 0.34498 Eigenvalues --- 0.34532 0.34535 0.34782 0.35049 0.35224 Eigenvalues --- 0.35403 0.35410 0.35413 0.35487 0.35547 Eigenvalues --- 0.35558 0.35628 0.35808 0.35891 0.36036 Eigenvalues --- 0.36302 0.40789 0.41709 0.42431 0.42745 Eigenvalues --- 0.42994 0.44078 0.44950 0.45566 0.46270 Eigenvalues --- 0.46545 0.46785 0.47534 0.47643 0.47700 Eigenvalues --- 0.48859 0.48954 0.49631 0.51439 0.52181 Eigenvalues --- 0.53561 0.53902 0.55896 0.56724 0.60733 Eigenvalues --- 0.64680 0.66384 1.26431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.11721641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45537 0.54463 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 3.30476 -0.00000 -0.00000 0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 -0.00000 0.00000 3.23529 R3 2.55483 0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 -0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.73466 -0.00000 -0.00000 0.00000 -0.00000 2.73466 R9 2.53605 0.00000 -0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 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-3.13969 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D119 3.13668 -0.00000 -0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 -0.00000 0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.132359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722661 2.571860 2 9 0 -3.563212 -1.079033 1.751151 3 9 0 -7.003420 -1.085906 -1.415170 4 8 0 -0.861048 0.261822 -1.267191 5 7 0 -2.107422 2.032402 0.712558 6 7 0 1.542998 -1.031351 0.240430 7 7 0 -1.803218 2.730188 -0.401218 8 7 0 -3.486657 3.731690 0.713677 9 7 0 8.625025 0.979079 -1.666841 10 6 0 -1.548491 -0.219667 -0.143561 11 6 0 -0.888589 -1.574664 0.260128 12 6 0 -1.410701 0.799488 1.010321 13 6 0 -3.027494 -0.455814 -0.472251 14 6 0 -0.801805 -2.523283 -0.936538 15 6 0 0.472857 -1.397993 0.874656 16 6 0 -3.961874 -0.871111 0.476147 17 6 0 -3.506022 -0.266418 -1.770076 18 6 0 2.642430 -0.977842 1.065741 19 6 0 -5.299027 -1.089463 0.191712 20 6 0 -4.839470 -0.473300 -2.106982 21 6 0 -3.113896 2.640289 1.359475 22 6 0 2.393892 -1.320048 2.371695 23 6 0 -5.716080 -0.881636 -1.114396 24 6 0 3.935413 -0.568209 0.499880 25 6 0 -2.660011 3.737380 -0.356163 26 6 0 5.118499 -0.610053 1.251140 27 6 0 3.993894 -0.121242 -0.827462 28 6 0 6.324519 -0.212816 0.699307 29 6 0 5.195577 0.277617 -1.389817 30 6 0 6.370479 0.235308 -0.628201 31 6 0 7.613582 0.645422 -1.201626 32 1 0 -1.537098 -2.017812 1.022846 33 1 0 -0.349857 1.024249 1.148835 34 1 0 -1.820091 0.405594 1.940712 35 1 0 -0.139138 -2.106838 -1.696452 36 1 0 -1.790168 -2.680220 -1.376170 37 1 0 -0.406785 -3.491965 -0.619596 38 1 0 -1.040629 1.219530 -1.328216 39 1 0 -2.795521 0.044827 -2.527637 40 1 0 -5.988119 -1.410001 0.963777 41 1 0 -5.199830 -0.323436 -3.118370 42 1 0 -3.530532 2.262029 2.282762 43 1 0 3.076462 -1.352365 3.208770 44 1 0 -2.679237 4.499906 -1.122572 45 1 0 5.104009 -0.963548 2.277040 46 1 0 3.078100 -0.091498 -1.407355 47 1 0 7.235376 -0.249750 1.287317 48 1 0 5.231981 0.623940 -2.417305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609347 4.267314 6.290231 0.000000 5 N 5.067190 3.588736 6.182383 2.933906 0.000000 6 N 2.560303 5.325217 8.705472 3.118438 4.789056 7 N 5.928316 4.715977 6.529378 2.780364 1.349053 8 N 7.147299 4.921916 6.333154 4.780967 2.188577 9 N 9.349272 12.824649 15.766286 9.521541 11.043389 10 C 3.857280 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665179 2.951435 6.380926 2.403802 1.447121 13 C 5.008015 2.370424 4.134501 2.416697 2.905429 14 C 3.915741 4.115203 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246463 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960373 4.387904 5.634483 19 C 6.523758 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947500 3.766782 6.059008 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132099 5.852648 23 C 7.483444 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619449 11.117261 5.178564 6.582117 25 C 7.068146 5.334264 6.576533 4.018176 2.086736 26 C 4.704933 8.708735 12.420812 6.546537 7.712754 27 C 4.969414 8.042167 11.055174 4.889842 6.651007 28 C 6.078748 9.981179 13.522842 7.464903 8.725756 29 C 6.287353 9.403328 12.274990 6.057887 7.799555 30 C 6.764199 10.298885 13.462024 7.259752 8.769378 31 C 8.189405 11.688171 14.720728 8.483560 10.004285 32 H 2.771392 2.348802 6.057478 3.301219 4.101924 33 H 3.280633 3.887445 7.436180 2.584530 2.072618 34 H 3.389965 2.297504 6.352434 3.351280 2.058501 35 H 4.375202 4.966551 6.945486 2.513159 5.177912 36 H 4.787011 3.935432 5.451730 3.087192 5.164518 37 H 3.825626 4.626631 7.066658 3.836229 5.931731 38 H 5.200448 4.596663 6.393549 0.976308 2.442041 39 H 6.453106 4.490037 4.496949 2.319051 3.863003 40 H 6.926579 2.570928 2.606772 5.836015 5.193559 41 H 8.345135 5.192463 2.595223 4.753359 5.457927 42 H 5.849395 3.383248 6.078184 4.871256 2.131552 43 H 2.448005 6.803281 11.093054 6.176067 6.675356 44 H 8.004603 6.337527 7.070040 4.613900 3.127819 45 H 4.437426 8.683929 12.658484 7.045922 7.964174 46 H 4.894124 7.420136 10.130447 3.957445 5.991212 47 H 6.781159 10.840312 14.517090 8.505251 9.634648 48 H 7.110464 9.880869 12.394873 6.211191 8.102262 6 7 8 9 10 6 N 0.000000 7 N 5.075239 0.000000 8 N 6.943195 2.253878 0.000000 9 N 7.604908 10.649715 12.646603 0.000000 10 C 3.219252 2.972023 4.483812 10.356534 0.000000 11 C 2.491624 4.450357 5.925627 10.037114 1.560273 12 C 3.559360 2.423658 3.604913 10.388227 1.545674 13 C 4.661390 3.413870 4.376350 11.801151 1.533380 14 C 3.018148 5.374789 7.004022 10.082907 2.548136 15 C 1.296870 4.883672 6.482076 8.863832 2.551679 16 C 5.512246 4.289396 4.633360 12.901381 2.575429 17 C 5.488156 3.708498 4.706832 12.195253 2.545518 18 C 1.375774 5.972038 7.737529 6.862069 4.427308 19 C 6.842445 5.211716 5.176933 14.199024 3.864644 20 C 6.823318 4.731892 5.241008 13.549751 3.840560 21 C 6.034888 2.196816 1.321802 12.236032 3.590120 22 C 2.312933 6.458265 7.927795 7.773209 4.804137 23 C 7.385945 5.372559 5.440124 14.471861 4.330072 24 C 2.450605 6.680066 8.580324 5.392702 5.532513 25 C 6.384513 1.323087 1.352011 11.690943 4.115689 26 C 3.739416 7.861149 9.653409 4.830702 6.822488 27 C 2.824107 6.474476 8.554463 4.833491 5.585287 28 C 4.872732 8.713928 10.574428 3.508789 7.918002 29 C 4.208615 7.481682 9.577918 3.511396 6.876256 30 C 5.065917 8.548992 10.544594 2.591321 7.946821 31 C 6.460888 9.677965 11.679415 1.162226 9.263447 32 H 3.327503 4.964100 6.078909 10.930898 2.143353 33 H 2.938298 2.724913 4.166427 9.406305 2.157392 34 H 4.033130 3.299797 3.917393 11.065431 2.192924 35 H 2.781684 5.276705 7.148637 9.291626 2.821198 36 H 4.054893 5.497565 6.954001 11.043152 2.762618 37 H 3.255137 6.380666 7.965200 10.132154 3.498290 38 H 3.768587 1.929496 4.057502 9.674573 1.931998 39 H 5.257671 3.566159 4.957494 11.490982 2.703490 40 H 7.575245 6.042994 5.723360 15.039010 4.727938 41 H 7.566268 5.314556 5.836402 13.961737 4.710895 42 H 6.384213 3.225917 2.150315 12.845345 3.996792 43 H 3.356427 7.315089 8.668773 7.745564 5.823342 44 H 7.090828 2.102299 2.147998 11.852374 4.950901 45 H 4.102826 8.278076 9.914076 5.632544 7.118176 46 H 2.440299 5.727258 7.887432 5.655249 4.797807 47 H 5.840380 9.665783 11.451765 3.488294 8.899698 48 H 4.838610 7.615439 9.771173 3.493145 7.201138 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835542 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426042 5.897964 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853224 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598408 6.105729 5.422875 22 C 3.911294 4.562971 6.182747 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541848 7.031340 5.322297 3.580265 25 C 5.633433 3.472645 4.210866 6.556345 6.140182 26 C 6.164226 6.683955 8.327729 6.595179 4.727005 27 C 5.209023 5.782287 7.038324 5.364740 4.114000 28 C 7.353668 7.807376 9.428242 7.668034 5.973051 29 C 6.570415 7.048116 8.306549 6.634690 5.499054 30 C 7.533870 7.971814 9.424642 7.690680 6.301444 31 C 8.907997 9.292692 10.722742 8.996094 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105964 35 H 2.161734 4.170158 3.545018 1.090882 2.736347 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770822 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902539 6.380365 5.604074 43 H 4.946264 5.440430 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979243 45 H 6.352372 6.866901 8.598706 6.902065 4.858291 46 H 4.551363 5.175747 6.187522 4.603142 3.701594 47 H 8.295138 8.713913 10.414655 8.643539 6.871711 48 H 7.033057 7.476943 8.553832 6.964501 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718772 4.289149 6.805325 4.477669 4.968740 22 C 6.647586 7.285148 1.372732 7.999156 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785803 1.469627 9.254272 9.154415 25 C 4.860635 4.329582 7.236782 5.528379 5.054230 26 C 9.117123 9.144845 2.510091 10.482226 10.509845 27 C 8.096662 7.560313 2.478797 9.398645 8.932493 28 C 10.309851 10.136087 3.778534 11.667604 11.514242 29 C 9.415961 8.726878 3.758258 10.700788 10.088626 30 C 10.449941 9.954942 4.270775 11.773047 11.329249 31 C 11.794319 11.171399 5.699849 13.102926 12.535937 32 H 2.737396 3.839851 4.307184 3.962918 4.804894 33 H 4.134194 4.488568 3.601258 5.466090 5.744530 34 H 2.891740 4.130849 4.753269 4.170994 5.125713 35 H 4.567331 3.837769 4.079396 5.587903 4.993005 36 H 3.379388 2.987601 5.339377 4.159430 3.834427 37 H 4.550625 4.618769 4.296381 5.510378 5.565371 38 H 4.019972 2.912291 4.911660 5.076965 4.231234 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642317 4.776938 7.076960 4.328113 5.335279 43 H 7.565514 8.324498 2.218383 8.906209 9.575592 44 H 5.748816 4.880643 7.944468 6.311235 5.510758 45 H 9.243484 9.539275 2.743505 10.610730 10.878087 46 H 7.329162 6.596425 2.663010 8.586571 7.957586 47 H 11.243775 11.168059 4.655573 12.610183 12.544846 48 H 9.753677 8.807062 4.626348 10.983845 10.135796 21 22 23 24 25 21 C 0.000000 22 C 6.858906 0.000000 23 C 5.029449 8.838364 0.000000 24 C 7.792697 2.538749 9.790579 0.000000 25 C 2.086392 7.652497 5.590150 7.922785 0.000000 26 C 8.851486 3.030383 11.093134 1.402083 9.054768 27 C 7.932807 3.772499 9.743927 1.401797 7.706201 28 C 9.882293 4.412785 12.194789 2.423614 9.871163 29 C 9.065770 4.954892 10.976520 2.423714 8.645732 30 C 9.984396 5.218405 12.147792 2.801384 9.689596 31 C 11.207922 6.623961 13.417131 4.230478 10.762050 32 H 4.929251 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810416 6.127884 4.617424 3.868192 34 H 2.646815 4.573974 5.115601 6.012497 4.133025 35 H 6.381465 4.856450 5.739529 4.877829 6.504311 36 H 6.127303 5.779526 4.326225 6.384546 6.556114 37 H 6.989257 4.637762 5.936940 5.353154 7.576929 38 H 3.679766 5.651082 5.130346 5.594545 3.147516 39 H 4.684809 7.266110 3.374203 7.405886 4.285862 40 H 4.982227 8.499908 2.161475 9.969970 6.270094 41 H 5.760719 9.423304 2.143365 9.828749 5.529077 42 H 1.081261 6.923726 5.118587 8.181030 3.146171 43 H 7.594848 1.080574 9.809187 2.948014 8.457031 44 H 3.131719 8.474573 6.179278 8.489507 1.081295 45 H 9.020174 2.735103 11.339439 2.163379 9.450529 46 H 7.311555 4.032208 8.834464 2.144710 6.977910 47 H 10.745463 5.075567 13.187408 3.407525 10.794300 48 H 9.379947 5.896471 11.127640 3.407679 8.730714 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806679 6.132902 8.072653 7.511249 8.386435 33 H 5.708269 4.907756 6.802919 6.144433 6.995942 34 H 7.046352 6.460864 8.261852 7.767137 8.585671 35 H 6.210589 4.666872 7.148835 5.851397 7.000137 36 H 7.675808 6.348608 8.731771 7.586147 8.698041 37 H 6.506445 5.547157 7.602814 6.796282 7.734594 38 H 6.923533 5.234009 7.772250 6.307240 7.508878 39 H 8.794302 7.001024 9.677535 8.075053 9.362676 40 H 11.139096 10.223014 12.373531 11.552599 12.568866 41 H 11.209045 9.477009 12.140738 10.555267 11.848426 42 H 9.171632 8.483540 10.283687 9.673196 10.517192 43 H 2.924595 4.318392 4.259795 5.319257 5.300339 44 H 9.620337 8.122362 10.324564 8.939342 10.016414 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311711 3.267958 0.000000 34 H 9.946154 2.606811 1.780840 0.000000 35 H 8.241629 3.058889 4.236009 4.729364 0.000000 36 H 9.976014 2.501621 4.708848 4.530437 1.776864 37 H 9.043396 2.479587 4.850441 4.872739 1.774776 38 H 8.674157 4.031669 2.578969 3.457736 3.465978 39 H 10.510397 4.294652 4.522940 4.587784 3.518082 40 H 13.925516 4.492717 6.144088 4.650081 6.463202 41 H 12.992156 5.782403 6.599055 6.127677 5.550943 42 H 11.787521 4.886533 3.596468 2.547343 6.813420 43 H 6.635375 5.148400 4.650945 5.354869 5.913587 44 H 10.991151 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840233 5.913446 7.066175 6.677301 46 H 4.599561 5.560272 4.419264 5.953901 3.807335 47 H 2.671930 8.952781 7.692725 9.102631 8.169156 48 H 2.674015 8.039523 6.635852 8.292872 6.068418 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971418 4.806463 0.000000 39 H 3.124499 4.674995 2.428618 0.000000 40 H 4.971077 6.163841 6.053538 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390812 7.161698 4.508390 5.347538 4.611210 43 H 6.816815 5.600650 6.644495 8.326986 9.338627 44 H 7.239404 8.323883 3.672627 4.672843 7.087211 45 H 7.988904 6.719542 7.451193 9.300770 11.178519 46 H 5.513846 4.932359 4.323076 5.981057 9.463459 47 H 9.719146 8.517682 8.802957 10.735900 13.278241 48 H 7.830199 7.208891 6.394254 8.049121 11.893666 41 42 43 44 45 41 H 0.000000 42 H 6.216382 0.000000 43 H 10.468448 7.587733 0.000000 44 H 5.796657 4.162824 9.281037 0.000000 45 H 11.648575 9.217358 2.265005 10.098792 0.000000 46 H 8.456092 7.926542 4.785227 7.369465 4.294129 47 H 13.192795 11.099762 4.712145 11.254614 2.455969 48 H 10.498176 10.077480 6.340723 8.904314 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187855130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3334 3019. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3147 596. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000217 -0.000001149 -0.000000826 2 9 0.000000120 -0.000001094 -0.000000343 3 9 -0.000000045 0.000000288 -0.000000176 4 8 -0.000000078 0.000000563 0.000000224 5 7 -0.000000168 -0.000000539 0.000001247 6 7 0.000000059 0.000000006 -0.000000553 7 7 0.000000011 0.000000197 0.000001597 8 7 0.000000040 -0.000000499 0.000002235 9 7 -0.000000163 0.000001324 0.000000141 10 6 -0.000000021 -0.000000058 0.000000003 11 6 0.000000071 -0.000000186 -0.000000700 12 6 0.000000008 -0.000000623 0.000000528 13 6 -0.000000043 0.000000045 -0.000000034 14 6 0.000000080 0.000000409 -0.000001169 15 6 0.000000125 -0.000000490 -0.000000699 16 6 0.000000109 -0.000000456 -0.000000230 17 6 -0.000000028 0.000000663 0.000000135 18 6 0.000000097 -0.000000344 -0.000000515 19 6 0.000000089 -0.000000415 -0.000000222 20 6 -0.000000063 0.000000779 0.000000015 21 6 -0.000000172 -0.000000873 0.000001413 22 6 0.000000189 -0.000001154 -0.000000745 23 6 -0.000000000 0.000000220 -0.000000092 24 6 0.000000060 -0.000000028 -0.000000392 25 6 -0.000000541 -0.000000074 0.000001885 26 6 0.000000102 -0.000000337 -0.000000496 27 6 -0.000000054 0.000000643 -0.000000223 28 6 0.000000022 -0.000000003 -0.000000324 29 6 -0.000000104 0.000000988 -0.000000094 30 6 -0.000000051 0.000000666 -0.000000111 31 6 -0.000000018 0.000001063 -0.000000034 32 1 0.000000166 -0.000000598 -0.000000894 33 1 0.000000002 -0.000000592 0.000000580 34 1 0.000000071 -0.000001079 0.000000332 35 1 0.000000047 0.000000839 -0.000001010 36 1 0.000000092 0.000000577 -0.000001211 37 1 0.000000171 0.000000279 -0.000001685 38 1 -0.000000150 0.000000604 0.000000684 39 1 -0.000000132 0.000001103 0.000000196 40 1 0.000000118 -0.000000838 -0.000000376 41 1 -0.000000143 0.000001256 0.000000122 42 1 -0.000000008 -0.000001354 0.000001315 43 1 0.000000225 -0.000001443 -0.000000785 44 1 -0.000000303 0.000000399 0.000002435 45 1 0.000000153 -0.000000838 -0.000000675 46 1 -0.000000075 0.000000868 -0.000000153 47 1 0.000000071 -0.000000219 -0.000000416 48 1 -0.000000155 0.000001502 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000028 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 DE= -3.32D-11 DEPred=-1.13D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00129 0.00229 0.00298 0.00327 0.00531 Eigenvalues --- 0.00664 0.00982 0.01257 0.01427 0.01500 Eigenvalues --- 0.01801 0.01888 0.01988 0.02056 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02175 0.02182 Eigenvalues --- 0.02187 0.02204 0.02211 0.02223 0.02240 Eigenvalues --- 0.02249 0.02269 0.02278 0.02302 0.02434 Eigenvalues --- 0.02454 0.02506 0.02523 0.02906 0.03905 Eigenvalues --- 0.04853 0.04900 0.05431 0.05553 0.05632 Eigenvalues --- 0.05704 0.05860 0.06068 0.06560 0.06614 Eigenvalues --- 0.07384 0.08190 0.08374 0.09285 0.13009 Eigenvalues --- 0.14448 0.15031 0.15693 0.15963 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16033 0.16083 0.16171 0.16843 0.17386 Eigenvalues --- 0.18407 0.19124 0.19928 0.21838 0.22080 Eigenvalues --- 0.22505 0.22749 0.23209 0.23791 0.24067 Eigenvalues --- 0.24371 0.24698 0.24790 0.24882 0.25010 Eigenvalues --- 0.25106 0.25565 0.25850 0.26482 0.26853 Eigenvalues --- 0.27648 0.28824 0.29353 0.30878 0.31365 Eigenvalues --- 0.32071 0.33048 0.33728 0.34446 0.34502 Eigenvalues --- 0.34528 0.34533 0.34782 0.35098 0.35225 Eigenvalues --- 0.35401 0.35410 0.35427 0.35487 0.35549 Eigenvalues --- 0.35560 0.35628 0.35802 0.35888 0.36028 Eigenvalues --- 0.36291 0.40948 0.41747 0.42417 0.42656 Eigenvalues --- 0.42975 0.44082 0.44989 0.45567 0.46326 Eigenvalues --- 0.46618 0.46786 0.47554 0.47642 0.47709 Eigenvalues --- 0.48861 0.48961 0.49678 0.51431 0.52318 Eigenvalues --- 0.53572 0.53933 0.55923 0.56706 0.60752 Eigenvalues --- 0.64660 0.66280 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.67099952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71645 0.28355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 -0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 -0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 -0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 -0.00000 0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 -0.00000 0.00000 0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 -0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 0.00000 -0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 -0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 -0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 -0.00000 -0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R47 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R48 2.04997 0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 -0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 -0.00000 0.00000 0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 0.00000 1.95741 A7 1.79221 -0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 0.00000 -0.00000 0.00000 0.00000 1.87352 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 -0.00000 -0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96766 -0.00000 -0.00000 -0.00000 -0.00000 1.96765 A17 1.85587 -0.00000 -0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 0.00000 -0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 -0.00000 -0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 -0.00000 -0.00000 0.00000 0.00000 1.87827 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 -0.00000 -0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 0.00000 -0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 -0.00000 -0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 0.00000 -0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 0.00000 -0.00000 0.00000 0.00000 1.93095 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 -0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 -0.00000 0.00000 0.00000 1.89733 A35 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 -0.00000 -0.00000 -0.00000 -0.00000 1.98245 A37 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 0.00000 0.00000 0.00000 0.00000 2.18989 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A41 2.15840 0.00000 0.00000 -0.00000 0.00000 2.15840 A42 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 0.00000 0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 -0.00000 -0.00000 0.00000 0.00000 2.09637 A45 2.00019 0.00000 -0.00000 -0.00000 -0.00000 2.00019 A46 2.07481 -0.00000 -0.00000 -0.00000 -0.00000 2.07481 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.04919 -0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 0.00000 -0.00000 -0.00000 -0.00000 2.11134 A50 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06781 -0.00000 -0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A53 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A55 2.14378 -0.00000 -0.00000 -0.00000 -0.00000 2.14378 A56 2.21103 -0.00000 0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 A58 2.10819 0.00000 -0.00000 0.00000 -0.00000 2.10819 A59 2.25243 -0.00000 0.00000 -0.00000 0.00000 2.25243 A60 2.06952 0.00000 0.00000 0.00000 0.00000 2.06952 A61 2.08599 0.00000 -0.00000 -0.00000 -0.00000 2.08599 A62 2.12767 -0.00000 -0.00000 -0.00000 -0.00000 2.12767 A63 2.12675 -0.00000 0.00000 -0.00000 0.00000 2.12675 A64 2.08308 0.00000 -0.00000 0.00000 0.00000 2.08308 A65 2.07336 0.00000 -0.00000 -0.00000 -0.00000 2.07336 A66 2.00389 -0.00000 -0.00000 -0.00000 -0.00000 2.00389 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 0.00000 0.00000 -0.00000 0.00000 2.10936 A70 2.10018 -0.00000 0.00000 -0.00000 0.00000 2.10018 A71 2.07362 0.00000 -0.00000 0.00000 -0.00000 2.07362 A72 2.10870 -0.00000 0.00000 -0.00000 0.00000 2.10870 A73 2.07132 0.00000 -0.00000 -0.00000 -0.00000 2.07132 A74 2.10316 0.00000 -0.00000 0.00000 0.00000 2.10316 A75 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A76 2.10088 -0.00000 -0.00000 -0.00000 -0.00000 2.10088 A77 2.09054 -0.00000 -0.00000 0.00000 0.00000 2.09054 A78 2.09222 -0.00000 -0.00000 0.00000 0.00000 2.09222 A79 2.10069 0.00000 0.00000 -0.00000 -0.00000 2.10069 A80 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A81 2.09096 -0.00000 -0.00000 0.00000 -0.00000 2.09096 A82 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A83 2.09757 0.00000 0.00000 -0.00000 0.00000 2.09757 A84 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 A85 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 -0.00000 -0.00000 -0.00000 0.00643 D2 3.12627 0.00000 0.00000 -0.00000 -0.00000 3.12627 D3 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13251 0.00000 0.00000 0.00000 0.00000 3.13251 D5 -2.79521 0.00000 -0.00000 -0.00000 -0.00000 -2.79521 D6 -0.71522 -0.00000 -0.00000 -0.00000 -0.00000 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3.14034 -0.00000 -0.00000 -0.00000 -0.00000 3.14034 D26 0.00890 0.00000 0.00000 0.00000 0.00000 0.00891 D27 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00001 -0.00820 D29 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D30 -0.90634 0.00000 0.00000 0.00000 0.00000 -0.90634 D31 1.25681 0.00000 0.00000 0.00000 0.00000 1.25681 D32 -2.97677 -0.00000 0.00000 0.00000 0.00000 -2.97677 D33 -2.97694 0.00000 0.00000 0.00000 0.00000 -2.97694 D34 -0.81379 0.00000 0.00000 0.00000 0.00000 -0.81379 D35 1.23581 -0.00000 0.00000 0.00000 0.00000 1.23581 D36 1.19012 -0.00000 0.00000 0.00000 0.00000 1.19012 D37 -2.92991 0.00000 0.00000 0.00000 0.00000 -2.92991 D38 -0.88031 -0.00000 0.00000 0.00000 0.00000 -0.88031 D39 1.17239 0.00000 0.00000 -0.00000 -0.00000 1.17239 D40 -0.91191 -0.00000 0.00000 -0.00000 -0.00000 -0.91191 D41 -3.01261 0.00000 0.00000 0.00000 0.00000 -3.01261 D42 -3.05965 -0.00000 0.00000 -0.00000 -0.00000 -3.05965 D43 1.13923 -0.00000 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D98 -0.00259 0.00000 -0.00000 0.00000 0.00000 -0.00259 D99 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D100 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13586 0.00000 -0.00000 0.00000 -0.00000 -3.13586 D102 0.01416 -0.00000 -0.00000 -0.00000 -0.00000 0.01416 D103 0.00494 0.00000 -0.00000 0.00000 -0.00000 0.00494 D104 -3.12822 -0.00000 -0.00000 -0.00000 -0.00000 -3.12822 D105 3.13674 0.00000 0.00000 -0.00000 0.00000 3.13674 D106 -0.00285 -0.00000 0.00000 -0.00000 0.00000 -0.00285 D107 -0.00408 0.00000 0.00000 -0.00000 0.00000 -0.00408 D108 3.13952 -0.00000 0.00000 -0.00000 0.00000 3.13952 D109 -0.00244 -0.00000 0.00000 -0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D111 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D112 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D113 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D114 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D118 -3.14093 0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 -0.00000 0.00000 -0.00327 D121 0.00183 0.00000 -0.00000 0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.869706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722662 2.571858 2 9 0 -3.563211 -1.079032 1.751151 3 9 0 -7.003422 -1.085905 -1.415166 4 8 0 -0.861050 0.261821 -1.267194 5 7 0 -2.107420 2.032401 0.712557 6 7 0 1.542997 -1.031351 0.240429 7 7 0 -1.803216 2.730188 -0.401219 8 7 0 -3.486651 3.731692 0.713681 9 7 0 8.625025 0.979082 -1.666838 10 6 0 -1.548491 -0.219668 -0.143563 11 6 0 -0.888589 -1.574665 0.260126 12 6 0 -1.410700 0.799487 1.010319 13 6 0 -3.027495 -0.455814 -0.472251 14 6 0 -0.801806 -2.523283 -0.936542 15 6 0 0.472856 -1.397994 0.874654 16 6 0 -3.961874 -0.871110 0.476148 17 6 0 -3.506024 -0.266418 -1.770076 18 6 0 2.642429 -0.977842 1.065741 19 6 0 -5.299027 -1.089462 0.191715 20 6 0 -4.839473 -0.473300 -2.106981 21 6 0 -3.113892 2.640290 1.359477 22 6 0 2.393891 -1.320051 2.371694 23 6 0 -5.716082 -0.881635 -1.114393 24 6 0 3.935412 -0.568208 0.499880 25 6 0 -2.660010 3.737379 -0.356163 26 6 0 5.118497 -0.610048 1.251143 27 6 0 3.993895 -0.121247 -0.827463 28 6 0 6.324517 -0.212810 0.699311 29 6 0 5.195579 0.277613 -1.389818 30 6 0 6.370479 0.235309 -0.628199 31 6 0 7.613581 0.645424 -1.201623 32 1 0 -1.537099 -2.017814 1.022843 33 1 0 -0.349855 1.024248 1.148832 34 1 0 -1.820088 0.405593 1.940711 35 1 0 -0.139137 -2.106838 -1.696454 36 1 0 -1.790167 -2.680219 -1.376175 37 1 0 -0.406786 -3.491966 -0.619600 38 1 0 -1.040631 1.219528 -1.328219 39 1 0 -2.795524 0.044826 -2.527637 40 1 0 -5.988119 -1.410000 0.963780 41 1 0 -5.199833 -0.323436 -3.118368 42 1 0 -3.530526 2.262030 2.282765 43 1 0 3.076461 -1.352370 3.208768 44 1 0 -2.679236 4.499905 -1.122572 45 1 0 5.104006 -0.963538 2.277044 46 1 0 3.078102 -0.091506 -1.407358 47 1 0 7.235373 -0.249738 1.287323 48 1 0 5.231984 0.623932 -2.417307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429696 0.000000 3 F 8.734561 4.675539 0.000000 4 O 4.609348 4.267314 6.290230 0.000000 5 N 5.067188 3.588736 6.182384 2.933907 0.000000 6 N 2.560303 5.325216 8.705473 3.118439 4.789053 7 N 5.928315 4.715977 6.529379 2.780364 1.349053 8 N 7.147296 4.921918 6.333159 4.780968 2.188577 9 N 9.349272 12.824647 15.766288 9.521543 11.043386 10 C 3.857280 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665177 2.951436 6.380927 2.403802 1.447121 13 C 5.008013 2.370424 4.134501 2.416696 2.905430 14 C 3.915741 4.115205 6.383979 2.805289 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219489 1.351960 3.588067 3.733348 3.453298 17 C 6.246462 3.614229 3.609614 2.743686 3.661165 18 C 2.536726 6.244198 9.960373 4.387905 5.634481 19 C 6.523756 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657515 21 C 5.947496 3.766783 6.059011 4.199025 1.342021 22 C 1.712040 5.994183 10.134329 5.132101 5.852646 23 C 7.483442 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619447 11.117261 5.178566 6.582114 25 C 7.068145 5.334263 6.576533 4.018176 2.086736 26 C 4.704933 8.708732 12.420812 6.546538 7.712748 27 C 4.969414 8.042167 11.055177 4.889845 6.651007 28 C 6.078748 9.981177 13.522843 7.464904 8.725750 29 C 6.287353 9.403328 12.274992 6.057890 7.799554 30 C 6.764199 10.298883 13.462026 7.259753 8.769375 31 C 8.189405 11.688170 14.720730 8.483562 10.004282 32 H 2.771391 2.348803 6.057477 3.301219 4.101924 33 H 3.280632 3.887446 7.436181 2.584530 2.072618 34 H 3.389962 2.297504 6.352435 3.351280 2.058501 35 H 4.375201 4.966553 6.945490 2.513159 5.177912 36 H 4.787012 3.935436 5.451732 3.087190 5.164518 37 H 3.825627 4.626632 7.066658 3.836229 5.931731 38 H 5.200449 4.596663 6.393548 0.976308 2.442042 39 H 6.453105 4.490037 4.496949 2.319051 3.863005 40 H 6.926576 2.570928 2.606772 5.836015 5.193560 41 H 8.345133 5.192463 2.595223 4.753358 5.457928 42 H 5.849391 3.383250 6.078188 4.871257 2.131552 43 H 2.448005 6.803279 11.093052 6.176070 6.675355 44 H 8.004602 6.337527 7.070041 4.613900 3.127819 45 H 4.437426 8.683925 12.658483 7.045922 7.964166 46 H 4.894124 7.420137 10.130450 3.957449 5.991216 47 H 6.781159 10.840308 14.517090 8.505252 9.634640 48 H 7.110464 9.880870 12.394877 6.211195 8.102264 6 7 8 9 10 6 N 0.000000 7 N 5.075237 0.000000 8 N 6.943192 2.253878 0.000000 9 N 7.604908 10.649712 12.646597 0.000000 10 C 3.219252 2.972023 4.483813 10.356534 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559357 2.423658 3.604913 10.388223 1.545674 13 C 4.661390 3.413871 4.376353 11.801152 1.533380 14 C 3.018149 5.374789 7.004024 10.082908 2.548136 15 C 1.296870 4.883671 6.482075 8.863832 2.551679 16 C 5.512245 4.289397 4.633362 12.901381 2.575429 17 C 5.488157 3.708500 4.706836 12.195256 2.545518 18 C 1.375774 5.972037 7.737525 6.862069 4.427308 19 C 6.842445 5.211716 5.176937 14.199025 3.864644 20 C 6.823319 4.731893 5.241013 13.549754 3.840560 21 C 6.034885 2.196816 1.321802 12.236027 3.590121 22 C 2.312933 6.458265 7.927792 7.773209 4.804137 23 C 7.385945 5.372560 5.440129 14.471862 4.330072 24 C 2.450605 6.680064 8.580319 5.392702 5.532513 25 C 6.384511 1.323087 1.352011 11.690940 4.115689 26 C 3.739417 7.861144 9.653401 4.830702 6.822487 27 C 2.824107 6.474477 8.554462 4.833491 5.585288 28 C 4.872732 8.713923 10.574419 3.508789 7.918001 29 C 4.208615 7.481683 9.577917 3.511396 6.876257 30 C 5.065917 8.548990 10.544589 2.591321 7.946821 31 C 6.460888 9.677963 11.679410 1.162226 9.263447 32 H 3.327503 4.964100 6.078910 10.930898 2.143352 33 H 2.938294 2.724912 4.166426 9.406301 2.157392 34 H 4.033127 3.299797 3.917393 11.065427 2.192924 35 H 2.781684 5.276705 7.148639 9.291626 2.821199 36 H 4.054894 5.497565 6.954003 11.043152 2.762617 37 H 3.255139 6.380666 7.965202 10.132156 3.498290 38 H 3.768587 1.929497 4.057503 9.674574 1.931998 39 H 5.257672 3.566161 4.957498 11.490985 2.703490 40 H 7.575244 6.042995 5.723363 15.039010 4.727938 41 H 7.566269 5.314558 5.836407 13.961741 4.710895 42 H 6.384210 3.225917 2.150315 12.845339 3.996793 43 H 3.356427 7.315089 8.668771 7.745564 5.823343 44 H 7.090827 2.102299 2.147998 11.852372 4.950901 45 H 4.102826 8.278068 9.914065 5.632544 7.118174 46 H 2.440299 5.727263 7.887436 5.655249 4.797809 47 H 5.840380 9.665776 11.451754 3.488294 8.899697 48 H 4.838610 7.615442 9.771175 3.493145 7.201140 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835544 4.483664 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426039 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853227 5.820330 20 C 4.735576 4.805625 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598410 6.105730 5.422874 22 C 3.911294 4.562969 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184279 6.521188 24 C 4.933703 5.541845 7.031341 5.322298 3.580265 25 C 5.633432 3.472645 4.210866 6.556345 6.140181 26 C 6.164227 6.683950 8.327729 6.595181 4.727006 27 C 5.209023 5.782286 7.038326 5.364739 4.114000 28 C 7.353669 7.807372 9.428242 7.668036 5.973052 29 C 6.570415 7.048115 8.306551 6.634689 5.499054 30 C 7.533870 7.971811 9.424643 7.690681 6.301444 31 C 8.907997 9.292689 10.722743 8.996094 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832356 4.230106 3.105962 35 H 2.161734 4.170158 3.545020 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740952 39 H 3.745767 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634578 6.461601 41 H 5.618418 5.715291 3.426151 5.379809 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604072 43 H 4.946264 5.440430 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272175 6.979242 45 H 6.352373 6.866894 8.598705 6.902069 4.858292 46 H 4.551363 5.175749 6.187525 4.603139 3.701594 47 H 8.295139 8.713907 10.414654 8.643542 6.871711 48 H 7.033057 7.476943 8.553834 6.964499 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142456 2.423808 0.000000 21 C 3.718774 4.289152 6.805321 4.477671 4.968743 22 C 6.647585 7.285148 1.372732 7.999154 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785804 1.469627 9.254271 9.154416 25 C 4.860634 4.329582 7.236780 5.528379 5.054230 26 C 9.117122 9.144846 2.510091 10.482225 10.509846 27 C 8.096663 7.560315 2.478797 9.398647 8.932496 28 C 10.309850 10.136088 3.778534 11.667603 11.514243 29 C 9.415962 8.726881 3.758258 10.700789 10.088629 30 C 10.449941 9.954944 4.270775 11.773047 11.329251 31 C 11.794319 11.171401 5.699850 13.102926 12.535939 32 H 2.737396 3.839849 4.307184 3.962917 4.804892 33 H 4.134195 4.488568 3.601255 5.466091 5.744531 34 H 2.891740 4.130849 4.753265 4.170994 5.125714 35 H 4.567334 3.837771 4.079395 5.587907 4.993008 36 H 3.379391 2.987600 5.339378 4.159433 3.834427 37 H 4.550626 4.618769 4.296383 5.510379 5.565371 38 H 4.019971 2.912290 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865559 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642320 4.776941 7.076955 4.328116 5.335283 43 H 7.565512 8.324499 2.218383 8.906207 9.575592 44 H 5.748815 4.880644 7.944467 6.311235 5.510758 45 H 9.243481 9.539275 2.743505 10.610728 10.878087 46 H 7.329164 6.596429 2.663010 8.586574 7.957589 47 H 11.243774 11.168060 4.655573 12.610181 12.544846 48 H 9.753679 8.807065 4.626348 10.983847 10.135800 21 22 23 24 25 21 C 0.000000 22 C 6.858903 0.000000 23 C 5.029452 8.838363 0.000000 24 C 7.792693 2.538749 9.790580 0.000000 25 C 2.086392 7.652498 5.590150 7.922783 0.000000 26 C 8.851478 3.030383 11.093134 1.402083 9.054762 27 C 7.932807 3.772499 9.743930 1.401797 7.706203 28 C 9.882285 4.412785 12.194789 2.423614 9.871157 29 C 9.065769 4.954892 10.976523 2.423714 8.645733 30 C 9.984392 5.218406 12.147794 2.801384 9.689594 31 C 11.207917 6.623961 13.417132 4.230478 10.762048 32 H 4.929252 4.214137 4.829345 5.685352 6.023689 33 H 3.208717 3.810416 6.127884 4.617420 3.868192 34 H 2.646815 4.573971 5.115602 6.012493 4.133025 35 H 6.381466 4.856449 5.739532 4.877829 6.504311 36 H 6.127305 5.779526 4.326227 6.384547 6.556114 37 H 6.989258 4.637763 5.936941 5.353156 7.576929 38 H 3.679767 5.651085 5.130346 5.594547 3.147516 39 H 4.684811 7.266110 3.374203 7.405888 4.285863 40 H 4.982229 8.499906 2.161475 9.969969 6.270093 41 H 5.760722 9.423304 2.143365 9.828751 5.529078 42 H 1.081261 6.923722 5.118591 8.181024 3.146171 43 H 7.594846 1.080574 9.809186 2.948014 8.457031 44 H 3.131719 8.474574 6.179278 8.489505 1.081295 45 H 9.020163 2.735102 11.339438 2.163379 9.450521 46 H 7.311558 4.032208 8.834467 2.144710 6.977916 47 H 10.745453 5.075567 13.187407 3.407525 10.794293 48 H 9.379949 5.896471 11.127644 3.407679 8.730718 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806679 6.132902 8.072653 7.511249 8.386435 33 H 5.708263 4.907755 6.802913 6.144432 6.995938 34 H 7.046346 6.460862 8.261846 7.767135 8.585667 35 H 6.210590 4.666870 7.148837 5.851395 7.000137 36 H 7.675810 6.348606 8.731773 7.586146 8.698041 37 H 6.506450 5.547157 7.602818 6.796282 7.734596 38 H 6.923534 5.234012 7.772251 6.307243 7.508879 39 H 8.794303 7.001027 9.677537 8.075057 9.362679 40 H 11.139094 10.223015 12.373529 11.552599 12.568866 41 H 11.209046 9.477012 12.140740 10.555271 11.848429 42 H 9.171623 8.483539 10.283678 9.673194 10.517186 43 H 2.924594 4.318393 4.259794 5.319258 5.300340 44 H 9.620332 8.122364 10.324559 8.939344 10.016413 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311707 3.267959 0.000000 34 H 9.946150 2.606811 1.780840 0.000000 35 H 8.241629 3.058889 4.236007 4.729363 0.000000 36 H 9.976014 2.501622 4.708847 4.530438 1.776864 37 H 9.043398 2.479587 4.850441 4.872738 1.774776 38 H 8.674158 4.031669 2.578970 3.457737 3.465978 39 H 10.510400 4.294651 4.522941 4.587784 3.518084 40 H 13.925516 4.492717 6.144089 4.650081 6.463205 41 H 12.992159 5.782401 6.599056 6.127678 5.550946 42 H 11.787515 4.886534 3.596467 2.547343 6.813422 43 H 6.635375 5.148400 4.650945 5.354867 5.913586 44 H 10.991149 6.956144 4.760828 5.185097 7.101444 45 H 4.581250 6.840233 5.913438 7.066167 6.677303 46 H 4.599561 5.560272 4.419265 5.953902 3.807331 47 H 2.671930 8.952782 7.692717 9.102623 8.169158 48 H 2.674015 8.039523 6.635851 8.292871 6.068416 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971415 4.806462 0.000000 39 H 3.124496 4.674994 2.428617 0.000000 40 H 4.971081 6.163842 6.053537 4.949664 0.000000 41 H 4.496163 6.265519 4.783757 2.503055 4.297202 42 H 6.390815 7.161700 4.508391 5.347541 4.611214 43 H 6.816814 5.600650 6.644499 8.326987 9.338624 44 H 7.239403 8.323882 3.672627 4.672844 7.087210 45 H 7.988907 6.719548 7.451192 9.300771 11.178517 46 H 5.513842 4.932356 4.323082 5.981061 9.463461 47 H 9.719148 8.517687 8.802957 10.735901 13.278239 48 H 7.830196 7.208890 6.394259 8.049125 11.893668 41 42 43 44 45 41 H 0.000000 42 H 6.216386 0.000000 43 H 10.468448 7.587730 0.000000 44 H 5.796658 4.162823 9.281039 0.000000 45 H 11.648575 9.217346 2.265003 10.098785 0.000000 46 H 8.456096 7.926545 4.785228 7.369471 4.294129 47 H 13.192797 11.099750 4.712144 11.254607 2.455969 48 H 10.498181 10.077481 6.340724 8.904319 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187881807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1450 728. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 4.28D-15 for 1450 728. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 -0.000001393 -0.000000903 2 9 0.000000122 -0.000001069 -0.000000401 3 9 -0.000000096 0.000000286 -0.000000189 4 8 -0.000000016 0.000000546 0.000000241 5 7 -0.000000231 -0.000000538 0.000001554 6 7 0.000000068 -0.000000077 -0.000000652 7 7 -0.000000209 -0.000000128 0.000001098 8 7 -0.000000299 -0.000001062 0.000001907 9 7 -0.000000168 0.000001315 0.000000141 10 6 -0.000000132 -0.000000056 -0.000000037 11 6 0.000000055 -0.000000160 -0.000000731 12 6 0.000000039 -0.000000652 0.000000481 13 6 -0.000000095 0.000000039 -0.000000005 14 6 0.000000086 0.000000419 -0.000001157 15 6 0.000000068 -0.000000349 -0.000000581 16 6 0.000000170 -0.000000459 -0.000000242 17 6 0.000000015 0.000000684 0.000000216 18 6 0.000000113 -0.000000478 -0.000000495 19 6 0.000000140 -0.000000411 -0.000000167 20 6 -0.000000042 0.000000788 -0.000000028 21 6 -0.000000051 -0.000000580 0.000001496 22 6 0.000000109 -0.000000936 -0.000000655 23 6 -0.000000005 0.000000202 -0.000000082 24 6 0.000000103 -0.000000058 -0.000000365 25 6 -0.000000162 0.000000548 0.000002422 26 6 0.000000168 -0.000000329 -0.000000488 27 6 -0.000000059 0.000000664 -0.000000262 28 6 0.000000009 0.000000004 -0.000000393 29 6 -0.000000013 0.000001022 -0.000000069 30 6 -0.000000029 0.000000662 -0.000000091 31 6 -0.000000095 0.000001046 -0.000000000 32 1 0.000000180 -0.000000600 -0.000000894 33 1 0.000000026 -0.000000590 0.000000574 34 1 0.000000058 -0.000001053 0.000000321 35 1 0.000000037 0.000000837 -0.000001007 36 1 0.000000103 0.000000580 -0.000001199 37 1 0.000000178 0.000000274 -0.000001681 38 1 -0.000000149 0.000000643 0.000000726 39 1 -0.000000147 0.000001098 0.000000183 40 1 0.000000106 -0.000000840 -0.000000381 41 1 -0.000000153 0.000001255 0.000000108 42 1 0.000000040 -0.000001341 0.000001252 43 1 0.000000210 -0.000001416 -0.000000792 44 1 -0.000000296 0.000000363 0.000002407 45 1 0.000000149 -0.000000851 -0.000000696 46 1 -0.000000108 0.000000880 -0.000000159 47 1 0.000000054 -0.000000240 -0.000000433 48 1 -0.000000169 0.000001512 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000048 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 DE= -1.23D-11 DEPred=-2.87D-12 R= 4.28D+00 Trust test= 4.28D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00230 0.00289 0.00321 0.00527 Eigenvalues --- 0.00669 0.00982 0.01255 0.01433 0.01499 Eigenvalues --- 0.01801 0.01889 0.01994 0.02055 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02174 0.02182 Eigenvalues --- 0.02186 0.02209 0.02211 0.02221 0.02239 Eigenvalues --- 0.02249 0.02269 0.02278 0.02301 0.02434 Eigenvalues --- 0.02441 0.02519 0.02558 0.02906 0.03909 Eigenvalues --- 0.04872 0.04900 0.05413 0.05552 0.05630 Eigenvalues --- 0.05704 0.05868 0.06044 0.06558 0.06604 Eigenvalues --- 0.07392 0.08158 0.08371 0.09283 0.13019 Eigenvalues --- 0.14426 0.15087 0.15624 0.15965 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16038 0.16088 0.16171 0.16825 0.17393 Eigenvalues --- 0.18346 0.19099 0.20038 0.21849 0.22083 Eigenvalues --- 0.22510 0.22746 0.23201 0.23797 0.24047 Eigenvalues --- 0.24379 0.24692 0.24787 0.24890 0.25006 Eigenvalues --- 0.25105 0.25570 0.25852 0.26501 0.26807 Eigenvalues --- 0.27648 0.28842 0.29361 0.30882 0.31375 Eigenvalues --- 0.32077 0.33054 0.33715 0.34441 0.34500 Eigenvalues --- 0.34530 0.34537 0.34783 0.35070 0.35230 Eigenvalues --- 0.35398 0.35411 0.35418 0.35489 0.35550 Eigenvalues --- 0.35557 0.35628 0.35815 0.35888 0.36030 Eigenvalues --- 0.36283 0.40878 0.41723 0.42397 0.42664 Eigenvalues --- 0.42960 0.44133 0.44996 0.45566 0.46305 Eigenvalues --- 0.46604 0.46788 0.47543 0.47645 0.47703 Eigenvalues --- 0.48855 0.48957 0.49667 0.51467 0.52417 Eigenvalues --- 0.53595 0.54017 0.55976 0.56747 0.60736 Eigenvalues --- 0.64609 0.66256 1.26481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.88591277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33161138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 -0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64713 -0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.265269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741951 -1.722653 2.571865 2 9 0 -3.563214 -1.079031 1.751150 3 9 0 -7.003416 -1.085914 -1.415177 4 8 0 -0.861046 0.261825 -1.267187 5 7 0 -2.107427 2.032404 0.712557 6 7 0 1.542999 -1.031349 0.240433 7 7 0 -1.803219 2.730191 -0.401218 8 7 0 -3.486669 3.731686 0.713668 9 7 0 8.625026 0.979072 -1.666847 10 6 0 -1.548491 -0.219665 -0.143558 11 6 0 -0.888588 -1.574661 0.260134 12 6 0 -1.410705 0.799492 1.010323 13 6 0 -3.027493 -0.455813 -0.472250 14 6 0 -0.801804 -2.523282 -0.936530 15 6 0 0.472858 -1.397988 0.874661 16 6 0 -3.961874 -0.871111 0.476146 17 6 0 -3.506018 -0.266419 -1.770076 18 6 0 2.642432 -0.977839 1.065744 19 6 0 -5.299026 -1.089466 0.191709 20 6 0 -4.839466 -0.473304 -2.106985 21 6 0 -3.113907 2.640288 1.359469 22 6 0 2.393894 -1.320040 2.371699 23 6 0 -5.716077 -0.881641 -1.114400 24 6 0 3.935414 -0.568208 0.499880 25 6 0 -2.660016 3.737381 -0.356166 26 6 0 5.118505 -0.610075 1.251132 27 6 0 3.993891 -0.121223 -0.827456 28 6 0 6.324525 -0.212840 0.699297 29 6 0 5.195574 0.277634 -1.389813 30 6 0 6.370480 0.235304 -0.628204 31 6 0 7.613583 0.645416 -1.201631 32 1 0 -1.537098 -2.017807 1.022853 33 1 0 -0.349861 1.024255 1.148839 34 1 0 -1.820095 0.405599 1.940714 35 1 0 -0.139139 -2.106838 -1.696446 36 1 0 -1.790167 -2.680223 -1.376160 37 1 0 -0.406781 -3.491962 -0.619586 38 1 0 -1.040628 1.219532 -1.328212 39 1 0 -2.795517 0.044826 -2.527636 40 1 0 -5.988119 -1.410005 0.963772 41 1 0 -5.199824 -0.323442 -3.118373 42 1 0 -3.530547 2.262025 2.282753 43 1 0 3.076464 -1.352353 3.208773 44 1 0 -2.679239 4.499907 -1.122576 45 1 0 5.104018 -0.963587 2.277026 46 1 0 3.078094 -0.091463 -1.407343 47 1 0 7.235385 -0.249790 1.287301 48 1 0 5.231975 0.623972 -2.417296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429703 0.000000 3 F 8.734566 4.675539 0.000000 4 O 4.609346 4.267314 6.290231 0.000000 5 N 5.067192 3.588735 6.182383 2.933906 0.000000 6 N 2.560303 5.325218 8.705471 3.118437 4.789059 7 N 5.928317 4.715978 6.529381 2.780365 1.349053 8 N 7.147303 4.921913 6.333147 4.780965 2.188577 9 N 9.349271 12.824652 15.766283 9.521540 11.043397 10 C 3.857282 2.896125 5.667769 1.402482 2.473289 11 C 2.832783 3.102000 6.358982 2.388754 3.834211 12 C 3.665181 2.951435 6.380926 2.403802 1.447121 13 C 5.008017 2.370424 4.134501 2.416697 2.905429 14 C 3.915741 4.115200 6.383973 2.805292 5.017810 15 C 1.748805 4.142444 7.825306 3.020230 4.295548 16 C 5.219495 1.351960 3.588067 3.733348 3.453298 17 C 6.246464 3.614228 3.609614 2.743687 3.661163 18 C 2.536726 6.244202 9.960373 4.387902 5.634488 19 C 6.523762 2.333454 2.342443 4.863129 4.494848 20 C 7.389501 4.108641 2.352991 4.132009 4.657513 21 C 5.947504 3.766779 6.059003 4.199023 1.342021 22 C 1.712040 5.994189 10.134332 5.132097 5.852651 23 C 7.483447 3.589590 1.337698 4.990209 4.985157 24 C 3.977949 7.619452 11.117260 5.178563 6.582123 25 C 7.068148 5.334264 6.576534 4.018177 2.086736 26 C 4.704933 8.708742 12.420813 6.546539 7.712772 27 C 4.969414 8.042166 11.055171 4.889836 6.651002 28 C 6.078748 9.981186 13.522842 7.464904 8.725773 29 C 6.287353 9.403327 12.274986 6.057882 7.799551 30 C 6.764199 10.298888 13.462022 7.259750 8.769385 31 C 8.189405 11.688174 14.720725 8.483559 10.004293 32 H 2.771392 2.348801 6.057479 3.301219 4.101923 33 H 3.280634 3.887445 7.436181 2.584529 2.072618 34 H 3.389969 2.297504 6.352435 3.351280 2.058500 35 H 4.375202 4.966548 6.945480 2.513160 5.177912 36 H 4.787010 3.935427 5.451726 3.087197 5.164518 37 H 3.825624 4.626629 7.066656 3.836230 5.931731 38 H 5.200446 4.596663 6.393550 0.976308 2.442040 39 H 6.453106 4.490037 4.496949 2.319052 3.863003 40 H 6.926583 2.570928 2.606772 5.836015 5.193560 41 H 8.345136 5.192463 2.595223 4.753360 5.457926 42 H 5.849400 3.383242 6.078174 4.871253 2.131551 43 H 2.448005 6.803286 11.093056 6.176065 6.675358 44 H 8.004604 6.337528 7.070043 4.613901 3.127819 45 H 4.437426 8.683939 12.658487 7.045926 7.964199 46 H 4.894124 7.420131 10.130441 3.957433 5.991194 47 H 6.781159 10.840320 14.517091 8.505254 9.634671 48 H 7.110464 9.880866 12.394867 6.211184 8.102251 6 7 8 9 10 6 N 0.000000 7 N 5.075241 0.000000 8 N 6.943199 2.253878 0.000000 9 N 7.604908 10.649720 12.646616 0.000000 10 C 3.219253 2.972024 4.483809 10.356535 0.000000 11 C 2.491624 4.450358 5.925625 10.037114 1.560273 12 C 3.559364 2.423658 3.604913 10.388233 1.545674 13 C 4.661390 3.413872 4.376345 11.801151 1.533380 14 C 3.018147 5.374791 7.004019 10.082905 2.548136 15 C 1.296870 4.883673 6.482077 8.863832 2.551679 16 C 5.512246 4.289398 4.633355 12.901381 2.575429 17 C 5.488155 3.708500 4.706825 12.195251 2.545518 18 C 1.375774 5.972041 7.737536 6.862069 4.427310 19 C 6.842445 5.211718 5.176928 14.199024 3.864643 20 C 6.823316 4.731894 5.241000 13.549747 3.840559 21 C 6.034893 2.196816 1.321802 12.236044 3.590118 22 C 2.312933 6.458266 7.927801 7.773209 4.804138 23 C 7.385944 5.372562 5.440117 14.471858 4.330072 24 C 2.450605 6.680070 8.580333 5.392702 5.532514 25 C 6.384516 1.323088 1.352011 11.690950 4.115690 26 C 3.739416 7.861164 9.653434 4.830702 6.822493 27 C 2.824108 6.474467 8.554458 4.833491 5.585284 28 C 4.872731 8.713942 10.574451 3.508789 7.918007 29 C 4.208616 7.481675 9.577915 3.511396 6.876254 30 C 5.065917 8.548997 10.544605 2.591321 7.946822 31 C 6.460888 9.677970 11.679427 1.162226 9.263448 32 H 3.327503 4.964100 6.078906 10.930898 2.143352 33 H 2.938303 2.724912 4.166428 9.406313 2.157392 34 H 4.033135 3.299797 3.917393 11.065438 2.192924 35 H 2.781684 5.276706 7.148634 9.291625 2.821197 36 H 4.054893 5.497569 6.953998 11.043151 2.762619 37 H 3.255133 6.380668 7.965198 10.132149 3.498290 38 H 3.768585 1.929497 4.057501 9.674572 1.931998 39 H 5.257669 3.566160 4.957488 11.490978 2.703490 40 H 7.575245 6.042997 5.723355 15.039011 4.727937 41 H 7.566266 5.314559 5.836395 13.961732 4.710895 42 H 6.384218 3.225916 2.150315 12.845359 3.996788 43 H 3.356427 7.315088 8.668779 7.745563 5.823343 44 H 7.090830 2.102299 2.147998 11.852380 4.950901 45 H 4.102824 8.278099 9.914111 5.632544 7.118183 46 H 2.440301 5.727236 7.887412 5.655249 4.797799 47 H 5.840379 9.665803 11.451797 3.488294 8.899705 48 H 4.838611 7.615424 9.771160 3.493145 7.201133 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073056 0.000000 15 C 1.504125 2.897435 3.867082 2.484244 0.000000 16 C 3.160178 3.095920 1.394631 3.835539 4.483666 17 C 3.561487 3.641034 1.396141 3.619531 4.909841 18 C 3.670600 4.426047 5.897965 4.273202 2.218127 19 C 4.437573 4.399696 2.449942 4.853221 5.820331 20 C 4.735576 4.805624 2.440473 4.677081 6.161659 21 C 4.891459 2.532061 3.598403 6.105726 5.422877 22 C 3.911295 4.562974 6.182748 4.754436 2.436714 23 C 5.066978 5.086933 2.796814 5.184274 6.521188 24 C 4.933703 5.541854 7.031341 5.322296 3.580265 25 C 5.633433 3.472645 4.210866 6.556346 6.140183 26 C 6.164225 6.683969 8.327733 6.595172 4.727005 27 C 5.209024 5.782283 7.038320 5.364744 4.114001 28 C 7.353667 7.807389 9.428245 7.668028 5.973051 29 C 6.570415 7.048114 8.306546 6.634693 5.499055 30 C 7.533870 7.971820 9.424642 7.690678 6.301444 31 C 8.907997 9.292698 10.722742 8.996092 7.712097 32 H 1.094844 2.820160 2.626107 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139811 2.572800 34 H 2.759254 1.090128 2.832356 4.230106 3.105967 35 H 2.161734 4.170159 3.545014 1.090882 2.736348 36 H 2.170846 4.236474 2.701116 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093087 2.718689 38 H 3.217681 2.404608 2.736254 3.770823 3.740949 39 H 3.745768 3.873549 2.128160 3.619626 4.933520 40 H 5.150479 5.082988 3.426069 5.634572 6.461603 41 H 5.618418 5.715290 3.426151 5.379807 7.019850 42 H 5.078493 2.872597 3.902531 6.380359 5.604076 43 H 4.946265 5.440433 7.184151 5.796170 3.496988 44 H 6.482182 4.455503 5.010326 7.272177 6.979243 45 H 6.352369 6.866921 8.598711 6.902053 4.858290 46 H 4.551365 5.175734 6.187515 4.603154 3.701595 47 H 8.295137 8.713930 10.414660 8.643530 6.871711 48 H 7.033059 7.476936 8.553827 6.964508 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631430 6.808189 0.000000 19 C 1.384398 2.782244 7.990190 0.000000 20 C 2.756989 1.390824 8.142454 2.423808 0.000000 21 C 3.718767 4.289143 6.805333 4.477663 4.968733 22 C 6.647589 7.285148 1.372732 7.999158 8.549683 23 C 2.367948 2.385952 8.638689 1.386739 1.385789 24 C 7.903131 7.785801 1.469627 9.254273 9.154413 25 C 4.860636 4.329582 7.236786 5.528380 5.054230 26 C 9.117128 9.144846 2.510091 10.482230 10.509845 27 C 8.096660 7.560308 2.478797 9.398643 8.932488 28 C 10.309855 10.136087 3.778534 11.667607 11.514242 29 C 9.415959 8.726873 3.758258 10.700785 10.088621 30 C 10.449942 9.954940 4.270775 11.773047 11.329246 31 C 11.794320 11.171397 5.699849 13.102926 12.535933 32 H 2.737396 3.839852 4.307185 3.962918 4.804895 33 H 4.134195 4.488567 3.601263 5.466090 5.744530 34 H 2.891741 4.130849 4.753275 4.170994 5.125714 35 H 4.567327 3.837764 4.079395 5.587898 4.993000 36 H 3.379384 2.987602 5.339376 4.159425 3.834426 37 H 4.550624 4.618769 4.296377 5.510376 5.565371 38 H 4.019972 2.912292 4.911658 5.076966 4.231236 39 H 3.349931 1.084243 6.597690 3.866395 2.150147 40 H 2.152639 3.865559 8.641966 1.083364 3.409746 41 H 3.840968 2.165672 8.912690 3.399012 1.084077 42 H 3.642309 4.776930 7.076969 4.328103 5.335269 43 H 7.565517 8.324499 2.218383 8.906212 9.575592 44 H 5.748817 4.880644 7.944471 6.311237 5.510759 45 H 9.243491 9.539277 2.743505 10.610736 10.878089 46 H 7.329156 6.596417 2.663010 8.586566 7.957579 47 H 11.243781 11.168061 4.655573 12.610188 12.544846 48 H 9.753673 8.807055 4.626348 10.983840 10.135789 21 22 23 24 25 21 C 0.000000 22 C 6.858913 0.000000 23 C 5.029443 8.838366 0.000000 24 C 7.792707 2.538749 9.790579 0.000000 25 C 2.086392 7.652500 5.590151 7.922791 0.000000 26 C 8.851509 3.030384 11.093136 1.402083 9.054787 27 C 7.932803 3.772498 9.743924 1.401797 7.706193 28 C 9.882316 4.412786 12.194790 2.423614 9.871181 29 C 9.065769 4.954891 10.976516 2.423714 8.645725 30 C 9.984408 5.218405 12.147791 2.801384 9.689603 31 C 11.207934 6.623960 13.417129 4.230478 10.762058 32 H 4.929248 4.214138 4.829347 5.685352 6.023689 33 H 3.208719 3.810419 6.127884 4.617431 3.868192 34 H 2.646815 4.573979 5.115602 6.012503 4.133025 35 H 6.381462 4.856450 5.739523 4.877829 6.504311 36 H 6.127299 5.779525 4.326221 6.384545 6.556117 37 H 6.989255 4.637759 5.936939 5.353149 7.576930 38 H 3.679764 5.651080 5.130348 5.594544 3.147516 39 H 4.684803 7.266109 3.374203 7.405883 4.285861 40 H 4.982223 8.499912 2.161475 9.969972 6.270095 41 H 5.760713 9.423304 2.143365 9.828746 5.529078 42 H 1.081261 6.923734 5.118577 8.181041 3.146171 43 H 7.594854 1.080574 9.809189 2.948013 8.457032 44 H 3.131719 8.474575 6.179280 8.489511 1.081295 45 H 9.020207 2.735104 11.339442 2.163379 9.450557 46 H 7.311538 4.032207 8.834458 2.144710 6.977888 47 H 10.745493 5.075568 13.187410 3.407525 10.794326 48 H 9.379937 5.896470 11.127635 3.407679 8.730698 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385416 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806678 6.132903 8.072652 7.511250 8.386435 33 H 5.708285 4.907753 6.802934 6.144432 6.995950 34 H 7.046367 6.460862 8.261866 7.767136 8.585678 35 H 6.210583 4.666878 7.148830 5.851402 7.000137 36 H 7.675801 6.348613 8.731765 7.586151 8.698040 37 H 6.506431 5.547162 7.602801 6.796285 7.734588 38 H 6.923539 5.234000 7.772255 6.307232 7.508877 39 H 8.794301 7.001018 9.677534 8.075047 9.362673 40 H 11.139101 10.223012 12.373535 11.552597 12.568867 41 H 11.209044 9.477003 12.140736 10.555261 11.848421 42 H 9.171657 8.483538 10.283712 9.673197 10.517205 43 H 2.924596 4.318390 4.259795 5.319255 5.300339 44 H 9.620354 8.122352 10.324581 8.939334 10.016420 45 H 1.085191 3.402906 2.131311 3.872302 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311718 3.267957 0.000000 34 H 9.946161 2.606809 1.780840 0.000000 35 H 8.241628 3.058889 4.236011 4.729364 0.000000 36 H 9.976013 2.501621 4.708849 4.530436 1.776864 37 H 9.043390 2.479588 4.850442 4.872739 1.774776 38 H 8.674156 4.031669 2.578967 3.457736 3.465979 39 H 10.510393 4.294654 4.522940 4.587784 3.518079 40 H 13.925517 4.492717 6.144089 4.650081 6.463196 41 H 12.992151 5.782404 6.599055 6.127678 5.550938 42 H 11.787535 4.886527 3.596470 2.547342 6.813415 43 H 6.635374 5.148401 4.650946 5.354873 5.913588 44 H 10.991157 6.956144 4.760828 5.185097 7.101444 45 H 4.581250 6.840230 5.913469 7.066196 6.677290 46 H 4.599561 5.560274 4.419249 5.953891 3.807349 47 H 2.671930 8.952780 7.692745 9.102649 8.169148 48 H 2.674015 8.039525 6.635845 8.292866 6.068428 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971423 4.806463 0.000000 39 H 3.124503 4.674996 2.428619 0.000000 40 H 4.971071 6.163839 6.053539 4.949664 0.000000 41 H 4.496164 6.265519 4.783760 2.503055 4.297202 42 H 6.390805 7.161694 4.508387 5.347531 4.611201 43 H 6.816814 5.600648 6.644492 8.326985 9.338631 44 H 7.239407 8.323884 3.672628 4.672843 7.087213 45 H 7.988892 6.719520 7.451203 9.300771 11.178526 46 H 5.513857 4.932374 4.323058 5.981048 9.463454 47 H 9.719137 8.517664 8.802966 10.735900 13.278247 48 H 7.830207 7.208900 6.394242 8.049113 11.893662 41 42 43 44 45 41 H 0.000000 42 H 6.216373 0.000000 43 H 10.468448 7.587743 0.000000 44 H 5.796658 4.162823 9.281037 0.000000 45 H 11.648575 9.217392 2.265009 10.098819 0.000000 46 H 8.456085 7.926528 4.785225 7.369440 4.294129 47 H 13.192794 11.099794 4.712146 11.254639 2.455969 48 H 10.498168 10.077473 6.340721 8.904295 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627617 0.0597914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186980585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1636 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2860 1668. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 -0.000000991 -0.000000831 2 9 0.000000154 -0.000001123 -0.000000218 3 9 0.000000078 0.000000304 -0.000000136 4 8 -0.000000146 0.000000595 0.000000184 5 7 -0.000000007 -0.000000462 0.000000764 6 7 0.000000061 0.000000066 -0.000000396 7 7 0.000000019 0.000000527 0.000002013 8 7 0.000000205 0.000000116 0.000002350 9 7 -0.000000127 0.000001338 0.000000123 10 6 0.000000196 -0.000000058 0.000000097 11 6 0.000000135 -0.000000151 -0.000000653 12 6 -0.000000016 -0.000000577 0.000000545 13 6 0.000000139 0.000000099 -0.000000120 14 6 0.000000109 0.000000400 -0.000001199 15 6 0.000000179 -0.000000588 -0.000000767 16 6 -0.000000061 -0.000000498 -0.000000076 17 6 -0.000000171 0.000000662 -0.000000097 18 6 0.000000133 -0.000000262 -0.000000614 19 6 -0.000000085 -0.000000413 -0.000000396 20 6 -0.000000172 0.000000737 0.000000126 21 6 -0.000000224 -0.000001235 0.000001486 22 6 0.000000266 -0.000001282 -0.000000845 23 6 0.000000077 0.000000256 -0.000000145 24 6 -0.000000019 0.000000018 -0.000000506 25 6 -0.000000614 -0.000000747 0.000001490 26 6 -0.000000004 -0.000000346 -0.000000538 27 6 -0.000000010 0.000000618 -0.000000125 28 6 0.000000050 0.000000033 -0.000000351 29 6 -0.000000151 0.000000934 -0.000000030 30 6 -0.000000075 0.000000694 -0.000000186 31 6 -0.000000086 0.000001038 0.000000003 32 1 0.000000144 -0.000000625 -0.000000879 33 1 -0.000000054 -0.000000603 0.000000582 34 1 0.000000061 -0.000001144 0.000000384 35 1 0.000000044 0.000000835 -0.000000995 36 1 0.000000048 0.000000571 -0.000001238 37 1 0.000000157 0.000000284 -0.000001692 38 1 -0.000000145 0.000000569 0.000000661 39 1 -0.000000103 0.000001103 0.000000220 40 1 0.000000152 -0.000000833 -0.000000366 41 1 -0.000000102 0.000001254 0.000000181 42 1 -0.000000131 -0.000001393 0.000001514 43 1 0.000000259 -0.000001454 -0.000000754 44 1 -0.000000325 0.000000437 0.000002459 45 1 0.000000162 -0.000000846 -0.000000628 46 1 -0.000000014 0.000000864 -0.000000129 47 1 0.000000094 -0.000000217 -0.000000393 48 1 -0.000000148 0.000001495 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002459 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000074 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 40 DE= 1.68D-11 DEPred=-7.27D-12 R=-2.32D+00 Trust test=-2.32D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00229 0.00299 0.00323 0.00533 Eigenvalues --- 0.00660 0.00981 0.01257 0.01426 0.01500 Eigenvalues --- 0.01801 0.01886 0.01977 0.02056 0.02074 Eigenvalues --- 0.02136 0.02143 0.02168 0.02175 0.02182 Eigenvalues --- 0.02187 0.02201 0.02211 0.02222 0.02240 Eigenvalues --- 0.02249 0.02269 0.02277 0.02304 0.02436 Eigenvalues --- 0.02459 0.02516 0.02591 0.02907 0.03905 Eigenvalues --- 0.04835 0.04899 0.05446 0.05554 0.05631 Eigenvalues --- 0.05704 0.05859 0.06080 0.06561 0.06617 Eigenvalues --- 0.07381 0.08165 0.08373 0.09282 0.13003 Eigenvalues --- 0.14450 0.15011 0.15624 0.15964 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16038 0.16085 0.16172 0.16843 0.17394 Eigenvalues --- 0.18399 0.19105 0.19887 0.21840 0.22080 Eigenvalues --- 0.22510 0.22746 0.23204 0.23800 0.24059 Eigenvalues --- 0.24401 0.24700 0.24773 0.24890 0.25011 Eigenvalues --- 0.25101 0.25559 0.25850 0.26511 0.26847 Eigenvalues --- 0.27629 0.28842 0.29361 0.30903 0.31367 Eigenvalues --- 0.32078 0.33040 0.33670 0.34442 0.34502 Eigenvalues --- 0.34529 0.34537 0.34782 0.35090 0.35231 Eigenvalues --- 0.35404 0.35411 0.35419 0.35488 0.35550 Eigenvalues --- 0.35563 0.35627 0.35806 0.35899 0.36029 Eigenvalues --- 0.36300 0.40892 0.41743 0.42431 0.42662 Eigenvalues --- 0.42999 0.44050 0.44976 0.45573 0.46324 Eigenvalues --- 0.46580 0.46787 0.47544 0.47643 0.47708 Eigenvalues --- 0.48853 0.48973 0.49655 0.51473 0.52234 Eigenvalues --- 0.53549 0.53906 0.55893 0.56732 0.60768 Eigenvalues --- 0.64580 0.66250 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.13831245D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33215706D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 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2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 -0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09669 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96766 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A17 1.85587 0.00000 0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 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0.00000 0.00000 0.00000 -0.00327 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.626318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741944 -1.722654 2.571856 2 9 0 -3.563213 -1.079043 1.751146 3 9 0 -7.003419 -1.085905 -1.415177 4 8 0 -0.861050 0.261832 -1.267189 5 7 0 -2.107423 2.032399 0.712571 6 7 0 1.542998 -1.031350 0.240426 7 7 0 -1.803219 2.730193 -0.401200 8 7 0 -3.486657 3.731689 0.713704 9 7 0 8.625030 0.979061 -1.666846 10 6 0 -1.548492 -0.219665 -0.143561 11 6 0 -0.888589 -1.574663 0.260121 12 6 0 -1.410702 0.799484 1.010327 13 6 0 -3.027495 -0.455811 -0.472252 14 6 0 -0.801804 -2.523276 -0.936551 15 6 0 0.472857 -1.397993 0.874650 16 6 0 -3.961874 -0.871115 0.476143 17 6 0 -3.506022 -0.266409 -1.770077 18 6 0 2.642429 -0.977839 1.065739 19 6 0 -5.299027 -1.089467 0.191706 20 6 0 -4.839470 -0.473291 -2.106985 21 6 0 -3.113897 2.640283 1.359494 22 6 0 2.393889 -1.320046 2.371692 23 6 0 -5.716080 -0.881634 -1.114401 24 6 0 3.935413 -0.568208 0.499878 25 6 0 -2.660017 3.737381 -0.356141 26 6 0 5.118490 -0.610005 1.251155 27 6 0 3.993904 -0.121292 -0.827480 28 6 0 6.324512 -0.212772 0.699321 29 6 0 5.195589 0.277561 -1.389837 30 6 0 6.370482 0.235299 -0.628204 31 6 0 7.613586 0.645407 -1.201630 32 1 0 -1.537098 -2.017815 1.022836 33 1 0 -0.349858 1.024245 1.148841 34 1 0 -1.820090 0.405585 1.940716 35 1 0 -0.139138 -2.106825 -1.696463 36 1 0 -1.790166 -2.680213 -1.376184 37 1 0 -0.406781 -3.491958 -0.619614 38 1 0 -1.040635 1.219538 -1.328210 39 1 0 -2.795522 0.044841 -2.527636 40 1 0 -5.988119 -1.410011 0.963769 41 1 0 -5.199830 -0.323423 -3.118371 42 1 0 -3.530531 2.262016 2.282779 43 1 0 3.076458 -1.352366 3.208767 44 1 0 -2.679243 4.499912 -1.122546 45 1 0 5.103993 -0.963454 2.277070 46 1 0 3.078118 -0.091583 -1.407386 47 1 0 7.235361 -0.249668 1.287345 48 1 0 5.232001 0.623844 -2.417338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429693 0.000000 3 F 8.734560 4.675539 0.000000 4 O 4.609342 4.267315 6.290230 0.000000 5 N 5.067175 3.588737 6.182387 2.933906 0.000000 6 N 2.560304 5.325218 8.705472 3.118440 4.789056 7 N 5.928302 4.715978 6.529382 2.780365 1.349052 8 N 7.147282 4.921919 6.333163 4.780968 2.188577 9 N 9.349273 12.824653 15.766288 9.521547 11.043401 10 C 3.857274 2.896126 5.667769 1.402481 2.473289 11 C 2.832783 3.102001 6.358982 2.388754 3.834210 12 C 3.665165 2.951437 6.380928 2.403802 1.447121 13 C 5.008009 2.370424 4.134501 2.416696 2.905431 14 C 3.915746 4.115204 6.383976 2.805290 5.017810 15 C 1.748805 4.142443 7.825305 3.020231 4.295545 16 C 5.219487 1.351960 3.588066 3.733348 3.453300 17 C 6.246459 3.614229 3.609614 2.743686 3.661166 18 C 2.536726 6.244199 9.960372 4.387904 5.634480 19 C 6.523754 2.333454 2.342443 4.863129 4.494851 20 C 7.389495 4.108642 2.352991 4.132008 4.657516 21 C 5.947483 3.766784 6.059014 4.199025 1.342021 22 C 1.712040 5.994183 10.134328 5.132097 5.852639 23 C 7.483440 3.589591 1.337697 4.990208 4.985160 24 C 3.977949 7.619450 11.117261 5.178566 6.582117 25 C 7.068132 5.334263 6.576533 4.018175 2.086736 26 C 4.704933 8.708729 12.420809 6.546530 7.712730 27 C 4.969415 8.042178 11.055179 4.889858 6.651041 28 C 6.078749 9.981176 13.522840 7.464898 8.725738 29 C 6.287354 9.403338 12.274994 6.057901 7.799588 30 C 6.764200 10.298888 13.462026 7.259756 8.769386 31 C 8.189406 11.688176 14.720730 8.483565 10.004296 32 H 2.771393 2.348802 6.057477 3.301219 4.101923 33 H 3.280618 3.887447 7.436182 2.584529 2.072618 34 H 3.389950 2.297506 6.352437 3.351280 2.058501 35 H 4.375207 4.966551 6.945485 2.513159 5.177912 36 H 4.787015 3.935433 5.451729 3.087193 5.164520 37 H 3.825635 4.626632 7.066658 3.836229 5.931731 38 H 5.200442 4.596663 6.393546 0.976308 2.442042 39 H 6.453102 4.490037 4.496948 2.319051 3.863005 40 H 6.926575 2.570928 2.606772 5.836015 5.193562 41 H 8.345131 5.192463 2.595223 4.753358 5.457929 42 H 5.849376 3.383250 6.078191 4.871256 2.131551 43 H 2.448004 6.803279 11.093051 6.176065 6.675347 44 H 8.004589 6.337526 7.070041 4.613899 3.127818 45 H 4.437426 8.683917 12.658480 7.045909 7.964127 46 H 4.894125 7.420153 10.130455 3.957474 5.991273 47 H 6.781159 10.840304 14.517086 8.505242 9.634616 48 H 7.110465 9.880884 12.394881 6.211213 8.102315 6 7 8 9 10 6 N 0.000000 7 N 5.075240 0.000000 8 N 6.943195 2.253878 0.000000 9 N 7.604907 10.649728 12.646618 0.000000 10 C 3.219253 2.972024 4.483813 10.356539 0.000000 11 C 2.491624 4.450357 5.925628 10.037114 1.560273 12 C 3.559360 2.423658 3.604913 10.388235 1.545674 13 C 4.661391 3.413872 4.376354 11.801155 1.533380 14 C 3.018147 5.374790 7.004024 10.082901 2.548137 15 C 1.296870 4.883670 6.482074 8.863832 2.551678 16 C 5.512246 4.289399 4.633364 12.901385 2.575429 17 C 5.488156 3.708502 4.706838 12.195257 2.545518 18 C 1.375774 5.972035 7.737524 6.862069 4.427308 19 C 6.842445 5.211719 5.176940 14.199028 3.864644 20 C 6.823318 4.731895 5.241016 13.549754 3.840559 21 C 6.034888 2.196816 1.321802 12.236045 3.590121 22 C 2.312932 6.458257 7.927784 7.773211 4.804134 23 C 7.385945 5.372563 5.440132 14.471863 4.330072 24 C 2.450605 6.680066 8.580323 5.392703 5.532514 25 C 6.384515 1.323087 1.352011 11.690961 4.115688 26 C 3.739419 7.861123 9.653378 4.830702 6.822481 27 C 2.824105 6.474513 8.554502 4.833491 5.585300 28 C 4.872733 8.713909 10.574403 3.508789 7.917998 29 C 4.208613 7.481719 9.577958 3.511396 6.876269 30 C 5.065917 8.549001 10.544603 2.591321 7.946825 31 C 6.460888 9.677977 11.679427 1.162226 9.263451 32 H 3.327503 4.964099 6.078909 10.930897 2.143352 33 H 2.938298 2.724912 4.166426 9.406314 2.157392 34 H 4.033130 3.299797 3.917393 11.065438 2.192924 35 H 2.781684 5.276705 7.148638 9.291620 2.821198 36 H 4.054893 5.497568 6.954006 11.043146 2.762619 37 H 3.255134 6.380667 7.965202 10.132143 3.498290 38 H 3.768591 1.929497 4.057503 9.674585 1.931998 39 H 5.257672 3.566162 4.957499 11.490986 2.703490 40 H 7.575245 6.042997 5.723366 15.039014 4.727938 41 H 7.566268 5.314560 5.836410 13.961739 4.710895 42 H 6.384212 3.225917 2.150316 12.845356 3.996792 43 H 3.356427 7.315080 8.668762 7.745567 5.823339 44 H 7.090830 2.102299 2.147998 11.852394 4.950900 45 H 4.102830 8.278028 9.914017 5.632543 7.118162 46 H 2.440294 5.727327 7.887502 5.655249 4.797830 47 H 5.840382 9.665748 11.451722 3.488294 8.899689 48 H 4.838607 7.615500 9.771239 3.493146 7.201156 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527415 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897431 3.867081 2.484244 0.000000 16 C 3.160179 3.095922 1.394631 3.835543 4.483665 17 C 3.561487 3.641035 1.396141 3.619532 4.909841 18 C 3.670601 4.426039 5.897963 4.273205 2.218128 19 C 4.437574 4.399698 2.449942 4.853224 5.820330 20 C 4.735575 4.805626 2.440473 4.677083 6.161658 21 C 4.891461 2.532061 3.598410 6.105730 5.422873 22 C 3.911294 4.562963 6.182744 4.754438 2.436714 23 C 5.066979 5.086935 2.796814 5.184277 6.521187 24 C 4.933703 5.541849 7.031341 5.322297 3.580265 25 C 5.633431 3.472645 4.210864 6.556344 6.140180 26 C 6.164229 6.683937 8.327724 6.595191 4.727007 27 C 5.209021 5.782312 7.038334 5.364722 4.113999 28 C 7.353670 7.807363 9.428239 7.668042 5.973053 29 C 6.570412 7.048140 8.306559 6.634672 5.499053 30 C 7.533870 7.971820 9.424645 7.690676 6.301444 31 C 8.907997 9.292700 10.722746 8.996088 7.712097 32 H 1.094844 2.820161 2.626105 2.152985 2.108568 33 H 2.798996 1.093204 3.462405 4.139809 2.572795 34 H 2.759254 1.090128 2.832357 4.230106 3.105962 35 H 2.161734 4.170158 3.545017 1.090882 2.736348 36 H 2.170846 4.236474 2.701119 1.093053 3.439711 37 H 2.163814 4.699046 4.013484 1.093087 2.718690 38 H 3.217682 2.404610 2.736252 3.770821 3.740952 39 H 3.745768 3.873550 2.128160 3.619625 4.933520 40 H 5.150480 5.082990 3.426069 5.634576 6.461602 41 H 5.618417 5.715291 3.426151 5.379808 7.019850 42 H 5.078495 2.872596 3.902541 6.380365 5.604070 43 H 4.946264 5.440423 7.184146 5.796171 3.496988 44 H 6.482181 4.455503 5.010324 7.272175 6.979241 45 H 6.352377 6.866865 8.598696 6.902089 4.858295 46 H 4.551359 5.175793 6.187539 4.603108 3.701592 47 H 8.295141 8.713890 10.414648 8.643554 6.871713 48 H 7.033053 7.476981 8.553847 6.964474 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631428 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142454 2.423808 0.000000 21 C 3.718775 4.289153 6.805321 4.477673 4.968744 22 C 6.647584 7.285146 1.372732 7.999153 8.549680 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903130 7.785803 1.469627 9.254273 9.154415 25 C 4.860634 4.329581 7.236779 5.528379 5.054229 26 C 9.117118 9.144841 2.510092 10.482222 10.509842 27 C 8.096671 7.560320 2.478797 9.398653 8.932499 28 C 10.309848 10.136084 3.778534 11.667601 11.514240 29 C 9.415969 8.726885 3.758258 10.700795 10.088632 30 C 10.449944 9.954945 4.270775 11.773050 11.329251 31 C 11.794323 11.171402 5.699850 13.102929 12.535939 32 H 2.737396 3.839850 4.307185 3.962917 4.804892 33 H 4.134196 4.488568 3.601254 5.466092 5.744531 34 H 2.891743 4.130851 4.753265 4.170997 5.125716 35 H 4.567331 3.837768 4.079397 5.587903 4.993004 36 H 3.379389 2.987602 5.339378 4.159430 3.834427 37 H 4.550626 4.618769 4.296381 5.510379 5.565371 38 H 4.019970 2.912288 4.911662 5.076963 4.231230 39 H 3.349931 1.084243 6.597691 3.866395 2.150147 40 H 2.152639 3.865558 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912691 3.399011 1.084077 42 H 3.642321 4.776942 7.076954 4.328118 5.335284 43 H 7.565511 8.324496 2.218383 8.906207 9.575589 44 H 5.748815 4.880643 7.944466 6.311234 5.510758 45 H 9.243474 9.539268 2.743506 10.610723 10.878081 46 H 7.329177 6.596439 2.663009 8.586583 7.957596 47 H 11.243769 11.168054 4.655574 12.610177 12.544841 48 H 9.753691 8.807074 4.626348 10.983856 10.135806 21 22 23 24 25 21 C 0.000000 22 C 6.858896 0.000000 23 C 5.029454 8.838362 0.000000 24 C 7.792697 2.538749 9.790580 0.000000 25 C 2.086392 7.652490 5.590150 7.922787 0.000000 26 C 8.851458 3.030382 11.093131 1.402083 9.054741 27 C 7.932843 3.772501 9.743934 1.401797 7.706243 28 C 9.882273 4.412785 12.194786 2.423614 9.871143 29 C 9.065806 4.954894 10.976526 2.423714 8.645775 30 C 9.984405 5.218407 12.147795 2.801384 9.689609 31 C 11.207934 6.623962 13.417133 4.230478 10.762066 32 H 4.929251 4.214138 4.829345 5.685352 6.023687 33 H 3.208717 3.810408 6.127885 4.617424 3.868192 34 H 2.646815 4.573966 5.115605 6.012496 4.133025 35 H 6.381465 4.856452 5.739528 4.877829 6.504309 36 H 6.127305 5.779528 4.326225 6.384546 6.556115 37 H 6.989258 4.637765 5.936941 5.353151 7.576928 38 H 3.679767 5.651081 5.130344 5.594550 3.147515 39 H 4.684811 7.266107 3.374203 7.405887 4.285861 40 H 4.982231 8.499906 2.161475 9.969971 6.270093 41 H 5.760724 9.423302 2.143365 9.828749 5.529077 42 H 1.081261 6.923714 5.118593 8.181028 3.146171 43 H 7.594838 1.080574 9.809184 2.948015 8.457023 44 H 3.131719 8.474566 6.179278 8.489509 1.081295 45 H 9.020121 2.735100 11.339433 2.163380 9.450476 46 H 7.311618 4.032210 8.834474 2.144710 6.977984 47 H 10.745426 5.075566 13.187403 3.407526 10.794263 48 H 9.380006 5.896473 11.127650 3.407679 8.730785 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806682 6.132900 8.072655 7.511247 8.386435 33 H 5.708246 4.907786 6.802903 6.144461 6.995948 34 H 7.046334 6.460886 8.261838 7.767158 8.585676 35 H 6.210602 4.666852 7.148845 5.851379 7.000134 36 H 7.675819 6.348592 8.731779 7.586131 8.698037 37 H 6.506462 5.547128 7.602825 6.796254 7.734585 38 H 6.923524 5.234037 7.772244 6.307267 7.508888 39 H 8.794298 7.001032 9.677533 8.075061 9.362679 40 H 11.139092 10.223021 12.373528 11.552606 12.568868 41 H 11.209042 9.477014 12.140736 10.555271 11.848427 42 H 9.171604 8.483572 10.283666 9.673228 10.517198 43 H 2.924592 4.318396 4.259794 5.319261 5.300342 44 H 9.620309 8.122406 10.324543 8.939389 10.016428 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871947 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311719 3.267958 0.000000 34 H 9.946160 2.606810 1.780840 0.000000 35 H 8.241624 3.058889 4.236007 4.729364 0.000000 36 H 9.976009 2.501621 4.708847 4.530438 1.776864 37 H 9.043385 2.479588 4.850439 4.872738 1.774776 38 H 8.674168 4.031669 2.578972 3.457738 3.465978 39 H 10.510400 4.294651 4.522940 4.587786 3.518081 40 H 13.925519 4.492717 6.144090 4.650084 6.463201 41 H 12.992157 5.782401 6.599056 6.127680 5.550942 42 H 11.787530 4.886531 3.596467 2.547342 6.813420 43 H 6.635377 5.148400 4.650937 5.354860 5.913590 44 H 10.991169 6.956142 4.760829 5.185097 7.101443 45 H 4.581250 6.840239 5.913403 7.066140 6.677326 46 H 4.599561 5.560267 4.419319 5.953940 3.807295 47 H 2.671930 8.952785 7.692697 9.102607 8.169172 48 H 2.674016 8.039519 6.635895 8.292905 6.068389 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971418 4.806462 0.000000 39 H 3.124500 4.674995 2.428614 0.000000 40 H 4.971077 6.163842 6.053536 4.949664 0.000000 41 H 4.496164 6.265519 4.783755 2.503054 4.297202 42 H 6.390814 7.161698 4.508390 5.347541 4.611216 43 H 6.816816 5.600652 6.644495 8.326984 9.338624 44 H 7.239405 8.323882 3.672626 4.672842 7.087211 45 H 7.988926 6.719578 7.451171 9.300763 11.178512 46 H 5.513815 4.932307 4.323127 5.981072 9.463471 47 H 9.719160 8.517703 8.802943 10.735895 13.278236 48 H 7.830174 7.208849 6.394295 8.049133 11.893677 41 42 43 44 45 41 H 0.000000 42 H 6.216388 0.000000 43 H 10.468445 7.587721 0.000000 44 H 5.796657 4.162824 9.281030 0.000000 45 H 11.648570 9.217304 2.264996 10.098738 0.000000 46 H 8.456100 7.926599 4.785232 7.369542 4.294129 47 H 13.192792 11.099724 4.712142 11.254575 2.455968 48 H 10.498184 10.077533 6.340728 8.904391 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187304864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1621 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2257 2126. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000237 -0.000001722 -0.000001101 2 9 0.000000117 -0.000001043 -0.000000443 3 9 -0.000000179 0.000000274 -0.000000192 4 8 -0.000000019 0.000000562 0.000000130 5 7 -0.000000103 -0.000000399 0.000001469 6 7 0.000000216 -0.000000294 -0.000000523 7 7 -0.000000839 -0.000000515 0.000000944 8 7 -0.000000938 -0.000001210 0.000001365 9 7 -0.000000228 0.000001296 0.000000174 10 6 -0.000000058 -0.000000099 0.000000171 11 6 0.000000089 -0.000000129 -0.000000706 12 6 0.000000002 -0.000000490 0.000000363 13 6 -0.000000151 0.000000088 -0.000000253 14 6 0.000000098 0.000000351 -0.000001192 15 6 0.000000083 -0.000000009 -0.000000415 16 6 0.000000127 -0.000000520 -0.000000041 17 6 0.000000043 0.000000723 0.000000249 18 6 -0.000000053 -0.000000532 -0.000000666 19 6 0.000000091 -0.000000388 -0.000000206 20 6 -0.000000197 0.000000733 0.000000035 21 6 0.000000474 -0.000000820 0.000001734 22 6 0.000000217 -0.000000677 -0.000000566 23 6 0.000000203 0.000000263 -0.000000154 24 6 0.000000102 -0.000000096 -0.000000432 25 6 0.000000630 0.000000977 0.000002881 26 6 0.000000207 -0.000000273 -0.000000542 27 6 -0.000000100 0.000000639 -0.000000231 28 6 -0.000000094 -0.000000077 -0.000000299 29 6 -0.000000065 0.000001020 0.000000018 30 6 -0.000000039 0.000000672 -0.000000142 31 6 0.000000034 0.000001102 -0.000000077 32 1 0.000000231 -0.000000656 -0.000000890 33 1 -0.000000031 -0.000000570 0.000000587 34 1 0.000000014 -0.000001100 0.000000317 35 1 0.000000031 0.000000855 -0.000000992 36 1 0.000000099 0.000000600 -0.000001197 37 1 0.000000149 0.000000279 -0.000001683 38 1 -0.000000084 0.000000666 0.000000782 39 1 -0.000000129 0.000001066 0.000000215 40 1 0.000000131 -0.000000848 -0.000000357 41 1 -0.000000144 0.000001254 0.000000110 42 1 -0.000000052 -0.000001245 0.000001327 43 1 0.000000227 -0.000001393 -0.000000788 44 1 -0.000000365 0.000000392 0.000002386 45 1 0.000000162 -0.000000882 -0.000000668 46 1 -0.000000063 0.000000895 -0.000000156 47 1 0.000000083 -0.000000245 -0.000000421 48 1 -0.000000167 0.000001527 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002881 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000707 RMS 0.000000099 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 DE= -4.46D-11 DEPred=-2.63D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00133 0.00230 0.00287 0.00319 0.00525 Eigenvalues --- 0.00670 0.00982 0.01260 0.01438 0.01497 Eigenvalues --- 0.01802 0.01891 0.02004 0.02056 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02182 Eigenvalues --- 0.02187 0.02210 0.02213 0.02222 0.02240 Eigenvalues --- 0.02249 0.02269 0.02278 0.02302 0.02440 Eigenvalues --- 0.02450 0.02518 0.02802 0.02906 0.03907 Eigenvalues --- 0.04864 0.04902 0.05438 0.05551 0.05629 Eigenvalues --- 0.05704 0.05863 0.06038 0.06558 0.06609 Eigenvalues --- 0.07405 0.08145 0.08371 0.09277 0.13010 Eigenvalues --- 0.14420 0.15100 0.15603 0.15965 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16039 0.16087 0.16176 0.16826 0.17402 Eigenvalues --- 0.18263 0.19083 0.20089 0.21865 0.22082 Eigenvalues --- 0.22519 0.22745 0.23165 0.23791 0.24042 Eigenvalues --- 0.24364 0.24694 0.24776 0.24901 0.25005 Eigenvalues --- 0.25103 0.25574 0.25849 0.26521 0.26796 Eigenvalues --- 0.27650 0.28845 0.29378 0.30910 0.31366 Eigenvalues --- 0.32081 0.33073 0.33660 0.34440 0.34501 Eigenvalues --- 0.34533 0.34535 0.34783 0.35069 0.35233 Eigenvalues --- 0.35402 0.35411 0.35415 0.35489 0.35550 Eigenvalues --- 0.35561 0.35628 0.35811 0.35894 0.36031 Eigenvalues --- 0.36294 0.40881 0.41737 0.42432 0.42654 Eigenvalues --- 0.42991 0.44126 0.44955 0.45571 0.46296 Eigenvalues --- 0.46580 0.46787 0.47542 0.47643 0.47707 Eigenvalues --- 0.48864 0.48971 0.49671 0.51434 0.52263 Eigenvalues --- 0.53563 0.53870 0.55886 0.56740 0.60750 Eigenvalues --- 0.64537 0.66267 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.47364642D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32807554D-03 Quartic linear search produced a step of -0.18321. Iteration 1 RMS(Cart)= 0.00003695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 -0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 -0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 -0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 -0.00000 0.00000 0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 -0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 0.00000 -0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04914 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04996 R49 2.64713 0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 -0.00000 0.00000 1.56214 A2 1.87202 -0.00000 -0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 -0.00000 -0.00000 0.00000 0.00000 2.09670 A4 1.91007 -0.00000 -0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 -0.00000 0.00000 0.00000 1.95741 A7 1.79221 0.00000 -0.00000 0.00000 0.00000 1.79221 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 -0.00000 -0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 -0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 -0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 -0.00000 -0.00000 -0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 -0.00000 -0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 -0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 -0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 -0.00000 -0.00000 -0.00000 -0.00000 1.94468 A22 1.89453 0.00000 0.00000 0.00000 0.00000 1.89453 A23 1.87827 0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 0.00000 -0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14875 -0.00000 -0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 -0.00000 0.00000 0.00000 1.92060 A31 1.93095 -0.00000 -0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 0.00000 -0.00000 0.00000 0.00000 1.92120 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 -0.00000 -0.00000 0.00000 0.00000 2.18989 A39 2.08238 -0.00000 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1.92256 A58 2.10819 0.00000 0.00000 -0.00000 -0.00000 2.10819 A59 2.25243 0.00000 -0.00000 0.00000 0.00000 2.25243 A60 2.06952 -0.00000 -0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 0.00000 -0.00000 0.00000 0.00000 2.12675 A64 2.08308 -0.00000 -0.00000 -0.00000 -0.00000 2.08308 A65 2.07336 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A66 2.00389 -0.00000 -0.00000 0.00000 0.00000 2.00389 A67 2.12258 0.00000 -0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 0.00000 -0.00000 0.00000 0.00000 2.10936 A70 2.10018 -0.00000 -0.00000 0.00000 0.00000 2.10018 A71 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A72 2.10870 -0.00000 -0.00000 0.00000 0.00000 2.10870 A73 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A74 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A75 2.09177 0.00000 -0.00000 0.00000 0.00000 2.09177 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.09054 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A78 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A79 2.10069 -0.00000 -0.00000 -0.00000 -0.00000 2.10069 A80 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A81 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A82 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A83 2.09757 -0.00000 -0.00000 0.00000 0.00000 2.09757 A84 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 A85 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D1 0.00642 0.00000 0.00000 0.00001 0.00001 0.00643 D2 3.12627 0.00000 -0.00000 0.00000 0.00000 3.12627 D3 -0.00459 -0.00000 -0.00000 -0.00001 -0.00001 -0.00459 D4 3.13252 -0.00000 -0.00000 0.00001 0.00001 3.13252 D5 -2.79521 -0.00000 0.00000 0.00000 0.00000 -2.79521 D6 -0.71523 0.00000 0.00000 0.00000 0.00000 -0.71522 D7 1.40801 0.00000 0.00000 0.00000 0.00000 1.40802 D8 3.10170 0.00000 0.00000 0.00001 0.00001 3.10171 D9 0.00179 0.00000 0.00000 0.00001 0.00001 0.00180 D10 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-0.00821 0.00000 0.00000 0.00001 0.00002 -0.00819 D29 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D30 -0.90634 -0.00000 -0.00000 0.00000 0.00000 -0.90634 D31 1.25681 -0.00000 -0.00000 0.00000 0.00000 1.25681 D32 -2.97677 0.00000 -0.00000 0.00000 0.00000 -2.97677 D33 -2.97694 -0.00000 -0.00000 0.00000 0.00000 -2.97694 D34 -0.81379 -0.00000 -0.00000 0.00000 0.00000 -0.81379 D35 1.23581 -0.00000 -0.00000 0.00000 0.00000 1.23581 D36 1.19012 0.00000 -0.00000 0.00000 0.00000 1.19012 D37 -2.92991 0.00000 -0.00000 0.00000 0.00000 -2.92991 D38 -0.88031 0.00000 -0.00000 0.00000 0.00000 -0.88031 D39 1.17239 0.00000 0.00000 -0.00000 -0.00000 1.17239 D40 -0.91191 0.00000 0.00000 -0.00000 -0.00000 -0.91191 D41 -3.01261 -0.00000 -0.00000 -0.00000 -0.00000 -3.01261 D42 -3.05965 0.00000 0.00000 -0.00000 -0.00000 -3.05965 D43 1.13923 0.00000 0.00000 -0.00000 -0.00000 1.13923 D44 -0.96147 -0.00000 -0.00000 -0.00000 -0.00000 -0.96147 D45 -0.95496 0.00000 0.00000 -0.00000 -0.00000 -0.95496 D46 -3.03926 0.00000 0.00000 -0.00000 -0.00000 -3.03926 D47 1.14323 -0.00000 -0.00000 -0.00000 -0.00000 1.14322 D48 -3.08486 0.00000 -0.00000 -0.00000 -0.00000 -3.08486 D49 0.06346 0.00000 -0.00000 -0.00000 -0.00000 0.06345 D50 1.13851 0.00000 -0.00000 -0.00000 -0.00000 1.13851 D51 -1.99636 0.00000 -0.00000 -0.00000 -0.00000 -1.99636 D52 -0.97386 -0.00000 -0.00000 -0.00000 -0.00000 -0.97386 D53 2.17445 -0.00000 -0.00000 -0.00000 -0.00000 2.17445 D54 1.12449 0.00000 -0.00000 0.00000 0.00000 1.12449 D55 -0.97662 0.00000 -0.00000 0.00000 0.00000 -0.97662 D56 -3.06792 0.00000 -0.00000 0.00000 0.00000 -3.06792 D57 -1.06613 -0.00000 -0.00000 -0.00000 -0.00000 -1.06613 D58 3.11594 -0.00000 -0.00000 -0.00000 -0.00000 3.11594 D59 1.02464 -0.00000 -0.00000 -0.00000 -0.00000 1.02464 D60 -3.11782 0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06425 0.00000 -0.00000 0.00000 0.00000 1.06425 D62 -1.02705 0.00000 -0.00000 0.00000 0.00000 -1.02705 D63 1.93084 0.00000 0.00000 0.00001 0.00001 1.93085 D64 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0.00000 0.00000 0.00000 -3.14119 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00866 -0.00000 -0.00000 -0.00000 -0.00000 -0.00867 D85 0.00218 0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13445 0.00000 0.00000 -0.00001 -0.00001 -3.13446 D87 3.13821 0.00000 0.00000 0.00001 0.00001 3.13822 D88 0.00158 -0.00000 0.00000 -0.00001 -0.00001 0.00158 D89 -3.03705 0.00000 0.00001 -0.00008 -0.00007 -3.03712 D90 0.10534 0.00000 0.00001 -0.00008 -0.00007 0.10527 D91 0.11032 0.00000 0.00001 -0.00009 -0.00007 0.11024 D92 -3.03048 0.00000 0.00001 -0.00009 -0.00007 -3.03055 D93 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D98 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D99 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D100 3.13832 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 -0.00000 -0.00000 0.00000 0.00000 3.13669 D120 -0.00327 -0.00000 -0.00000 0.00000 0.00000 -0.00326 D121 0.00183 -0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D123 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.048971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722690 2.571840 2 9 0 -3.563208 -1.079052 1.751142 3 9 0 -7.003422 -1.085896 -1.415171 4 8 0 -0.861052 0.261841 -1.267189 5 7 0 -2.107425 2.032398 0.712580 6 7 0 1.542999 -1.031348 0.240421 7 7 0 -1.803225 2.730195 -0.401191 8 7 0 -3.486661 3.731686 0.713720 9 7 0 8.625035 0.979057 -1.666843 10 6 0 -1.548492 -0.219661 -0.143563 11 6 0 -0.888588 -1.574662 0.260110 12 6 0 -1.410702 0.799482 1.010329 13 6 0 -3.027496 -0.455807 -0.472253 14 6 0 -0.801804 -2.523267 -0.936567 15 6 0 0.472857 -1.397998 0.874641 16 6 0 -3.961873 -0.871116 0.476143 17 6 0 -3.506027 -0.266397 -1.770075 18 6 0 2.642430 -0.977846 1.065734 19 6 0 -5.299026 -1.089468 0.191708 20 6 0 -4.839475 -0.473278 -2.106981 21 6 0 -3.113896 2.640280 1.359508 22 6 0 2.393890 -1.320070 2.371683 23 6 0 -5.716083 -0.881627 -1.114397 24 6 0 3.935414 -0.568210 0.499877 25 6 0 -2.660017 3.737388 -0.356121 26 6 0 5.118479 -0.609937 1.251178 27 6 0 3.993919 -0.121360 -0.827503 28 6 0 6.324501 -0.212707 0.699345 29 6 0 5.195605 0.277493 -1.389859 30 6 0 6.370485 0.235296 -0.628203 31 6 0 7.613589 0.645404 -1.201628 32 1 0 -1.537098 -2.017820 1.022823 33 1 0 -0.349858 1.024243 1.148844 34 1 0 -1.820090 0.405579 1.940717 35 1 0 -0.139137 -2.106812 -1.696477 36 1 0 -1.790166 -2.680200 -1.376201 37 1 0 -0.406781 -3.491952 -0.619636 38 1 0 -1.040636 1.219548 -1.328204 39 1 0 -2.795529 0.044857 -2.527634 40 1 0 -5.988117 -1.410016 0.963770 41 1 0 -5.199838 -0.323404 -3.118366 42 1 0 -3.530527 2.262010 2.282792 43 1 0 3.076460 -1.352409 3.208756 44 1 0 -2.679245 4.499920 -1.122523 45 1 0 5.103972 -0.963327 2.277114 46 1 0 3.078142 -0.091701 -1.407426 47 1 0 7.235340 -0.249548 1.287387 48 1 0 5.232026 0.623723 -2.417377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429693 0.000000 3 F 8.734559 4.675539 0.000000 4 O 4.609351 4.267314 6.290232 0.000000 5 N 5.067194 3.588738 6.182384 2.933906 0.000000 6 N 2.560303 5.325214 8.705474 3.118442 4.789056 7 N 5.928322 4.715977 6.529376 2.780362 1.349052 8 N 7.147304 4.921920 6.333158 4.780967 2.188577 9 N 9.349274 12.824652 15.766294 9.521552 11.043408 10 C 3.857282 2.896125 5.667769 1.402481 2.473289 11 C 2.832782 3.101999 6.358982 2.388754 3.834211 12 C 3.665183 2.951436 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416697 2.905430 14 C 3.915739 4.115203 6.383978 2.805289 5.017810 15 C 1.748805 4.142440 7.825305 3.020234 4.295548 16 C 5.219488 1.351960 3.588066 3.733348 3.453299 17 C 6.246463 3.614229 3.609614 2.743688 3.661164 18 C 2.536727 6.244195 9.960373 4.387908 5.634484 19 C 6.523754 2.333454 2.342443 4.863130 4.494849 20 C 7.389498 4.108642 2.352991 4.132010 4.657514 21 C 5.947503 3.766788 6.059014 4.199025 1.342021 22 C 1.712040 5.994179 10.134327 5.132103 5.852649 23 C 7.483441 3.589591 1.337698 4.990209 4.985158 24 C 3.977950 7.619447 11.117264 5.178570 6.582120 25 C 7.068151 5.334267 6.576536 4.018177 2.086736 26 C 4.704933 8.708716 12.420807 6.546522 7.712698 27 C 4.969417 8.042186 11.055189 4.889878 6.651084 28 C 6.078749 9.981164 13.522839 7.464892 8.725711 29 C 6.287356 9.403345 12.275004 6.057919 7.799627 30 C 6.764201 10.298886 13.462031 7.259761 8.769391 31 C 8.189407 11.688174 14.720735 8.483570 10.004302 32 H 2.771391 2.348800 6.057475 3.301219 4.101925 33 H 3.280639 3.887445 7.436181 2.584529 2.072618 34 H 3.389968 2.297505 6.352434 3.351280 2.058500 35 H 4.375201 4.966551 6.945488 2.513158 5.177911 36 H 4.787009 3.935433 5.451731 3.087190 5.164518 37 H 3.825622 4.626631 7.066658 3.836228 5.931730 38 H 5.200453 4.596663 6.393548 0.976308 2.442040 39 H 6.453108 4.490037 4.496949 2.319052 3.863003 40 H 6.926573 2.570928 2.606772 5.836016 5.193561 41 H 8.345134 5.192463 2.595223 4.753360 5.457927 42 H 5.849396 3.383255 6.078191 4.871257 2.131551 43 H 2.448003 6.803276 11.093051 6.176074 6.675364 44 H 8.004609 6.337529 7.070042 4.613900 3.127819 45 H 4.437426 8.683896 12.658475 7.045894 7.964067 46 H 4.894128 7.420172 10.130470 3.957512 5.991354 47 H 6.781159 10.840286 14.517082 8.505230 9.634570 48 H 7.110468 9.880898 12.394895 6.211239 8.102378 6 7 8 9 10 6 N 0.000000 7 N 5.075242 0.000000 8 N 6.943196 2.253878 0.000000 9 N 7.604907 10.649740 12.646628 0.000000 10 C 3.219254 2.972021 4.483812 10.356542 0.000000 11 C 2.491625 4.450356 5.925628 10.037114 1.560273 12 C 3.559360 2.423658 3.604913 10.388239 1.545674 13 C 4.661392 3.413868 4.376352 11.801159 1.533380 14 C 3.018149 5.374786 7.004023 10.082899 2.548136 15 C 1.296870 4.883674 6.482078 8.863832 2.551680 16 C 5.512246 4.289396 4.633363 12.901386 2.575429 17 C 5.488160 3.708495 4.706833 12.195264 2.545518 18 C 1.375774 5.972042 7.737529 6.862070 4.427310 19 C 6.842445 5.211715 5.176938 14.199030 3.864644 20 C 6.823321 4.731889 5.241010 13.549761 3.840560 21 C 6.034888 2.196816 1.321802 12.236051 3.590122 22 C 2.312932 6.458270 7.927796 7.773213 4.804138 23 C 7.385947 5.372557 5.440127 14.471869 4.330072 24 C 2.450605 6.680073 8.580328 5.392703 5.532516 25 C 6.384515 1.323087 1.352011 11.690969 4.115690 26 C 3.739422 7.861094 9.653340 4.830702 6.822472 27 C 2.824101 6.474565 8.554554 4.833492 5.585317 28 C 4.872735 8.713885 10.574371 3.508789 7.917990 29 C 4.208611 7.481767 9.578007 3.511396 6.876282 30 C 5.065917 8.549011 10.544611 2.591321 7.946827 31 C 6.460888 9.677988 11.679437 1.162226 9.263454 32 H 3.327503 4.964099 6.078910 10.930897 2.143352 33 H 2.938297 2.724915 4.166427 9.406319 2.157392 34 H 4.033129 3.299797 3.917392 11.065442 2.192924 35 H 2.781686 5.276702 7.148637 9.291618 2.821198 36 H 4.054894 5.497562 6.954002 11.043144 2.762617 37 H 3.255136 6.380664 7.965201 10.132140 3.498290 38 H 3.768592 1.929494 4.057502 9.674590 1.931998 39 H 5.257677 3.566155 4.957494 11.490994 2.703491 40 H 7.575244 6.042994 5.723364 15.039015 4.727938 41 H 7.566272 5.314553 5.836404 13.961748 4.710895 42 H 6.384211 3.225916 2.150316 12.845360 3.996793 43 H 3.356427 7.315101 8.668782 7.745571 5.823345 44 H 7.090831 2.102299 2.147998 11.852405 4.950901 45 H 4.102837 8.277970 9.913945 5.632542 7.118145 46 H 2.440287 5.727421 7.887596 5.655249 4.797861 47 H 5.840386 9.665704 11.451664 3.488294 8.899676 48 H 4.838602 7.615576 9.771320 3.493146 7.201178 11 12 13 14 15 11 C 0.000000 12 C 2.544011 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897434 3.867082 2.484243 0.000000 16 C 3.160178 3.095921 1.394631 3.835543 4.483663 17 C 3.561487 3.641034 1.396141 3.619533 4.909843 18 C 3.670601 4.426042 5.897965 4.273205 2.218128 19 C 4.437573 4.399697 2.449942 4.853225 5.820329 20 C 4.735576 4.805625 2.440473 4.677084 6.161660 21 C 4.891462 2.532061 3.598411 6.105731 5.422876 22 C 3.911294 4.562971 6.182746 4.754436 2.436714 23 C 5.066978 5.086933 2.796814 5.184279 6.521188 24 C 4.933704 5.541850 7.031344 5.322297 3.580265 25 C 5.633433 3.472645 4.210868 6.556346 6.140184 26 C 6.164233 6.683912 8.327718 6.595211 4.727010 27 C 5.209018 5.782344 7.038347 5.364700 4.113997 28 C 7.353673 7.807343 9.428234 7.668058 5.973054 29 C 6.570409 7.048167 8.306571 6.634654 5.499052 30 C 7.533870 7.971823 9.424648 7.690675 6.301445 31 C 8.907996 9.292703 10.722750 8.996086 7.712097 32 H 1.094844 2.820163 2.626104 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139809 2.572799 34 H 2.759255 1.090128 2.832355 4.230108 3.105965 35 H 2.161734 4.170158 3.545019 1.090882 2.736348 36 H 2.170846 4.236474 2.701118 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093087 2.718689 38 H 3.217681 2.404609 2.736253 3.770820 3.740954 39 H 3.745769 3.873550 2.128160 3.619626 4.933523 40 H 5.150479 5.082988 3.426069 5.634577 6.461600 41 H 5.618418 5.715290 3.426151 5.379809 7.019852 42 H 5.078498 2.872596 3.902543 6.380367 5.604073 43 H 4.946263 5.440436 7.184150 5.796167 3.496988 44 H 6.482182 4.455503 5.010325 7.272175 6.979245 45 H 6.352386 6.866820 8.598684 6.902126 4.858301 46 H 4.551351 5.175854 6.187563 4.603064 3.701588 47 H 8.295146 8.713855 10.414638 8.643579 6.871716 48 H 7.033048 7.477025 8.553865 6.964441 6.129799 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631427 6.808193 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142458 2.423808 0.000000 21 C 3.718777 4.289152 6.805323 4.477674 4.968743 22 C 6.647583 7.285149 1.372732 7.999152 8.549682 23 C 2.367948 2.385952 8.638690 1.386739 1.385789 24 C 7.903130 7.785808 1.469627 9.254273 9.154420 25 C 4.860638 4.329583 7.236784 5.528383 5.054232 26 C 9.117110 9.144839 2.510092 10.482215 10.509841 27 C 8.096682 7.560335 2.478797 9.398662 8.932512 28 C 10.309841 10.136084 3.778535 11.667595 11.514240 29 C 9.415979 8.726899 3.758259 10.700804 10.088645 30 C 10.449945 9.954951 4.270776 11.773051 11.329257 31 C 11.794324 11.171409 5.699850 13.102931 12.535946 32 H 2.737393 3.839849 4.307185 3.962915 4.804891 33 H 4.134195 4.488568 3.601257 5.466090 5.744531 34 H 2.891740 4.130849 4.753267 4.170994 5.125713 35 H 4.567332 3.837771 4.079398 5.587905 4.993007 36 H 3.379390 2.987601 5.339379 4.159431 3.834428 37 H 4.550625 4.618770 4.296381 5.510378 5.565372 38 H 4.019972 2.912290 4.911665 5.076965 4.231234 39 H 3.349931 1.084243 6.597697 3.866395 2.150147 40 H 2.152639 3.865559 8.641962 1.083364 3.409746 41 H 3.840968 2.165672 8.912696 3.399011 1.084077 42 H 3.642324 4.776942 7.076956 4.328120 5.335284 43 H 7.565511 8.324501 2.218383 8.906205 9.575593 44 H 5.748818 4.880643 7.944471 6.311237 5.510758 45 H 9.243459 9.539262 2.743508 10.610711 10.878078 46 H 7.329197 6.596462 2.663009 8.586600 7.957615 47 H 11.243756 11.168049 4.655574 12.610167 12.544838 48 H 9.753706 8.807093 4.626348 10.983870 10.135823 21 22 23 24 25 21 C 0.000000 22 C 6.858905 0.000000 23 C 5.029454 8.838362 0.000000 24 C 7.792698 2.538749 9.790582 0.000000 25 C 2.086392 7.652501 5.590153 7.922791 0.000000 26 C 8.851420 3.030380 11.093128 1.402083 9.054703 27 C 7.932887 3.772504 9.743944 1.401797 7.706296 28 C 9.882241 4.412785 12.194784 2.423614 9.871110 29 C 9.065847 4.954897 10.976537 2.423715 8.645824 30 C 9.984409 5.218409 12.147799 2.801385 9.689615 31 C 11.207938 6.623964 13.417138 4.230479 10.762074 32 H 4.929254 4.214136 4.829343 5.685352 6.023690 33 H 3.208716 3.810419 6.127884 4.617426 3.868192 34 H 2.646814 4.573973 5.115601 6.012497 4.133024 35 H 6.381466 4.856451 5.739531 4.877831 6.504310 36 H 6.127306 5.779525 4.326226 6.384547 6.556115 37 H 6.989259 4.637760 5.936941 5.353152 7.576929 38 H 3.679766 5.651088 5.130346 5.594554 3.147516 39 H 4.684810 7.266113 3.374203 7.405894 4.285862 40 H 4.982233 8.499903 2.161475 9.969970 6.270098 41 H 5.760722 9.423305 2.143365 9.828756 5.529079 42 H 1.081261 6.923722 5.118594 8.181028 3.146171 43 H 7.594853 1.080574 9.809185 2.948016 8.457041 44 H 3.131719 8.474578 6.179280 8.489514 1.081295 45 H 9.020051 2.735096 11.339426 2.163381 9.450405 46 H 7.311701 4.032215 8.834491 2.144710 6.978082 47 H 10.745371 5.075564 13.187397 3.407526 10.794205 48 H 9.380073 5.896478 11.127665 3.407679 8.730866 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806686 6.132896 8.072658 7.511243 8.386434 33 H 5.708215 4.907825 6.802879 6.144494 6.995952 34 H 7.046310 6.460914 8.261819 7.767182 8.585678 35 H 6.210622 4.666828 7.148861 5.851358 7.000133 36 H 7.675837 6.348572 8.731794 7.586114 8.698036 37 H 6.506493 5.547095 7.602849 6.796225 7.734584 38 H 6.923505 5.234069 7.772229 6.307294 7.508892 39 H 8.794299 7.001048 9.677534 8.075077 9.362687 40 H 11.139084 10.223029 12.373521 11.552613 12.568869 41 H 11.209044 9.477027 12.140739 10.555285 11.848435 42 H 9.171566 8.483613 10.283633 9.673265 10.517201 43 H 2.924588 4.318403 4.259793 5.319268 5.300346 44 H 9.620271 8.122462 10.324510 8.939442 10.016436 45 H 1.085191 3.402906 2.131309 3.872301 3.388454 46 H 3.391124 1.084361 3.871947 2.149479 3.399064 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311723 3.267960 0.000000 34 H 9.946163 2.606813 1.780840 0.000000 35 H 8.241622 3.058889 4.236007 4.729364 0.000000 36 H 9.976008 2.501621 4.708847 4.530439 1.776864 37 H 9.043383 2.479587 4.850441 4.872740 1.774776 38 H 8.674173 4.031668 2.578970 3.457736 3.465976 39 H 10.510409 4.294651 4.522941 4.587784 3.518084 40 H 13.925520 4.492714 6.144089 4.650081 6.463203 41 H 12.992166 5.782400 6.599056 6.127677 5.550946 42 H 11.787533 4.886535 3.596466 2.547341 6.813421 43 H 6.635381 5.148398 4.650953 5.354872 5.913586 44 H 10.991179 6.956145 4.760829 5.185096 7.101442 45 H 4.581249 6.840249 5.913347 7.066095 6.677363 46 H 4.599561 5.560259 4.419392 5.953993 3.807244 47 H 2.671930 8.952790 7.692657 9.102574 8.169198 48 H 2.674016 8.039513 6.635946 8.292944 6.068354 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971415 4.806461 0.000000 39 H 3.124499 4.674996 2.428617 0.000000 40 H 4.971079 6.163841 6.053538 4.949664 0.000000 41 H 4.496164 6.265520 4.783758 2.503055 4.297202 42 H 6.390817 7.161701 4.508390 5.347541 4.611219 43 H 6.816811 5.600643 6.644505 8.326991 9.338621 44 H 7.239403 8.323882 3.672627 4.672841 7.087214 45 H 7.988961 6.719636 7.451138 9.300760 11.178498 46 H 5.513776 4.932242 4.323191 5.981097 9.463486 47 H 9.719184 8.517743 8.802917 10.735893 13.278224 48 H 7.830143 7.208800 6.394341 8.049154 11.893690 41 42 43 44 45 41 H 0.000000 42 H 6.216387 0.000000 43 H 10.468450 7.587735 0.000000 44 H 5.796657 4.162823 9.281050 0.000000 45 H 11.648570 9.217234 2.264982 10.098667 0.000000 46 H 8.456119 7.926675 4.785241 7.369645 4.294130 47 H 13.192792 11.099670 4.712138 11.254516 2.455967 48 H 10.498201 10.077595 6.340737 8.904480 4.957154 46 47 48 46 H 0.000000 47 H 4.956736 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8180726699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 -0.000004 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 3686 2949. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3332 3003. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000079 -0.000000898 -0.000000872 2 9 0.000000136 -0.000001108 -0.000000254 3 9 -0.000000047 0.000000286 -0.000000172 4 8 -0.000000186 0.000000562 0.000000197 5 7 -0.000000275 -0.000000446 0.000001106 6 7 0.000000085 0.000000022 -0.000000461 7 7 0.000000317 0.000000688 0.000001964 8 7 0.000000563 -0.000000080 0.000002568 9 7 -0.000000200 0.000001308 0.000000152 10 6 0.000000128 -0.000000138 0.000000088 11 6 0.000000113 -0.000000140 -0.000000657 12 6 0.000000014 -0.000000749 0.000000461 13 6 0.000000028 0.000000088 -0.000000158 14 6 0.000000063 0.000000407 -0.000001227 15 6 0.000000114 -0.000000621 -0.000000702 16 6 0.000000085 -0.000000431 -0.000000173 17 6 -0.000000043 0.000000666 0.000000102 18 6 0.000000097 -0.000000303 -0.000000584 19 6 -0.000000072 -0.000000421 -0.000000348 20 6 -0.000000145 0.000000754 0.000000068 21 6 -0.000000394 -0.000001193 0.000001337 22 6 0.000000234 -0.000001245 -0.000000723 23 6 0.000000119 0.000000241 -0.000000075 24 6 0.000000061 0.000000054 -0.000000451 25 6 -0.000001006 -0.000000696 0.000001321 26 6 0.000000083 -0.000000426 -0.000000604 27 6 -0.000000063 0.000000738 -0.000000055 28 6 -0.000000016 0.000000034 -0.000000415 29 6 -0.000000032 0.000000966 -0.000000010 30 6 -0.000000085 0.000000670 -0.000000139 31 6 -0.000000003 0.000001075 -0.000000031 32 1 0.000000190 -0.000000623 -0.000000859 33 1 0.000000002 -0.000000571 0.000000588 34 1 0.000000066 -0.000001128 0.000000357 35 1 0.000000037 0.000000831 -0.000000985 36 1 0.000000062 0.000000560 -0.000001240 37 1 0.000000173 0.000000252 -0.000001686 38 1 -0.000000102 0.000000608 0.000000647 39 1 -0.000000098 0.000001107 0.000000208 40 1 0.000000151 -0.000000837 -0.000000368 41 1 -0.000000120 0.000001255 0.000000153 42 1 -0.000000065 -0.000001343 0.000001371 43 1 0.000000236 -0.000001432 -0.000000787 44 1 -0.000000300 0.000000427 0.000002465 45 1 0.000000161 -0.000000914 -0.000000654 46 1 -0.000000082 0.000000873 -0.000000162 47 1 0.000000086 -0.000000241 -0.000000420 48 1 -0.000000147 0.000001514 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000591 RMS 0.000000080 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= 9.05D-11 DEPred=-1.05D-11 R=-8.63D+00 Trust test=-8.63D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00130 0.00239 0.00289 0.00322 0.00535 Eigenvalues --- 0.00665 0.00980 0.01249 0.01442 0.01502 Eigenvalues --- 0.01801 0.01886 0.01985 0.02056 0.02074 Eigenvalues --- 0.02136 0.02143 0.02170 0.02175 0.02182 Eigenvalues --- 0.02187 0.02204 0.02211 0.02221 0.02240 Eigenvalues --- 0.02249 0.02269 0.02278 0.02306 0.02438 Eigenvalues --- 0.02460 0.02518 0.02845 0.02914 0.03904 Eigenvalues --- 0.04849 0.04901 0.05463 0.05555 0.05631 Eigenvalues --- 0.05704 0.05860 0.06095 0.06558 0.06620 Eigenvalues --- 0.07399 0.08159 0.08371 0.09274 0.13011 Eigenvalues --- 0.14427 0.15057 0.15614 0.15964 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16039 0.16085 0.16178 0.16841 0.17398 Eigenvalues --- 0.18374 0.19084 0.19969 0.21848 0.22080 Eigenvalues --- 0.22509 0.22745 0.23196 0.23797 0.24059 Eigenvalues --- 0.24394 0.24698 0.24775 0.24896 0.25009 Eigenvalues --- 0.25104 0.25563 0.25850 0.26533 0.26879 Eigenvalues --- 0.27658 0.28858 0.29363 0.30930 0.31343 Eigenvalues --- 0.32077 0.33070 0.33653 0.34444 0.34503 Eigenvalues --- 0.34534 0.34535 0.34783 0.35085 0.35231 Eigenvalues --- 0.35405 0.35413 0.35420 0.35489 0.35552 Eigenvalues --- 0.35559 0.35628 0.35809 0.35897 0.36030 Eigenvalues --- 0.36285 0.40900 0.41741 0.42437 0.42701 Eigenvalues --- 0.43000 0.44087 0.44968 0.45579 0.46342 Eigenvalues --- 0.46597 0.46786 0.47547 0.47643 0.47707 Eigenvalues --- 0.48868 0.48999 0.49676 0.51425 0.52262 Eigenvalues --- 0.53543 0.53859 0.55909 0.56730 0.60782 Eigenvalues --- 0.64504 0.66240 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.89509876D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29899412D-03 Quartic linear search produced a step of -0.94814. Iteration 1 RMS(Cart)= 0.00010639 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 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 -0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 -0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59983 R12 2.50027 -0.00000 -0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 -0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 -0.00000 0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 -0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 -0.00000 0.00000 -0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 -0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 -0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 -0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 -0.00000 0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 -0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 -0.00000 0.00000 0.00000 2.62056 R35 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R39 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 -0.00000 -0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 -0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 -0.00000 0.00000 0.00000 2.04335 R43 2.61630 0.00000 0.00000 -0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04914 0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 -0.00000 0.00000 -0.00000 2.64913 R48 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04997 R49 2.64713 -0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 -0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 0.00000 -0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 -0.00000 0.00000 1.87202 A3 2.09670 0.00000 -0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 -0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 0.00000 -0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 0.00000 -0.00000 0.00000 0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 0.00000 0.00000 -0.00000 0.00000 1.87352 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 -0.00000 0.00000 -0.00000 1.93255 A12 1.91959 -0.00000 -0.00000 0.00000 0.00000 1.91959 A13 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A14 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96766 -0.00000 -0.00000 0.00000 -0.00000 1.96766 A17 1.85587 0.00000 -0.00000 0.00000 0.00000 1.85587 A18 1.91893 0.00000 0.00000 -0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 -0.00000 0.00000 1.90458 A20 1.87451 -0.00000 0.00000 -0.00000 0.00000 1.87451 A21 1.94468 0.00000 0.00000 -0.00000 0.00000 1.94468 A22 1.89453 -0.00000 -0.00000 0.00000 -0.00000 1.89453 A23 1.87827 -0.00000 0.00000 -0.00000 0.00000 1.87827 A24 1.89300 0.00000 -0.00000 0.00000 0.00000 1.89300 A25 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 0.00000 -0.00000 0.00000 0.00000 1.90771 A27 2.14875 0.00000 0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 -0.00000 -0.00000 0.00000 0.00000 2.10478 A29 2.02963 0.00000 -0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 -0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 0.00000 0.00000 -0.00000 0.00000 1.93095 A32 1.92120 0.00000 -0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 -0.00000 -0.00000 0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 -0.00000 0.00000 0.00000 1.89247 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 0.00000 -0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 0.00000 0.00000 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A58 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A59 2.25243 -0.00000 -0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 -0.00000 -0.00000 0.00000 -0.00000 2.08599 A62 2.12767 0.00000 -0.00000 0.00000 0.00000 2.12767 A63 2.12675 0.00000 -0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 -0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 -0.00000 -0.00000 -0.00000 -0.00000 2.00389 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15671 0.00000 -0.00000 0.00000 0.00000 2.15671 A69 2.10936 0.00000 -0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 -0.00000 -0.00000 -0.00000 2.10017 A71 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 0.00000 -0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 0.00000 -0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000699 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-3.503794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741952 -1.722654 2.571872 2 9 0 -3.563214 -1.079021 1.751156 3 9 0 -7.003417 -1.085912 -1.415170 4 8 0 -0.861043 0.261811 -1.267190 5 7 0 -2.107421 2.032405 0.712542 6 7 0 1.542998 -1.031356 0.240437 7 7 0 -1.803214 2.730183 -0.401239 8 7 0 -3.486660 3.731690 0.713641 9 7 0 8.625016 0.979100 -1.666840 10 6 0 -1.548489 -0.219671 -0.143558 11 6 0 -0.888589 -1.574665 0.260142 12 6 0 -1.410702 0.799493 1.010317 13 6 0 -3.027493 -0.455818 -0.472249 14 6 0 -0.801808 -2.523294 -0.936517 15 6 0 0.472857 -1.397991 0.874668 16 6 0 -3.961874 -0.871108 0.476151 17 6 0 -3.506018 -0.266430 -1.770076 18 6 0 2.642431 -0.977842 1.065746 19 6 0 -5.299026 -1.089460 0.191715 20 6 0 -4.839466 -0.473313 -2.106983 21 6 0 -3.113899 2.640297 1.359450 22 6 0 2.393895 -1.320037 2.371704 23 6 0 -5.716078 -0.881641 -1.114395 24 6 0 3.935412 -0.568210 0.499881 25 6 0 -2.660004 3.737377 -0.356191 26 6 0 5.118513 -0.610132 1.251114 27 6 0 3.993877 -0.121165 -0.827435 28 6 0 6.324531 -0.212889 0.699281 29 6 0 5.195558 0.277700 -1.389790 30 6 0 6.370475 0.235317 -0.628200 31 6 0 7.613575 0.645437 -1.201625 32 1 0 -1.537099 -2.017806 1.022864 33 1 0 -0.349858 1.024255 1.148832 34 1 0 -1.820095 0.405607 1.940710 35 1 0 -0.139142 -2.106854 -1.696435 36 1 0 -1.790170 -2.680235 -1.376146 37 1 0 -0.406786 -3.491973 -0.619568 38 1 0 -1.040622 1.219518 -1.328220 39 1 0 -2.795516 0.044808 -2.527638 40 1 0 -5.988121 -1.409992 0.963781 41 1 0 -5.199824 -0.323456 -3.118372 42 1 0 -3.530539 2.262043 2.282738 43 1 0 3.076465 -1.352340 3.208778 44 1 0 -2.679227 4.499897 -1.122607 45 1 0 5.104035 -0.963697 2.276990 46 1 0 3.078072 -0.091364 -1.407308 47 1 0 7.235400 -0.249882 1.287270 48 1 0 5.231950 0.624085 -2.417258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429706 0.000000 3 F 8.734569 4.675539 0.000000 4 O 4.609348 4.267314 6.290232 0.000000 5 N 5.067199 3.588735 6.182381 2.933905 0.000000 6 N 2.560303 5.325218 8.705471 3.118434 4.789058 7 N 5.928323 4.715976 6.529376 2.780363 1.349053 8 N 7.147311 4.921914 6.333144 4.780964 2.188577 9 N 9.349270 12.824645 15.766279 9.521531 11.043375 10 C 3.857284 2.896125 5.667769 1.402482 2.473289 11 C 2.832783 3.102000 6.358984 2.388754 3.834211 12 C 3.665188 2.951434 6.380925 2.403802 1.447121 13 C 5.008019 2.370424 4.134501 2.416697 2.905428 14 C 3.915739 4.115201 6.383975 2.805292 5.017810 15 C 1.748805 4.142445 7.825307 3.020230 4.295549 16 C 5.219498 1.351960 3.588067 3.733349 3.453297 17 C 6.246467 3.614229 3.609614 2.743688 3.661162 18 C 2.536726 6.244202 9.960372 4.387899 5.634487 19 C 6.523764 2.333454 2.342443 4.863130 4.494846 20 C 7.389504 4.108642 2.352991 4.132010 4.657512 21 C 5.947512 3.766781 6.059002 4.199023 1.342021 22 C 1.712040 5.994190 10.134333 5.132096 5.852652 23 C 7.483449 3.589591 1.337698 4.990209 4.985155 24 C 3.977948 7.619450 11.117258 5.178558 6.582117 25 C 7.068154 5.334266 6.576534 4.018177 2.086736 26 C 4.704932 8.708748 12.420815 6.546544 7.712794 27 C 4.969413 8.042154 11.055164 4.889816 6.650957 28 C 6.078748 9.981189 13.522843 7.464907 8.725786 29 C 6.287351 9.403315 12.274978 6.057863 7.799507 30 C 6.764197 10.298883 13.462019 7.259742 8.769369 31 C 8.189403 11.688169 14.720721 8.483550 10.004273 32 H 2.771392 2.348802 6.057481 3.301220 4.101924 33 H 3.280640 3.887444 7.436179 2.584529 2.072618 34 H 3.389977 2.297502 6.352432 3.351280 2.058500 35 H 4.375200 4.966548 6.945481 2.513159 5.177911 36 H 4.787009 3.935428 5.451727 3.087196 5.164518 37 H 3.825621 4.626630 7.066658 3.836229 5.931731 38 H 5.200448 4.596663 6.393552 0.976308 2.442039 39 H 6.453108 4.490037 4.496949 2.319052 3.863002 40 H 6.926586 2.570928 2.606772 5.836016 5.193558 41 H 8.345138 5.192463 2.595223 4.753360 5.457924 42 H 5.849410 3.383246 6.078174 4.871255 2.131552 43 H 2.448006 6.803287 11.093057 6.176062 6.675356 44 H 8.004610 6.337529 7.070041 4.613900 3.127819 45 H 4.437425 8.683952 12.658491 7.045938 7.964247 46 H 4.894122 7.420111 10.130430 3.957398 5.991119 47 H 6.781159 10.840329 14.517095 8.505262 9.634701 48 H 7.110462 9.880848 12.394857 6.211156 8.102184 6 7 8 9 10 6 N 0.000000 7 N 5.075239 0.000000 8 N 6.943197 2.253878 0.000000 9 N 7.604908 10.649696 12.646586 0.000000 10 C 3.219251 2.972022 4.483809 10.356527 0.000000 11 C 2.491624 4.450357 5.925626 10.037115 1.560273 12 C 3.559363 2.423658 3.604913 10.388218 1.545674 13 C 4.661389 3.413869 4.376345 11.801144 1.533380 14 C 3.018147 5.374789 7.004019 10.082914 2.548136 15 C 1.296870 4.883673 6.482078 8.863832 2.551679 16 C 5.512246 4.289396 4.633355 12.901375 2.575429 17 C 5.488154 3.708496 4.706824 12.195245 2.545518 18 C 1.375773 5.972039 7.737534 6.862068 4.427308 19 C 6.842444 5.211715 5.176927 14.199019 3.864643 20 C 6.823316 4.731889 5.240998 13.549742 3.840560 21 C 6.034891 2.196816 1.321802 12.236018 3.590119 22 C 2.312933 6.458267 7.927802 7.773207 4.804138 23 C 7.385944 5.372557 5.440115 14.471853 4.330072 24 C 2.450605 6.680063 8.580326 5.392702 5.532511 25 C 6.384513 1.323088 1.352010 11.690919 4.115690 26 C 3.739413 7.861188 9.653460 4.830702 6.822499 27 C 2.824111 6.474418 8.554404 4.833491 5.585267 28 C 4.872729 8.713958 10.574469 3.508789 7.918010 29 C 4.208618 7.481625 9.577859 3.511396 6.876238 30 C 5.065918 8.548979 10.544585 2.591321 7.946816 31 C 6.460889 9.677949 11.679401 1.162226 9.263441 32 H 3.327503 4.964100 6.078908 10.930899 2.143353 33 H 2.938302 2.724913 4.166428 9.406297 2.157392 34 H 4.033135 3.299797 3.917393 11.065426 2.192924 35 H 2.781684 5.276703 7.148632 9.291634 2.821196 36 H 4.054893 5.497566 6.953997 11.043159 2.762618 37 H 3.255135 6.380666 7.965198 10.132163 3.498290 38 H 3.768582 1.929494 4.057500 9.674555 1.931998 39 H 5.257668 3.566157 4.957486 11.490972 2.703491 40 H 7.575245 6.042994 5.723354 15.039006 4.727937 41 H 7.566265 5.314554 5.836391 13.961727 4.710895 42 H 6.384218 3.225917 2.150315 12.845335 3.996791 43 H 3.356427 7.315086 8.668777 7.745559 5.823341 44 H 7.090827 2.102299 2.147998 11.852346 4.950902 45 H 4.102818 8.278149 9.914170 5.632545 7.118196 46 H 2.440308 5.727151 7.887324 5.655249 4.797770 47 H 5.840377 9.665836 11.451835 3.488294 8.899713 48 H 4.838615 7.615347 9.771074 3.493145 7.201110 11 12 13 14 15 11 C 0.000000 12 C 2.544011 0.000000 13 C 2.522523 2.527413 0.000000 14 C 1.529516 3.898952 3.073056 0.000000 15 C 1.504125 2.897436 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835540 4.483666 17 C 3.561488 3.641033 1.396141 3.619531 4.909842 18 C 3.670600 4.426046 5.897963 4.273202 2.218127 19 C 4.437574 4.399695 2.449942 4.853222 5.820331 20 C 4.735577 4.805623 2.440473 4.677082 6.161660 21 C 4.891461 2.532061 3.598405 6.105727 5.422878 22 C 3.911295 4.562975 6.182749 4.754436 2.436714 23 C 5.066979 5.086932 2.796814 5.184276 6.521189 24 C 4.933703 5.541850 7.031338 5.322297 3.580264 25 C 5.633434 3.472645 4.210867 6.556346 6.140183 26 C 6.164222 6.683987 8.327737 6.595159 4.727003 27 C 5.209027 5.782250 7.038308 5.364766 4.114003 28 C 7.353665 7.807400 9.428247 7.668019 5.973049 29 C 6.570418 7.048082 8.306534 6.634714 5.499056 30 C 7.533870 7.971809 9.424637 7.690684 6.301444 31 C 8.907997 9.292685 10.722736 8.996099 7.712097 32 H 1.094844 2.820161 2.626108 2.152985 2.108568 33 H 2.798998 1.093204 3.462405 4.139812 2.572801 34 H 2.759255 1.090128 2.832355 4.230107 3.105969 35 H 2.161733 4.170159 3.545014 1.090882 2.736348 36 H 2.170846 4.236474 2.701116 1.093053 3.439710 37 H 2.163814 4.699048 4.013483 1.093087 2.718689 38 H 3.217681 2.404607 2.736255 3.770823 3.740948 39 H 3.745769 3.873549 2.128160 3.619625 4.933520 40 H 5.150480 5.082986 3.426069 5.634573 6.461604 41 H 5.618419 5.715289 3.426151 5.379808 7.019851 42 H 5.078496 2.872598 3.902535 6.380363 5.604079 43 H 4.946265 5.440431 7.184150 5.796172 3.496989 44 H 6.482183 4.455503 5.010326 7.272176 6.979243 45 H 6.352362 6.866957 8.598721 6.902025 4.858285 46 H 4.551371 5.175677 6.187494 4.603194 3.701599 47 H 8.295133 8.713953 10.414666 8.643514 6.871708 48 H 7.033063 7.476888 8.553808 6.964540 6.129807 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631430 6.808188 0.000000 19 C 1.384398 2.782244 7.990190 0.000000 20 C 2.756989 1.390824 8.142453 2.423808 0.000000 21 C 3.718769 4.289144 6.805331 4.477664 4.968733 22 C 6.647590 7.285149 1.372732 7.999159 8.549683 23 C 2.367948 2.385952 8.638689 1.386739 1.385789 24 C 7.903129 7.785798 1.469627 9.254271 9.154411 25 C 4.860637 4.329582 7.236783 5.528381 5.054230 26 C 9.117132 9.144848 2.510090 10.482233 10.509847 27 C 8.096648 7.560297 2.478797 9.398633 8.932480 28 C 10.309858 10.136088 3.778533 11.667609 11.514242 29 C 9.415947 8.726862 3.758258 10.700776 10.088613 30 C 10.449937 9.954935 4.270775 11.773043 11.329242 31 C 11.794314 11.171391 5.699849 13.102921 12.535929 32 H 2.737398 3.839853 4.307184 3.962920 4.804896 33 H 4.134194 4.488567 3.601262 5.466089 5.744530 34 H 2.891739 4.130848 4.753276 4.170992 5.125712 35 H 4.567327 3.837765 4.079395 5.587899 4.993000 36 H 3.379385 2.987602 5.339376 4.159426 3.834427 37 H 4.550624 4.618770 4.296378 5.510378 5.565372 38 H 4.019973 2.912294 4.911654 5.076967 4.231238 39 H 3.349931 1.084243 6.597688 3.866395 2.150147 40 H 2.152639 3.865559 8.641966 1.083364 3.409746 41 H 3.840968 2.165672 8.912690 3.399011 1.084077 42 H 3.642312 4.776932 7.076969 4.328105 5.335271 43 H 7.565517 8.324498 2.218382 8.906213 9.575593 44 H 5.748818 4.880643 7.944468 6.311237 5.510758 45 H 9.243501 9.539284 2.743503 10.610744 10.878093 46 H 7.329138 6.596400 2.663010 8.586551 7.957565 47 H 11.243788 11.168065 4.655573 12.610193 12.544850 48 H 9.753656 8.807039 4.626348 10.983826 10.135777 21 22 23 24 25 21 C 0.000000 22 C 6.858913 0.000000 23 C 5.029443 8.838367 0.000000 24 C 7.792700 2.538748 9.790577 0.000000 25 C 2.086392 7.652499 5.590152 7.922781 0.000000 26 C 8.851533 3.030384 11.093138 1.402083 9.054811 27 C 7.932756 3.772495 9.743915 1.401797 7.706137 28 C 9.882331 4.412786 12.194791 2.423614 9.871196 29 C 9.065719 4.954888 10.976508 2.423714 8.645667 30 C 9.984389 5.218403 12.147787 2.801383 9.689580 31 C 11.207911 6.623958 13.417124 4.230477 10.762030 32 H 4.929251 4.214138 4.829349 5.685352 6.023691 33 H 3.208718 3.810420 6.127883 4.617426 3.868191 34 H 2.646815 4.573982 5.115600 6.012501 4.133025 35 H 6.381462 4.856450 5.739524 4.877830 6.504310 36 H 6.127300 5.779526 4.326222 6.384546 6.556117 37 H 6.989256 4.637761 5.936941 5.353153 7.576930 38 H 3.679764 5.651077 5.130349 5.594536 3.147516 39 H 4.684804 7.266108 3.374203 7.405880 4.285862 40 H 4.982223 8.499913 2.161475 9.969970 6.270096 41 H 5.760712 9.423305 2.143365 9.828744 5.529077 42 H 1.081261 6.923737 5.118578 8.181036 3.146171 43 H 7.594852 1.080574 9.809189 2.948012 8.457027 44 H 3.131719 8.474574 6.179279 8.489501 1.081295 45 H 9.020260 2.735107 11.339448 2.163378 9.450611 46 H 7.311459 4.032203 8.834445 2.144711 6.977796 47 H 10.745526 5.075569 13.187414 3.407525 10.794361 48 H 9.379863 5.896466 11.127622 3.407679 8.730608 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806675 6.132907 8.072649 7.511253 8.386435 33 H 5.708307 4.907713 6.802947 6.144395 6.995937 34 H 7.046385 6.460834 8.261877 7.767109 8.585669 35 H 6.210568 4.666901 7.148820 5.851424 7.000143 36 H 7.675789 6.348632 8.731757 7.586170 8.698045 37 H 6.506411 5.547196 7.602788 6.796318 7.734599 38 H 6.923548 5.233965 7.772260 6.307199 7.508863 39 H 8.794303 7.001006 9.677535 8.075036 9.362667 40 H 11.139105 10.223003 12.373537 11.552588 12.568863 41 H 11.209045 9.476996 12.140736 10.555253 11.848418 42 H 9.171681 8.483495 10.283727 9.673151 10.517188 43 H 2.924599 4.318385 4.259795 5.319249 5.300335 44 H 9.620379 8.122294 10.324597 8.939272 10.016396 45 H 1.085191 3.402905 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872469 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311703 3.267958 0.000000 34 H 9.946150 2.606811 1.780840 0.000000 35 H 8.241636 3.058889 4.236011 4.729364 0.000000 36 H 9.976020 2.501621 4.708849 4.530436 1.776864 37 H 9.043403 2.479588 4.850442 4.872740 1.774776 38 H 8.674140 4.031669 2.578966 3.457735 3.465978 39 H 10.510387 4.294654 4.522940 4.587783 3.518078 40 H 13.925512 4.492719 6.144087 4.650079 6.463197 41 H 12.992147 5.782405 6.599055 6.127676 5.550939 42 H 11.787514 4.886532 3.596470 2.547343 6.813417 43 H 6.635370 5.148402 4.650943 5.354874 5.913589 44 H 10.991127 6.956146 4.760828 5.185097 7.101442 45 H 4.581251 6.840223 5.913514 7.066233 6.677262 46 H 4.599561 5.560281 4.419181 5.953843 3.807395 47 H 2.671930 8.952776 7.692771 9.102671 8.169131 48 H 2.674015 8.039530 6.635790 8.292825 6.068463 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971422 4.806463 0.000000 39 H 3.124502 4.674995 2.428621 0.000000 40 H 4.971073 6.163841 6.053539 4.949664 0.000000 41 H 4.496165 6.265520 4.783762 2.503055 4.297202 42 H 6.390808 7.161697 4.508388 5.347533 4.611203 43 H 6.816816 5.600652 6.644487 8.326984 9.338632 44 H 7.239406 8.323883 3.672627 4.672842 7.087213 45 H 7.988866 6.719478 7.451226 9.300776 11.178534 46 H 5.513892 4.932435 4.322997 5.981030 9.463440 47 H 9.719121 8.517639 8.802980 10.735904 13.278253 48 H 7.830237 7.208950 6.394192 8.049096 11.893648 41 42 43 44 45 41 H 0.000000 42 H 6.216374 0.000000 43 H 10.468448 7.587742 0.000000 44 H 5.796656 4.162823 9.281033 0.000000 45 H 11.648578 9.217446 2.265019 10.098876 0.000000 46 H 8.456074 7.926456 4.785218 7.369344 4.294129 47 H 13.192797 11.099827 4.712148 11.254676 2.455971 48 H 10.498157 10.077404 6.340714 8.904199 4.957154 46 47 48 46 H 0.000000 47 H 4.956738 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757830 0.0627618 0.0597914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8190702030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000006 -0.000001 Rot= 1.000000 0.000003 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1621 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3147 596. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 -0.000000599 -0.000000602 2 9 0.000000134 -0.000001154 -0.000000231 3 9 0.000000039 0.000000290 -0.000000165 4 8 -0.000000198 0.000000557 0.000000297 5 7 -0.000000364 -0.000000455 0.000000790 6 7 -0.000000137 0.000000383 -0.000000506 7 7 0.000000774 0.000000971 0.000002390 8 7 0.000000871 0.000000329 0.000003159 9 7 -0.000000090 0.000001332 0.000000102 10 6 0.000000105 -0.000000011 -0.000000100 11 6 0.000000099 -0.000000258 -0.000000643 12 6 0.000000007 -0.000000757 0.000000652 13 6 0.000000078 0.000000031 0.000000058 14 6 0.000000074 0.000000478 -0.000001207 15 6 0.000000175 -0.000000894 -0.000000968 16 6 0.000000093 -0.000000362 -0.000000351 17 6 -0.000000082 0.000000602 0.000000032 18 6 0.000000220 -0.000000202 -0.000000485 19 6 0.000000012 -0.000000450 -0.000000275 20 6 0.000000023 0.000000814 0.000000019 21 6 -0.000000667 -0.000001194 0.000001262 22 6 0.000000212 -0.000001631 -0.000000852 23 6 -0.000000102 0.000000200 -0.000000034 24 6 0.000000032 0.000000053 -0.000000390 25 6 -0.000001446 -0.000001348 0.000000737 26 6 -0.000000007 -0.000000324 -0.000000448 27 6 0.000000034 0.000000562 -0.000000196 28 6 0.000000130 0.000000096 -0.000000420 29 6 -0.000000039 0.000000956 -0.000000144 30 6 -0.000000054 0.000000688 -0.000000150 31 6 -0.000000228 0.000000998 0.000000081 32 1 0.000000134 -0.000000575 -0.000000894 33 1 0.000000027 -0.000000595 0.000000608 34 1 0.000000120 -0.000001099 0.000000321 35 1 0.000000041 0.000000801 -0.000000996 36 1 0.000000074 0.000000561 -0.000001234 37 1 0.000000174 0.000000269 -0.000001680 38 1 -0.000000202 0.000000535 0.000000592 39 1 -0.000000124 0.000001133 0.000000199 40 1 0.000000119 -0.000000833 -0.000000377 41 1 -0.000000130 0.000001257 0.000000139 42 1 -0.000000007 -0.000001405 0.000001303 43 1 0.000000232 -0.000001516 -0.000000773 44 1 -0.000000274 0.000000446 0.000002479 45 1 0.000000164 -0.000000804 -0.000000676 46 1 -0.000000080 0.000000867 -0.000000153 47 1 0.000000053 -0.000000219 -0.000000409 48 1 -0.000000153 0.000001478 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003159 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001021 RMS 0.000000139 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 DE= 2.27D-11 DEPred=-3.50D-11 R=-6.49D-01 Trust test=-6.49D-01 RLast= 3.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00145 0.00216 0.00294 0.00326 0.00532 Eigenvalues --- 0.00652 0.00983 0.01265 0.01428 0.01497 Eigenvalues --- 0.01801 0.01887 0.01996 0.02056 0.02074 Eigenvalues --- 0.02136 0.02143 0.02168 0.02175 0.02182 Eigenvalues --- 0.02188 0.02206 0.02211 0.02223 0.02240 Eigenvalues --- 0.02249 0.02269 0.02278 0.02307 0.02441 Eigenvalues --- 0.02458 0.02517 0.02903 0.03081 0.03907 Eigenvalues --- 0.04824 0.04900 0.05506 0.05569 0.05634 Eigenvalues --- 0.05706 0.05849 0.06137 0.06563 0.06618 Eigenvalues --- 0.07361 0.08180 0.08375 0.09274 0.12961 Eigenvalues --- 0.14463 0.14921 0.15545 0.15965 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16038 0.16082 0.16176 0.16854 0.17405 Eigenvalues --- 0.18327 0.19095 0.19838 0.21803 0.22078 Eigenvalues --- 0.22514 0.22746 0.23197 0.23793 0.24064 Eigenvalues --- 0.24410 0.24688 0.24782 0.24909 0.25012 Eigenvalues --- 0.25107 0.25565 0.25849 0.26529 0.26928 Eigenvalues --- 0.27593 0.28869 0.29370 0.30909 0.31395 Eigenvalues --- 0.32080 0.33037 0.33660 0.34446 0.34506 Eigenvalues --- 0.34524 0.34536 0.34785 0.35102 0.35229 Eigenvalues --- 0.35405 0.35407 0.35416 0.35491 0.35554 Eigenvalues --- 0.35561 0.35629 0.35803 0.35897 0.36025 Eigenvalues --- 0.36287 0.40927 0.41738 0.42409 0.42534 Eigenvalues --- 0.42985 0.44050 0.45018 0.45586 0.46381 Eigenvalues --- 0.46649 0.46793 0.47555 0.47646 0.47709 Eigenvalues --- 0.48888 0.49003 0.49698 0.51431 0.52269 Eigenvalues --- 0.53529 0.53851 0.55840 0.56738 0.60838 Eigenvalues --- 0.64464 0.66110 1.26435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.17472762D-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: 0.48118 0.51882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 -0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 -0.00000 -0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 -0.00000 -0.00000 -0.00000 2.45073 R11 2.59983 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 -0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 -0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 0.00000 2.06147 R27 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 -0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.126286D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741945 -1.722646 2.571860 2 9 0 -3.563213 -1.079039 1.751148 3 9 0 -7.003418 -1.085911 -1.415176 4 8 0 -0.861050 0.261831 -1.267188 5 7 0 -2.107425 2.032402 0.712567 6 7 0 1.542998 -1.031347 0.240429 7 7 0 -1.803216 2.730196 -0.401202 8 7 0 -3.486665 3.731686 0.713690 9 7 0 8.625031 0.979059 -1.666847 10 6 0 -1.548492 -0.219663 -0.143560 11 6 0 -0.888588 -1.574661 0.260125 12 6 0 -1.410703 0.799488 1.010326 13 6 0 -3.027495 -0.455811 -0.472251 14 6 0 -0.801802 -2.523276 -0.936545 15 6 0 0.472857 -1.397988 0.874654 16 6 0 -3.961874 -0.871114 0.476145 17 6 0 -3.506021 -0.266412 -1.770076 18 6 0 2.642430 -0.977837 1.065741 19 6 0 -5.299026 -1.089469 0.191708 20 6 0 -4.839469 -0.473297 -2.106984 21 6 0 -3.113906 2.640281 1.359482 22 6 0 2.393890 -1.320042 2.371695 23 6 0 -5.716079 -0.881639 -1.114400 24 6 0 3.935414 -0.568207 0.499879 25 6 0 -2.660019 3.737380 -0.356150 26 6 0 5.118496 -0.610031 1.251147 27 6 0 3.993900 -0.121266 -0.827471 28 6 0 6.324518 -0.212800 0.699312 29 6 0 5.195585 0.277587 -1.389828 30 6 0 6.370483 0.235298 -0.628205 31 6 0 7.613587 0.645405 -1.201631 32 1 0 -1.537098 -2.017812 1.022841 33 1 0 -0.349859 1.024250 1.148840 34 1 0 -1.820091 0.405591 1.940717 35 1 0 -0.139136 -2.106826 -1.696457 36 1 0 -1.790164 -2.680215 -1.376177 37 1 0 -0.406778 -3.491957 -0.619606 38 1 0 -1.040633 1.219538 -1.328210 39 1 0 -2.795521 0.044837 -2.527635 40 1 0 -5.988119 -1.410011 0.963771 41 1 0 -5.199829 -0.323430 -3.118371 42 1 0 -3.530543 2.262014 2.282765 43 1 0 3.076460 -1.352361 3.208769 44 1 0 -2.679243 4.499910 -1.122556 45 1 0 5.104002 -0.963504 2.277054 46 1 0 3.078110 -0.091537 -1.407370 47 1 0 7.235371 -0.249717 1.287328 48 1 0 5.231993 0.623889 -2.417323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429694 0.000000 3 F 8.734560 4.675539 0.000000 4 O 4.609342 4.267314 6.290230 0.000000 5 N 5.067175 3.588737 6.182388 2.933906 0.000000 6 N 2.560304 5.325218 8.705471 3.118440 4.789056 7 N 5.928301 4.715981 6.529389 2.780366 1.349052 8 N 7.147284 4.921915 6.333156 4.780964 2.188577 9 N 9.349272 12.824654 15.766288 9.521548 11.043403 10 C 3.857275 2.896126 5.667769 1.402481 2.473289 11 C 2.832783 3.102001 6.358982 2.388754 3.834210 12 C 3.665166 2.951437 6.380928 2.403802 1.447121 13 C 5.008010 2.370424 4.134501 2.416696 2.905431 14 C 3.915746 4.115204 6.383975 2.805291 5.017810 15 C 1.748805 4.142443 7.825305 3.020231 4.295545 16 C 5.219487 1.351960 3.588066 3.733348 3.453300 17 C 6.246459 3.614229 3.609614 2.743686 3.661166 18 C 2.536726 6.244200 9.960372 4.387905 5.634482 19 C 6.523754 2.333454 2.342443 4.863129 4.494851 20 C 7.389495 4.108641 2.352991 4.132008 4.657517 21 C 5.947485 3.766779 6.059005 4.199022 1.342021 22 C 1.712040 5.994184 10.134328 5.132098 5.852642 23 C 7.483441 3.589591 1.337697 4.990208 4.985161 24 C 3.977949 7.619451 11.117261 5.178567 6.582120 25 C 7.068132 5.334262 6.576533 4.018173 2.086736 26 C 4.704933 8.708734 12.420810 6.546536 7.712746 27 C 4.969415 8.042174 11.055177 4.889852 6.651027 28 C 6.078749 9.981180 13.522841 7.464903 8.725752 29 C 6.287354 9.403335 12.274992 6.057897 7.799576 30 C 6.764200 10.298889 13.462025 7.259757 8.769388 31 C 8.189405 11.688176 14.720729 8.483566 10.004298 32 H 2.771393 2.348801 6.057476 3.301219 4.101923 33 H 3.280619 3.887447 7.436182 2.584529 2.072617 34 H 3.389950 2.297507 6.352438 3.351280 2.058501 35 H 4.375207 4.966551 6.945484 2.513159 5.177911 36 H 4.787015 3.935433 5.451728 3.087194 5.164520 37 H 3.825635 4.626632 7.066657 3.836229 5.931730 38 H 5.200441 4.596663 6.393548 0.976308 2.442041 39 H 6.453102 4.490037 4.496949 2.319050 3.863004 40 H 6.926576 2.570928 2.606772 5.836015 5.193563 41 H 8.345131 5.192463 2.595223 4.753358 5.457930 42 H 5.849380 3.383241 6.078176 4.871252 2.131551 43 H 2.448004 6.803280 11.093052 6.176067 6.675350 44 H 8.004589 6.337527 7.070043 4.613898 3.127818 45 H 4.437426 8.683925 12.658482 7.045917 7.964154 46 H 4.894124 7.420145 10.130451 3.957461 5.991245 47 H 6.781160 10.840310 14.517088 8.505250 9.634638 48 H 7.110465 9.880879 12.394877 6.211205 8.102294 6 7 8 9 10 6 N 0.000000 7 N 5.075239 0.000000 8 N 6.943196 2.253878 0.000000 9 N 7.604907 10.649726 12.646623 0.000000 10 C 3.219253 2.972025 4.483810 10.356539 0.000000 11 C 2.491624 4.450359 5.925625 10.037114 1.560273 12 C 3.559361 2.423657 3.604913 10.388236 1.545674 13 C 4.661390 3.413876 4.376348 11.801155 1.533379 14 C 3.018146 5.374792 7.004020 10.082900 2.548137 15 C 1.296870 4.883669 6.482074 8.863832 2.551678 16 C 5.512246 4.289403 4.633359 12.901385 2.575429 17 C 5.488156 3.708507 4.706830 12.195256 2.545518 18 C 1.375774 5.972034 7.737528 6.862069 4.427309 19 C 6.842445 5.211725 5.176934 14.199028 3.864644 20 C 6.823317 4.731902 5.241007 13.549753 3.840559 21 C 6.034890 2.196816 1.321802 12.236052 3.590117 22 C 2.312933 6.458257 7.927790 7.773210 4.804135 23 C 7.385945 5.372569 5.440125 14.471863 4.330072 24 C 2.450605 6.680066 8.580329 5.392702 5.532515 25 C 6.384514 1.323087 1.352011 11.690963 4.115687 26 C 3.739417 7.861137 9.653402 4.830702 6.822487 27 C 2.824106 6.474496 8.554488 4.833491 5.585295 28 C 4.872732 8.713920 10.574425 3.508789 7.918002 29 C 4.208614 7.481703 9.577946 3.511396 6.876265 30 C 5.065917 8.549000 10.544608 2.591321 7.946825 31 C 6.460888 9.677975 11.679433 1.162226 9.263452 32 H 3.327503 4.964101 6.078906 10.930897 2.143352 33 H 2.938298 2.724909 4.166428 9.406316 2.157391 34 H 4.033130 3.299797 3.917393 11.065439 2.192924 35 H 2.781683 5.276706 7.148634 9.291619 2.821198 36 H 4.054892 5.497572 6.954001 11.043145 2.762619 37 H 3.255133 6.380668 7.965199 10.132140 3.498290 38 H 3.768589 1.929498 4.057501 9.674583 1.931998 39 H 5.257671 3.566166 4.957491 11.490985 2.703490 40 H 7.575245 6.043003 5.723361 15.039014 4.727938 41 H 7.566267 5.314567 5.836402 13.961738 4.710894 42 H 6.384214 3.225916 2.150316 12.845365 3.996787 43 H 3.356427 7.315080 8.668769 7.745566 5.823341 44 H 7.090829 2.102299 2.147998 11.852394 4.950899 45 H 4.102828 8.278052 9.914054 5.632544 7.118171 46 H 2.440297 5.727293 7.887470 5.655249 4.797819 47 H 5.840381 9.665768 11.451754 3.488294 8.899696 48 H 4.838609 7.615473 9.771215 3.493145 7.201150 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527415 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897431 3.867081 2.484244 0.000000 16 C 3.160179 3.095922 1.394631 3.835542 4.483664 17 C 3.561486 3.641035 1.396141 3.619532 4.909840 18 C 3.670600 4.426041 5.897964 4.273203 2.218128 19 C 4.437573 4.399699 2.449942 4.853224 5.820329 20 C 4.735575 4.805626 2.440473 4.677082 6.161658 21 C 4.891458 2.532061 3.598403 6.105725 5.422873 22 C 3.911294 4.562966 6.182745 4.754437 2.436714 23 C 5.066978 5.086935 2.796814 5.184277 6.521187 24 C 4.933703 5.541851 7.031342 5.322295 3.580265 25 C 5.633430 3.472644 4.210863 6.556343 6.140179 26 C 6.164227 6.683949 8.327728 6.595182 4.727006 27 C 5.209022 5.782302 7.038330 5.364728 4.114000 28 C 7.353669 7.807374 9.428242 7.668035 5.973052 29 C 6.570413 7.048132 8.306555 6.634678 5.499054 30 C 7.533869 7.971822 9.424645 7.690674 6.301444 31 C 8.907996 9.292701 10.722746 8.996087 7.712097 32 H 1.094844 2.820161 2.626105 2.152985 2.108568 33 H 2.798996 1.093204 3.462405 4.139808 2.572795 34 H 2.759254 1.090128 2.832358 4.230107 3.105961 35 H 2.161734 4.170158 3.545017 1.090882 2.736348 36 H 2.170846 4.236475 2.701119 1.093053 3.439711 37 H 2.163814 4.699047 4.013484 1.093087 2.718690 38 H 3.217682 2.404609 2.736253 3.770822 3.740950 39 H 3.745767 3.873550 2.128160 3.619625 4.933519 40 H 5.150479 5.082990 3.426069 5.634575 6.461601 41 H 5.618417 5.715292 3.426151 5.379807 7.019849 42 H 5.078491 2.872596 3.902530 6.380359 5.604071 43 H 4.946264 5.440426 7.184147 5.796170 3.496988 44 H 6.482180 4.455503 5.010324 7.272174 6.979240 45 H 6.352374 6.866886 8.598702 6.902074 4.858293 46 H 4.551361 5.175772 6.187531 4.603123 3.701593 47 H 8.295139 8.713906 10.414653 8.643543 6.871712 48 H 7.033055 7.476966 8.553841 6.964484 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631429 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142454 2.423808 0.000000 21 C 3.718767 4.289144 6.805326 4.477665 4.968735 22 C 6.647585 7.285146 1.372732 7.999154 8.549680 23 C 2.367948 2.385953 8.638689 1.386738 1.385789 24 C 7.903131 7.785803 1.469627 9.254273 9.154415 25 C 4.860633 4.329579 7.236781 5.528379 5.054228 26 C 9.117122 9.144844 2.510091 10.482225 10.509843 27 C 8.096668 7.560317 2.478797 9.398650 8.932496 28 C 10.309851 10.136086 3.778534 11.667604 11.514241 29 C 9.415966 8.726882 3.758258 10.700792 10.088630 30 C 10.449944 9.954944 4.270775 11.773050 11.329250 31 C 11.794323 11.171402 5.699850 13.102929 12.535938 32 H 2.737395 3.839849 4.307185 3.962916 4.804892 33 H 4.134196 4.488568 3.601256 5.466092 5.744531 34 H 2.891744 4.130851 4.753267 4.170998 5.125716 35 H 4.567331 3.837767 4.079395 5.587902 4.993003 36 H 3.379389 2.987602 5.339377 4.159429 3.834427 37 H 4.550626 4.618769 4.296378 5.510378 5.565371 38 H 4.019972 2.912290 4.911661 5.076965 4.231233 39 H 3.349931 1.084243 6.597691 3.866395 2.150147 40 H 2.152639 3.865558 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912691 3.399011 1.084077 42 H 3.642309 4.776930 7.076961 4.328104 5.335270 43 H 7.565513 8.324497 2.218383 8.906208 9.575590 44 H 5.748816 4.880643 7.944467 6.311236 5.510759 45 H 9.243480 9.539272 2.743506 10.610727 10.878084 46 H 7.329170 6.596432 2.663009 8.586578 7.957591 47 H 11.243774 11.168058 4.655574 12.610181 12.544844 48 H 9.753685 8.807069 4.626348 10.983852 10.135802 21 22 23 24 25 21 C 0.000000 22 C 6.858903 0.000000 23 C 5.029445 8.838363 0.000000 24 C 7.792703 2.538749 9.790580 0.000000 25 C 2.086392 7.652493 5.590150 7.922790 0.000000 26 C 8.851481 3.030383 11.093133 1.402083 9.054760 27 C 7.932831 3.772500 9.743931 1.401797 7.706227 28 C 9.882294 4.412786 12.194788 2.423614 9.871161 29 C 9.065797 4.954893 10.976524 2.423714 8.645760 30 C 9.984411 5.218406 12.147794 2.801384 9.689611 31 C 11.207940 6.623962 13.417133 4.230478 10.762068 32 H 4.929247 4.214138 4.829345 5.685352 6.023686 33 H 3.208720 3.810411 6.127886 4.617427 3.868192 34 H 2.646815 4.573968 5.115605 6.012498 4.133025 35 H 6.381461 4.856451 5.739527 4.877827 6.504307 36 H 6.127300 5.779526 4.326224 6.384544 6.556113 37 H 6.989254 4.637762 5.936940 5.353147 7.576926 38 H 3.679764 5.651081 5.130346 5.594550 3.147513 39 H 4.684803 7.266108 3.374203 7.405886 4.285858 40 H 4.982224 8.499907 2.161475 9.969971 6.270093 41 H 5.760714 9.423302 2.143365 9.828749 5.529075 42 H 1.081261 6.923723 5.118578 8.181036 3.146171 43 H 7.594846 1.080574 9.809185 2.948014 8.457027 44 H 3.131719 8.474568 6.179280 8.489511 1.081295 45 H 9.020156 2.735102 11.339437 2.163379 9.450508 46 H 7.311590 4.032209 8.834469 2.144710 6.977950 47 H 10.745456 5.075567 13.187406 3.407526 10.794290 48 H 9.379985 5.896472 11.127646 3.407679 8.730757 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806680 6.132901 8.072653 7.511248 8.386434 33 H 5.708261 4.907774 6.802916 6.144451 6.995950 34 H 7.046345 6.460877 8.261848 7.767150 8.585677 35 H 6.210593 4.666859 7.148837 5.851384 7.000132 36 H 7.675811 6.348598 8.731772 7.586136 8.698036 37 H 6.506448 5.547137 7.602812 6.796262 7.734582 38 H 6.923531 5.234025 7.772251 6.307257 7.508887 39 H 8.794300 7.001028 9.677535 8.075058 9.362678 40 H 11.139095 10.223018 12.373531 11.552603 12.568868 41 H 11.209043 9.477011 12.140737 10.555269 11.848426 42 H 9.171628 8.483563 10.283689 9.673221 10.517207 43 H 2.924594 4.318394 4.259795 5.319259 5.300341 44 H 9.620327 8.122388 10.324560 8.939372 10.016428 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311720 3.267958 0.000000 34 H 9.946161 2.606810 1.780840 0.000000 35 H 8.241623 3.058889 4.236007 4.729364 0.000000 36 H 9.976008 2.501621 4.708848 4.530439 1.776864 37 H 9.043383 2.479588 4.850439 4.872739 1.774776 38 H 8.674167 4.031669 2.578970 3.457737 3.465978 39 H 10.510400 4.294651 4.522940 4.587785 3.518081 40 H 13.925519 4.492716 6.144091 4.650085 6.463200 41 H 12.992157 5.782401 6.599056 6.127680 5.550941 42 H 11.787539 4.886526 3.596471 2.547342 6.813414 43 H 6.635376 5.148400 4.650940 5.354863 5.913588 44 H 10.991169 6.956142 4.760828 5.185097 7.101441 45 H 4.581250 6.840236 5.913428 7.066159 6.677311 46 H 4.599561 5.560269 4.419293 5.953922 3.807313 47 H 2.671929 8.952783 7.692716 9.102622 8.169161 48 H 2.674015 8.039521 6.635878 8.292891 6.068400 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971419 4.806462 0.000000 39 H 3.124501 4.674996 2.428616 0.000000 40 H 4.971076 6.163841 6.053538 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390806 7.161693 4.508387 5.347530 4.611203 43 H 6.816814 5.600649 6.644494 8.326984 9.338626 44 H 7.239405 8.323881 3.672625 4.672841 7.087213 45 H 7.988912 6.719554 7.451185 9.300767 11.178516 46 H 5.513829 4.932329 4.323104 5.981065 9.463465 47 H 9.719149 8.517685 8.802954 10.735898 13.278240 48 H 7.830183 7.208864 6.394279 8.049128 11.893673 41 42 43 44 45 41 H 0.000000 42 H 6.216374 0.000000 43 H 10.468446 7.587732 0.000000 44 H 5.796658 4.162824 9.281032 0.000000 45 H 11.648572 9.217341 2.265001 10.098769 0.000000 46 H 8.456096 7.926575 4.785229 7.369506 4.294129 47 H 13.192794 11.099757 4.712144 11.254602 2.455969 48 H 10.498180 10.077516 6.340726 8.904359 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757835 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188569059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2441 775. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 1450 728. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000283 -0.000001875 -0.000001180 2 9 0.000000124 -0.000001043 -0.000000398 3 9 -0.000000152 0.000000280 -0.000000186 4 8 0.000000030 0.000000539 0.000000121 5 7 -0.000000113 -0.000000417 0.000001491 6 7 0.000000221 -0.000000372 -0.000000544 7 7 -0.000001080 -0.000000597 0.000000662 8 7 -0.000001174 -0.000001421 0.000001148 9 7 -0.000000229 0.000001292 0.000000180 10 6 -0.000000021 -0.000000125 0.000000151 11 6 0.000000044 -0.000000024 -0.000000693 12 6 0.000000065 -0.000000565 0.000000381 13 6 -0.000000084 0.000000119 -0.000000262 14 6 0.000000128 0.000000344 -0.000001183 15 6 0.000000089 0.000000045 -0.000000372 16 6 0.000000057 -0.000000560 0.000000025 17 6 -0.000000008 0.000000731 0.000000168 18 6 -0.000000008 -0.000000583 -0.000000674 19 6 0.000000031 -0.000000387 -0.000000250 20 6 -0.000000257 0.000000720 0.000000051 21 6 0.000000585 -0.000000666 0.000001904 22 6 0.000000176 -0.000000576 -0.000000543 23 6 0.000000263 0.000000284 -0.000000173 24 6 0.000000119 -0.000000096 -0.000000439 25 6 0.000000984 0.000001232 0.000003118 26 6 0.000000158 -0.000000299 -0.000000533 27 6 -0.000000100 0.000000654 -0.000000235 28 6 -0.000000110 -0.000000086 -0.000000226 29 6 -0.000000106 0.000000999 -0.000000016 30 6 -0.000000061 0.000000676 -0.000000185 31 6 0.000000082 0.000001128 -0.000000110 32 1 0.000000239 -0.000000656 -0.000000890 33 1 -0.000000046 -0.000000544 0.000000600 34 1 -0.000000018 -0.000001119 0.000000355 35 1 0.000000027 0.000000851 -0.000000989 36 1 0.000000085 0.000000604 -0.000001195 37 1 0.000000143 0.000000284 -0.000001685 38 1 -0.000000097 0.000000698 0.000000775 39 1 -0.000000134 0.000001062 0.000000208 40 1 0.000000143 -0.000000847 -0.000000354 41 1 -0.000000129 0.000001254 0.000000130 42 1 -0.000000071 -0.000001266 0.000001370 43 1 0.000000238 -0.000001360 -0.000000767 44 1 -0.000000376 0.000000373 0.000002377 45 1 0.000000164 -0.000000856 -0.000000651 46 1 -0.000000035 0.000000885 -0.000000158 47 1 0.000000107 -0.000000234 -0.000000393 48 1 -0.000000173 0.000001523 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000933 RMS 0.000000121 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 44 DE= -5.05D-11 DEPred=-1.13D-10 R= 4.48D-01 Trust test= 4.48D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00135 0.00225 0.00291 0.00322 0.00523 Eigenvalues --- 0.00664 0.00983 0.01260 0.01433 0.01499 Eigenvalues --- 0.01802 0.01892 0.02005 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02175 0.02176 0.02182 Eigenvalues --- 0.02188 0.02210 0.02213 0.02223 0.02240 Eigenvalues --- 0.02249 0.02269 0.02278 0.02306 0.02444 Eigenvalues --- 0.02459 0.02519 0.02905 0.03413 0.03908 Eigenvalues --- 0.04864 0.04904 0.05526 0.05558 0.05629 Eigenvalues --- 0.05705 0.05862 0.06073 0.06560 0.06606 Eigenvalues --- 0.07399 0.08150 0.08372 0.09273 0.13005 Eigenvalues --- 0.14434 0.15095 0.15565 0.15967 0.15979 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16039 0.16081 0.16181 0.16816 0.17410 Eigenvalues --- 0.18296 0.19060 0.20065 0.21856 0.22085 Eigenvalues --- 0.22516 0.22740 0.23192 0.23793 0.24027 Eigenvalues --- 0.24413 0.24692 0.24765 0.24916 0.25005 Eigenvalues --- 0.25104 0.25554 0.25849 0.26541 0.26822 Eigenvalues --- 0.27644 0.28887 0.29394 0.30969 0.31367 Eigenvalues --- 0.32088 0.33055 0.33617 0.34440 0.34504 Eigenvalues --- 0.34531 0.34534 0.34784 0.35073 0.35230 Eigenvalues --- 0.35405 0.35412 0.35416 0.35489 0.35551 Eigenvalues --- 0.35560 0.35627 0.35812 0.35898 0.36033 Eigenvalues --- 0.36258 0.40878 0.41745 0.42434 0.42657 Eigenvalues --- 0.42996 0.44124 0.44986 0.45585 0.46241 Eigenvalues --- 0.46584 0.46792 0.47512 0.47645 0.47709 Eigenvalues --- 0.48862 0.48994 0.49652 0.51400 0.52263 Eigenvalues --- 0.53533 0.53873 0.55846 0.56787 0.60819 Eigenvalues --- 0.64420 0.66133 1.26399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.69759030D-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: 0.85200 0.14800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 -0.00000 0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 -0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 -0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 -0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R38 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 0.00000 -0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 -0.00000 0.00000 0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 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1.91893 -0.00000 -0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 -0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 -0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 -0.00000 -0.00000 -0.00000 -0.00000 1.94468 A22 1.89453 0.00000 0.00000 0.00000 0.00000 1.89453 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 0.00000 -0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14875 -0.00000 -0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 -0.00000 0.00000 0.00000 1.92060 A31 1.93095 -0.00000 -0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 0.00000 0.00000 -0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 -0.00000 0.00000 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2.14378 0.00000 0.00000 0.00000 0.00000 2.14378 A56 2.21103 -0.00000 -0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 -0.00000 -0.00000 -0.00000 -0.00000 1.92256 A58 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A59 2.25243 0.00000 -0.00000 0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 -0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 -0.00000 0.00000 -0.00000 -0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 -0.00000 -0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 -0.00000 -0.00000 0.00000 0.00000 2.00389 A67 2.12258 0.00000 -0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 0.00000 -0.00000 0.00000 -0.00000 2.10936 A70 2.10018 0.00000 -0.00000 0.00000 -0.00000 2.10018 A71 2.07362 -0.00000 0.00000 -0.00000 0.00000 2.07362 A72 2.10870 -0.00000 -0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A75 2.09177 0.00000 -0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 -0.00000 0.00000 -0.00000 0.00000 2.10088 A77 2.09054 -0.00000 -0.00000 0.00000 0.00000 2.09054 A78 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A79 2.10069 -0.00000 -0.00000 -0.00000 -0.00000 2.10069 A80 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A81 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A82 2.09465 0.00000 0.00000 -0.00000 0.00000 2.09465 A83 2.09757 -0.00000 -0.00000 -0.00000 -0.00000 2.09757 A84 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 A85 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D1 0.00642 0.00000 0.00000 0.00001 0.00001 0.00643 D2 3.12627 0.00000 0.00000 0.00001 0.00001 3.12627 D3 -0.00459 -0.00000 -0.00000 -0.00001 -0.00001 -0.00460 D4 3.13252 -0.00000 -0.00000 -0.00000 -0.00001 3.13251 D5 -2.79521 -0.00000 0.00000 0.00000 0.00000 -2.79520 D6 -0.71522 0.00000 0.00000 0.00000 0.00000 -0.71522 D7 1.40802 -0.00000 0.00000 0.00000 0.00000 1.40802 D8 3.10169 0.00000 0.00000 0.00001 0.00001 3.10170 D9 0.00179 0.00000 0.00000 0.00001 0.00001 0.00180 D10 -0.99481 0.00000 0.00000 0.00000 0.00001 -0.99481 D11 1.08857 0.00000 0.00000 0.00000 0.00001 1.08858 D12 -3.13181 0.00000 0.00000 0.00000 0.00001 -3.13180 D13 2.09517 -0.00000 0.00000 0.00001 0.00001 2.09518 D14 -2.10463 0.00000 0.00000 0.00001 0.00001 -2.10462 D15 -0.04183 0.00000 0.00000 0.00001 0.00001 -0.04182 D16 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D17 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D18 -3.10138 0.00000 0.00000 0.00000 0.00000 -3.10138 D19 0.04696 -0.00000 -0.00000 -0.00000 -0.00000 0.04696 D20 -0.00631 -0.00000 -0.00000 -0.00001 -0.00001 -0.00632 D21 -3.12500 -0.00000 0.00000 -0.00000 -0.00000 -3.12500 D22 0.00270 0.00000 -0.00000 0.00000 -0.00000 0.00270 D23 -3.13379 0.00000 0.00000 0.00000 0.00000 -3.13379 D24 0.00410 -0.00000 -0.00000 -0.00001 -0.00002 0.00409 D25 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D26 0.00891 -0.00000 -0.00000 -0.00001 -0.00001 0.00890 D27 -3.13975 -0.00000 -0.00000 -0.00000 -0.00001 -3.13976 D28 -0.00821 0.00000 0.00000 0.00002 0.00002 -0.00819 D29 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D30 -0.90634 -0.00000 -0.00000 -0.00000 -0.00000 -0.90634 D31 1.25681 -0.00000 -0.00000 -0.00000 -0.00000 1.25681 D32 -2.97677 -0.00000 -0.00000 -0.00000 -0.00000 -2.97677 D33 -2.97694 -0.00000 -0.00000 -0.00000 -0.00000 -2.97694 D34 -0.81379 -0.00000 -0.00000 -0.00000 -0.00000 -0.81380 D35 1.23581 -0.00000 -0.00000 -0.00000 -0.00000 1.23581 D36 1.19012 0.00000 -0.00000 -0.00000 -0.00000 1.19012 D37 -2.92991 0.00000 -0.00000 -0.00000 -0.00000 -2.92992 D38 -0.88031 0.00000 -0.00000 -0.00000 -0.00000 -0.88031 D39 1.17239 0.00000 0.00000 -0.00000 -0.00000 1.17239 D40 -0.91191 0.00000 -0.00000 -0.00000 -0.00000 -0.91191 D41 -3.01261 -0.00000 -0.00000 -0.00000 -0.00000 -3.01261 D42 -3.05965 0.00000 0.00000 -0.00000 -0.00000 -3.05965 D43 1.13923 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0.00000 0.00000 0.00000 0.00223 D80 -3.13916 0.00000 0.00000 0.00000 0.00000 -3.13915 D81 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D82 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00866 -0.00000 -0.00000 -0.00000 -0.00000 -0.00867 D85 0.00218 0.00000 0.00000 0.00001 0.00001 0.00218 D86 -3.13445 0.00000 0.00000 0.00000 0.00000 -3.13445 D87 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D88 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D89 -3.03702 -0.00000 0.00001 -0.00001 0.00001 -3.03702 D90 0.10536 0.00000 0.00001 -0.00001 0.00001 0.10537 D91 0.11034 0.00000 0.00001 -0.00001 0.00001 0.11035 D92 -3.03046 0.00000 0.00001 -0.00000 0.00001 -3.03045 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D98 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D99 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D102 0.01416 0.00000 0.00000 -0.00000 0.00000 0.01416 D103 0.00494 -0.00000 0.00000 -0.00000 0.00000 0.00494 D104 -3.12822 -0.00000 0.00000 -0.00000 0.00000 -3.12822 D105 3.13675 -0.00000 -0.00000 -0.00000 -0.00000 3.13675 D106 -0.00284 -0.00000 -0.00000 -0.00000 -0.00000 -0.00285 D107 -0.00408 -0.00000 -0.00000 0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 -0.00000 0.00000 -0.00000 3.13952 D109 -0.00244 0.00000 -0.00000 0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D111 3.13084 0.00000 -0.00000 0.00000 -0.00000 3.13084 D112 -0.00680 -0.00000 -0.00000 0.00000 -0.00000 -0.00680 D113 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13969 D115 3.14029 0.00000 0.00000 -0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 -0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D119 3.13668 0.00000 -0.00000 0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 -0.00000 0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.305372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741950 -1.722659 2.571860 2 9 0 -3.563215 -1.079040 1.751147 3 9 0 -7.003417 -1.085906 -1.415180 4 8 0 -0.861046 0.261827 -1.267185 5 7 0 -2.107424 2.032401 0.712564 6 7 0 1.542998 -1.031353 0.240429 7 7 0 -1.803216 2.730191 -0.401208 8 7 0 -3.486663 3.731686 0.713682 9 7 0 8.625025 0.979072 -1.666848 10 6 0 -1.548491 -0.219666 -0.143558 11 6 0 -0.888589 -1.574663 0.260130 12 6 0 -1.410704 0.799487 1.010327 13 6 0 -3.027494 -0.455812 -0.472251 14 6 0 -0.801806 -2.523281 -0.936538 15 6 0 0.472857 -1.397993 0.874657 16 6 0 -3.961874 -0.871114 0.476144 17 6 0 -3.506019 -0.266412 -1.770076 18 6 0 2.642431 -0.977841 1.065741 19 6 0 -5.299026 -1.089467 0.191706 20 6 0 -4.839467 -0.473295 -2.106986 21 6 0 -3.113902 2.640285 1.359479 22 6 0 2.393892 -1.320043 2.371696 23 6 0 -5.716078 -0.881635 -1.114402 24 6 0 3.935413 -0.568209 0.499878 25 6 0 -2.660010 3.737383 -0.356152 26 6 0 5.118497 -0.610038 1.251143 27 6 0 3.993897 -0.121259 -0.827469 28 6 0 6.324517 -0.212803 0.699309 29 6 0 5.195580 0.277597 -1.389826 30 6 0 6.370480 0.235304 -0.628205 31 6 0 7.613582 0.645415 -1.201632 32 1 0 -1.537098 -2.017811 1.022847 33 1 0 -0.349860 1.024248 1.148843 34 1 0 -1.820095 0.405592 1.940716 35 1 0 -0.139142 -2.106834 -1.696453 36 1 0 -1.790169 -2.680221 -1.376168 37 1 0 -0.406783 -3.491962 -0.619597 38 1 0 -1.040627 1.219535 -1.328207 39 1 0 -2.795518 0.044836 -2.527635 40 1 0 -5.988120 -1.410008 0.963768 41 1 0 -5.199825 -0.323428 -3.118373 42 1 0 -3.530542 2.262021 2.282763 43 1 0 3.076462 -1.352358 3.208770 44 1 0 -2.679233 4.499911 -1.122560 45 1 0 5.104005 -0.963518 2.277048 46 1 0 3.078105 -0.091526 -1.407366 47 1 0 7.235372 -0.249724 1.287322 48 1 0 5.231986 0.623907 -2.417319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429702 0.000000 3 F 8.734566 4.675539 0.000000 4 O 4.609344 4.267314 6.290231 0.000000 5 N 5.067188 3.588739 6.182384 2.933905 0.000000 6 N 2.560304 5.325219 8.705471 3.118436 4.789059 7 N 5.928312 4.715980 6.529381 2.780363 1.349053 8 N 7.147299 4.921918 6.333151 4.780965 2.188577 9 N 9.349272 12.824653 15.766283 9.521540 11.043395 10 C 3.857280 2.896126 5.667769 1.402481 2.473289 11 C 2.832783 3.101999 6.358983 2.388754 3.834211 12 C 3.665177 2.951437 6.380926 2.403802 1.447121 13 C 5.008016 2.370424 4.134501 2.416697 2.905430 14 C 3.915742 4.115199 6.383974 2.805293 5.017810 15 C 1.748805 4.142444 7.825307 3.020230 4.295548 16 C 5.219494 1.351960 3.588066 3.733348 3.453300 17 C 6.246464 3.614229 3.609614 2.743687 3.661163 18 C 2.536726 6.244202 9.960372 4.387900 5.634484 19 C 6.523761 2.333454 2.342443 4.863130 4.494850 20 C 7.389501 4.108642 2.352991 4.132009 4.657514 21 C 5.947499 3.766784 6.059006 4.199023 1.342021 22 C 1.712040 5.994188 10.134331 5.132094 5.852644 23 C 7.483447 3.589591 1.337698 4.990209 4.985158 24 C 3.977949 7.619452 11.117260 5.178561 6.582119 25 C 7.068143 5.334268 6.576537 4.018176 2.086736 26 C 4.704932 8.708736 12.420810 6.546531 7.712749 27 C 4.969415 8.042172 11.055173 4.889844 6.651020 28 C 6.078748 9.981181 13.522840 7.464897 8.725752 29 C 6.287354 9.403333 12.274987 6.057888 7.799568 30 C 6.764199 10.298888 13.462022 7.259749 8.769383 31 C 8.189405 11.688175 14.720725 8.483558 10.004291 32 H 2.771392 2.348800 6.057480 3.301219 4.101923 33 H 3.280629 3.887446 7.436181 2.584529 2.072618 34 H 3.389966 2.297506 6.352435 3.351280 2.058501 35 H 4.375204 4.966546 6.945479 2.513160 5.177912 36 H 4.787011 3.935425 5.451726 3.087198 5.164519 37 H 3.825627 4.626628 7.066657 3.836230 5.931731 38 H 5.200443 4.596664 6.393550 0.976308 2.442040 39 H 6.453106 4.490037 4.496949 2.319052 3.863002 40 H 6.926583 2.570928 2.606772 5.836016 5.193562 41 H 8.345136 5.192463 2.595223 4.753359 5.457926 42 H 5.849396 3.383248 6.078178 4.871254 2.131551 43 H 2.448004 6.803284 11.093055 6.176062 6.675351 44 H 8.004599 6.337531 7.070045 4.613900 3.127818 45 H 4.437425 8.683929 12.658483 7.045914 7.964161 46 H 4.894125 7.420143 10.130446 3.957451 5.991234 47 H 6.781159 10.840313 14.517088 8.505244 9.634640 48 H 7.110465 9.880875 12.394871 6.211195 8.102282 6 7 8 9 10 6 N 0.000000 7 N 5.075240 0.000000 8 N 6.943198 2.253878 0.000000 9 N 7.604908 10.649718 12.646612 0.000000 10 C 3.219253 2.972023 4.483810 10.356535 0.000000 11 C 2.491624 4.450357 5.925626 10.037114 1.560273 12 C 3.559364 2.423658 3.604913 10.388233 1.545674 13 C 4.661390 3.413872 4.376348 11.801151 1.533380 14 C 3.018147 5.374790 7.004020 10.082906 2.548137 15 C 1.296870 4.883671 6.482077 8.863833 2.551679 16 C 5.512246 4.289400 4.633360 12.901382 2.575429 17 C 5.488155 3.708499 4.706827 12.195250 2.545518 18 C 1.375774 5.972036 7.737530 6.862069 4.427308 19 C 6.842445 5.211719 5.176933 14.199024 3.864644 20 C 6.823317 4.731893 5.241003 13.549747 3.840560 21 C 6.034892 2.196816 1.321802 12.236042 3.590119 22 C 2.312933 6.458259 7.927793 7.773209 4.804135 23 C 7.385944 5.372562 5.440121 14.471858 4.330072 24 C 2.450605 6.680065 8.580328 5.392702 5.532513 25 C 6.384514 1.323087 1.352011 11.690946 4.115690 26 C 3.739417 7.861139 9.653404 4.830702 6.822486 27 C 2.824107 6.474487 8.554479 4.833491 5.585291 28 C 4.872732 8.713920 10.574425 3.508789 7.918001 29 C 4.208615 7.481693 9.577934 3.511396 6.876260 30 C 5.065918 8.548994 10.544601 2.591321 7.946822 31 C 6.460889 9.677968 11.679423 1.162226 9.263448 32 H 3.327503 4.964099 6.078907 10.930898 2.143352 33 H 2.938303 2.724912 4.166428 9.406313 2.157392 34 H 4.033136 3.299797 3.917393 11.065440 2.192924 35 H 2.781685 5.276705 7.148634 9.291627 2.821197 36 H 4.054893 5.497569 6.954000 11.043152 2.762619 37 H 3.255133 6.380667 7.965199 10.132149 3.498290 38 H 3.768585 1.929495 4.057501 9.674571 1.931998 39 H 5.257669 3.566158 4.957487 11.490978 2.703490 40 H 7.575245 6.042999 5.723360 15.039012 4.727938 41 H 7.566266 5.314558 5.836396 13.961731 4.710895 42 H 6.384218 3.225917 2.150316 12.845357 3.996789 43 H 3.356427 7.315081 8.668770 7.745565 5.823340 44 H 7.090828 2.102299 2.147998 11.852376 4.950901 45 H 4.102827 8.278058 9.914062 5.632544 7.118171 46 H 2.440298 5.727280 7.887457 5.655249 4.797814 47 H 5.840381 9.665770 11.451756 3.488294 8.899695 48 H 4.838609 7.615458 9.771197 3.493146 7.201144 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073056 0.000000 15 C 1.504125 2.897434 3.867082 2.484244 0.000000 16 C 3.160178 3.095921 1.394631 3.835539 4.483666 17 C 3.561488 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426044 5.897964 4.273204 2.218127 19 C 4.437573 4.399697 2.449942 4.853220 5.820331 20 C 4.735576 4.805624 2.440473 4.677082 6.161659 21 C 4.891460 2.532061 3.598406 6.105727 5.422877 22 C 3.911295 4.562969 6.182746 4.754438 2.436714 23 C 5.066979 5.086933 2.796814 5.184275 6.521189 24 C 4.933703 5.541852 7.031340 5.322297 3.580265 25 C 5.633433 3.472645 4.210868 6.556347 6.140181 26 C 6.164227 6.683952 8.327727 6.595183 4.727006 27 C 5.209023 5.782298 7.038326 5.364734 4.114000 28 C 7.353669 7.807375 9.428240 7.668037 5.973052 29 C 6.570414 7.048127 8.306550 6.634685 5.499054 30 C 7.533870 7.971820 9.424641 7.690679 6.301444 31 C 8.907997 9.292698 10.722742 8.996092 7.712097 32 H 1.094844 2.820160 2.626107 2.152985 2.108568 33 H 2.798996 1.093204 3.462405 4.139811 2.572799 34 H 2.759255 1.090128 2.832356 4.230107 3.105967 35 H 2.161734 4.170159 3.545013 1.090882 2.736349 36 H 2.170846 4.236474 2.701116 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093087 2.718689 38 H 3.217681 2.404608 2.736255 3.770824 3.740948 39 H 3.745769 3.873549 2.128160 3.619628 4.933520 40 H 5.150479 5.082989 3.426069 5.634571 6.461603 41 H 5.618419 5.715290 3.426151 5.379808 7.019851 42 H 5.078494 2.872596 3.902534 6.380361 5.604076 43 H 4.946264 5.440427 7.184148 5.796172 3.496988 44 H 6.482182 4.455503 5.010327 7.272177 6.979242 45 H 6.352373 6.866892 8.598703 6.902073 4.858292 46 H 4.551362 5.175765 6.187526 4.603132 3.701594 47 H 8.295139 8.713909 10.414653 8.643544 6.871712 48 H 7.033056 7.476959 8.553835 6.964493 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631430 6.808188 0.000000 19 C 1.384398 2.782244 7.990190 0.000000 20 C 2.756989 1.390824 8.142454 2.423808 0.000000 21 C 3.718772 4.289145 6.805328 4.477668 4.968736 22 C 6.647588 7.285147 1.372732 7.999157 8.549681 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903130 7.785801 1.469627 9.254272 9.154413 25 C 4.860639 4.329583 7.236780 5.528384 5.054231 26 C 9.117123 9.144842 2.510091 10.482226 10.509842 27 C 8.096665 7.560312 2.478797 9.398647 8.932491 28 C 10.309851 10.136083 3.778534 11.667603 11.514239 29 C 9.415963 8.726876 3.758258 10.700789 10.088624 30 C 10.449942 9.954939 4.270775 11.773047 11.329246 31 C 11.794320 11.171396 5.699850 13.102926 12.535933 32 H 2.737396 3.839853 4.307185 3.962919 4.804896 33 H 4.134195 4.488567 3.601259 5.466091 5.744530 34 H 2.891741 4.130849 4.753273 4.170995 5.125713 35 H 4.567326 3.837764 4.079398 5.587897 4.992999 36 H 3.379383 2.987604 5.339378 4.159424 3.834428 37 H 4.550623 4.618771 4.296379 5.510376 5.565372 38 H 4.019973 2.912292 4.911655 5.076967 4.231236 39 H 3.349931 1.084243 6.597689 3.866395 2.150147 40 H 2.152639 3.865559 8.641966 1.083364 3.409746 41 H 3.840968 2.165672 8.912690 3.399011 1.084077 42 H 3.642314 4.776932 7.076965 4.328109 5.335272 43 H 7.565515 8.324497 2.218383 8.906211 9.575591 44 H 5.748820 4.880644 7.944465 6.311240 5.510760 45 H 9.243483 9.539271 2.743505 10.610730 10.878084 46 H 7.329166 6.596426 2.663010 8.586574 7.957585 47 H 11.243775 11.168055 4.655574 12.610182 12.544842 48 H 9.753681 8.807061 4.626348 10.983846 10.135794 21 22 23 24 25 21 C 0.000000 22 C 6.858905 0.000000 23 C 5.029447 8.838365 0.000000 24 C 7.792702 2.538749 9.790578 0.000000 25 C 2.086392 7.652492 5.590154 7.922784 0.000000 26 C 8.851482 3.030382 11.093133 1.402083 9.054757 27 C 7.932823 3.772499 9.743927 1.401797 7.706213 28 C 9.882292 4.412785 12.194787 2.423614 9.871154 29 C 9.065786 4.954892 10.976519 2.423714 8.645744 30 C 9.984404 5.218406 12.147791 2.801384 9.689598 31 C 11.207931 6.623961 13.417129 4.230478 10.762053 32 H 4.929249 4.214138 4.829348 5.685352 6.023689 33 H 3.208718 3.810412 6.127884 4.617428 3.868191 34 H 2.646815 4.573975 5.115602 6.012502 4.133025 35 H 6.381463 4.856453 5.739522 4.877831 6.504310 36 H 6.127301 5.779527 4.326221 6.384547 6.556118 37 H 6.989256 4.637763 5.936940 5.353151 7.576930 38 H 3.679764 5.651075 5.130348 5.594541 3.147515 39 H 4.684804 7.266107 3.374203 7.405883 4.285861 40 H 4.982228 8.499911 2.161475 9.969972 6.270099 41 H 5.760714 9.423303 2.143365 9.828746 5.529078 42 H 1.081261 6.923727 5.118581 8.181037 3.146171 43 H 7.594846 1.080574 9.809188 2.948014 8.457023 44 H 3.131719 8.474566 6.179283 8.489504 1.081295 45 H 9.020163 2.735102 11.339438 2.163379 9.450510 46 H 7.311579 4.032209 8.834464 2.144710 6.977933 47 H 10.745457 5.075567 13.187405 3.407526 10.794286 48 H 9.379970 5.896472 11.127639 3.407679 8.730735 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806680 6.132902 8.072653 7.511249 8.386435 33 H 5.708265 4.907771 6.802918 6.144448 6.995949 34 H 7.046352 6.460877 8.261853 7.767149 8.585679 35 H 6.210595 4.666867 7.148841 5.851393 7.000138 36 H 7.675812 6.348604 8.731775 7.586143 8.698041 37 H 6.506449 5.547146 7.602815 6.796271 7.734589 38 H 6.923524 5.234013 7.772243 6.307243 7.508875 39 H 8.794297 7.001022 9.677530 8.075051 9.362672 40 H 11.139097 10.223016 12.373531 11.552600 12.568867 41 H 11.209041 9.477006 12.140733 10.555262 11.848421 42 H 9.171632 8.483557 10.283689 9.673213 10.517202 43 H 2.924594 4.318393 4.259794 5.319258 5.300340 44 H 9.620324 8.122373 10.324553 8.939353 10.016414 45 H 1.085191 3.402906 2.131310 3.872302 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311718 3.267956 0.000000 34 H 9.946162 2.606809 1.780840 0.000000 35 H 8.241630 3.058889 4.236011 4.729365 0.000000 36 H 9.976014 2.501620 4.708849 4.530436 1.776864 37 H 9.043391 2.479588 4.850441 4.872739 1.774776 38 H 8.674155 4.031668 2.578968 3.457736 3.465979 39 H 10.510393 4.294655 4.522940 4.587784 3.518079 40 H 13.925517 4.492717 6.144089 4.650082 6.463195 41 H 12.992150 5.782405 6.599055 6.127677 5.550938 42 H 11.787532 4.886529 3.596469 2.547342 6.813416 43 H 6.635375 5.148400 4.650939 5.354869 5.913591 44 H 10.991152 6.956144 4.760828 5.185096 7.101443 45 H 4.581250 6.840235 5.913434 7.066170 6.677311 46 H 4.599561 5.560271 4.419288 5.953919 3.807324 47 H 2.671930 8.952783 7.692719 9.102629 8.169164 48 H 2.674016 8.039523 6.635872 8.292888 6.068411 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971424 4.806463 0.000000 39 H 3.124506 4.674998 2.428619 0.000000 40 H 4.971069 6.163838 6.053539 4.949664 0.000000 41 H 4.496166 6.265521 4.783760 2.503055 4.297202 42 H 6.390807 7.161695 4.508388 5.347532 4.611208 43 H 6.816816 5.600651 6.644488 8.326983 9.338630 44 H 7.239409 8.323883 3.672627 4.672842 7.087217 45 H 7.988911 6.719551 7.451180 9.300765 11.178520 46 H 5.513838 4.932341 4.323089 5.981057 9.463462 47 H 9.719151 8.517686 8.802947 10.735894 13.278241 48 H 7.830193 7.208876 6.394264 8.049119 11.893668 41 42 43 44 45 41 H 0.000000 42 H 6.216375 0.000000 43 H 10.468447 7.587735 0.000000 44 H 5.796658 4.162824 9.281028 0.000000 45 H 11.648571 9.217350 2.265002 10.098771 0.000000 46 H 8.456090 7.926566 4.785228 7.369487 4.294129 47 H 13.192791 11.099759 4.712143 11.254597 2.455969 48 H 10.498172 10.077503 6.340724 8.904335 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186984630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1621 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3447 3142. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 -0.000000876 -0.000000842 2 9 0.000000117 -0.000001096 -0.000000348 3 9 -0.000000112 0.000000272 -0.000000184 4 8 -0.000000123 0.000000516 0.000000183 5 7 -0.000000336 -0.000000513 0.000001121 6 7 0.000000067 0.000000091 -0.000000449 7 7 0.000000276 0.000000612 0.000002036 8 7 0.000000493 -0.000000070 0.000002522 9 7 -0.000000250 0.000001286 0.000000178 10 6 0.000000058 -0.000000143 0.000000138 11 6 0.000000086 -0.000000223 -0.000000698 12 6 -0.000000023 -0.000000624 0.000000468 13 6 -0.000000065 0.000000099 -0.000000195 14 6 0.000000056 0.000000394 -0.000001194 15 6 0.000000189 -0.000000574 -0.000000717 16 6 0.000000144 -0.000000427 -0.000000134 17 6 0.000000054 0.000000657 0.000000207 18 6 -0.000000019 -0.000000252 -0.000000547 19 6 0.000000012 -0.000000419 -0.000000273 20 6 -0.000000131 0.000000762 0.000000031 21 6 -0.000000211 -0.000001232 0.000001307 22 6 0.000000287 -0.000001372 -0.000000740 23 6 0.000000123 0.000000242 -0.000000081 24 6 0.000000084 0.000000003 -0.000000440 25 6 -0.000001018 -0.000000607 0.000001336 26 6 0.000000112 -0.000000295 -0.000000547 27 6 -0.000000071 0.000000597 -0.000000155 28 6 -0.000000053 -0.000000024 -0.000000318 29 6 -0.000000095 0.000000970 -0.000000038 30 6 -0.000000105 0.000000656 -0.000000109 31 6 0.000000163 0.000001134 -0.000000115 32 1 0.000000191 -0.000000635 -0.000000892 33 1 0.000000032 -0.000000571 0.000000606 34 1 0.000000057 -0.000001141 0.000000338 35 1 0.000000054 0.000000843 -0.000000998 36 1 0.000000082 0.000000577 -0.000001234 37 1 0.000000159 0.000000282 -0.000001696 38 1 -0.000000143 0.000000634 0.000000649 39 1 -0.000000119 0.000001099 0.000000206 40 1 0.000000137 -0.000000840 -0.000000375 41 1 -0.000000135 0.000001256 0.000000133 42 1 -0.000000069 -0.000001327 0.000001357 43 1 0.000000233 -0.000001475 -0.000000805 44 1 -0.000000304 0.000000441 0.000002451 45 1 0.000000156 -0.000000855 -0.000000657 46 1 -0.000000086 0.000000878 -0.000000151 47 1 0.000000092 -0.000000219 -0.000000426 48 1 -0.000000141 0.000001507 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002522 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000074 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 45 DE= -1.59D-11 DEPred=-4.31D-11 R= 3.70D-01 Trust test= 3.70D-01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00129 0.00220 0.00296 0.00325 0.00533 Eigenvalues --- 0.00657 0.00982 0.01259 0.01438 0.01500 Eigenvalues --- 0.01801 0.01889 0.02001 0.02056 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02175 0.02182 Eigenvalues --- 0.02188 0.02209 0.02212 0.02222 0.02240 Eigenvalues --- 0.02249 0.02269 0.02278 0.02307 0.02442 Eigenvalues --- 0.02460 0.02518 0.02904 0.03422 0.03908 Eigenvalues --- 0.04856 0.04900 0.05531 0.05573 0.05638 Eigenvalues --- 0.05706 0.05859 0.06148 0.06562 0.06617 Eigenvalues --- 0.07395 0.08156 0.08374 0.09274 0.13024 Eigenvalues --- 0.14428 0.15052 0.15599 0.15966 0.15982 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16039 0.16081 0.16183 0.16844 0.17406 Eigenvalues --- 0.18376 0.19066 0.19966 0.21834 0.22082 Eigenvalues --- 0.22512 0.22742 0.23226 0.23808 0.24059 Eigenvalues --- 0.24439 0.24697 0.24773 0.24908 0.25010 Eigenvalues --- 0.25106 0.25564 0.25849 0.26548 0.26915 Eigenvalues --- 0.27640 0.28893 0.29376 0.30951 0.31367 Eigenvalues --- 0.32101 0.33057 0.33631 0.34444 0.34508 Eigenvalues --- 0.34533 0.34538 0.34783 0.35083 0.35231 Eigenvalues --- 0.35405 0.35412 0.35423 0.35491 0.35554 Eigenvalues --- 0.35560 0.35628 0.35813 0.35900 0.36030 Eigenvalues --- 0.36262 0.40941 0.41748 0.42433 0.42649 Eigenvalues --- 0.42982 0.44092 0.45005 0.45591 0.46353 Eigenvalues --- 0.46641 0.46797 0.47544 0.47645 0.47712 Eigenvalues --- 0.48878 0.49014 0.49694 0.51433 0.52250 Eigenvalues --- 0.53540 0.53877 0.55921 0.56775 0.60830 Eigenvalues --- 0.64377 0.66119 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=-1.34238339D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28997885D-03 Quartic linear search produced a step of -0.36630. Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 -0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 -0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.73466 0.00000 -0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 -0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 -0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 -0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 -0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89037 0.00000 -0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 -0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 -0.00000 0.00000 0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 0.00000 -0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R32 2.59409 0.00000 -0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 -0.00000 0.00000 0.00000 2.77719 R34 2.62056 -0.00000 -0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 -0.00000 -0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 -0.00000 0.00000 0.00000 2.64955 R41 2.64901 -0.00000 -0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 -0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 0.00000 -0.00000 0.00000 0.00000 2.64913 R48 2.04997 0.00000 -0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 -0.00000 0.00000 -0.00000 2.64713 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 -0.00000 0.00000 0.00000 2.70060 A1 1.56214 0.00000 -0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 0.00000 -0.00000 0.00000 0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 -0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 0.00000 -0.00000 0.00000 0.00000 1.79221 A8 1.79021 0.00000 -0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 0.00000 0.00000 -0.00000 0.00000 1.90502 A11 1.93255 -0.00000 -0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 -0.00000 -0.00000 0.00000 0.00000 1.91959 A13 1.90674 0.00000 -0.00000 0.00000 0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96766 -0.00000 -0.00000 0.00000 -0.00000 1.96765 A17 1.85587 0.00000 -0.00000 0.00000 0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 -0.00000 -0.00000 0.00000 0.00000 1.89453 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 0.00000 -0.00000 0.00000 0.00000 1.89300 A25 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 0.00000 -0.00000 0.00000 -0.00000 1.90771 A27 2.14875 0.00000 0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 -0.00000 -0.00000 0.00000 -0.00000 2.10478 A29 2.02963 0.00000 -0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 -0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 0.00000 0.00000 -0.00000 0.00000 1.93095 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 -0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 -0.00000 0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 -0.00000 0.00000 -0.00000 1.89247 A36 1.98245 -0.00000 -0.00000 -0.00000 -0.00000 1.98245 A37 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 0.00000 0.00000 0.00000 0.00000 2.18989 A39 2.08238 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0.00000 -0.00000 -0.00000 -3.14093 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.423936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722652 2.571859 2 9 0 -3.563214 -1.079040 1.751146 3 9 0 -7.003417 -1.085909 -1.415180 4 8 0 -0.861048 0.261833 -1.267186 5 7 0 -2.107429 2.032401 0.712568 6 7 0 1.543000 -1.031349 0.240428 7 7 0 -1.803226 2.730193 -0.401204 8 7 0 -3.486669 3.731685 0.713694 9 7 0 8.625032 0.979057 -1.666849 10 6 0 -1.548492 -0.219663 -0.143559 11 6 0 -0.888587 -1.574660 0.260126 12 6 0 -1.410706 0.799488 1.010327 13 6 0 -3.027494 -0.455811 -0.472252 14 6 0 -0.801802 -2.523275 -0.936544 15 6 0 0.472858 -1.397989 0.874654 16 6 0 -3.961874 -0.871114 0.476143 17 6 0 -3.506020 -0.266411 -1.770077 18 6 0 2.642432 -0.977838 1.065740 19 6 0 -5.299026 -1.089468 0.191705 20 6 0 -4.839467 -0.473295 -2.106986 21 6 0 -3.113906 2.640283 1.359488 22 6 0 2.393892 -1.320041 2.371695 23 6 0 -5.716078 -0.881637 -1.114402 24 6 0 3.935415 -0.568208 0.499878 25 6 0 -2.660023 3.737381 -0.356146 26 6 0 5.118497 -0.610026 1.251148 27 6 0 3.993902 -0.121274 -0.827474 28 6 0 6.324518 -0.212795 0.699313 29 6 0 5.195587 0.277579 -1.389831 30 6 0 6.370484 0.235296 -0.628206 31 6 0 7.613588 0.645404 -1.201632 32 1 0 -1.537096 -2.017811 1.022842 33 1 0 -0.349862 1.024252 1.148843 34 1 0 -1.820095 0.405590 1.940717 35 1 0 -0.139137 -2.106826 -1.696457 36 1 0 -1.790164 -2.680214 -1.376176 37 1 0 -0.406779 -3.491957 -0.619605 38 1 0 -1.040633 1.219539 -1.328208 39 1 0 -2.795519 0.044838 -2.527636 40 1 0 -5.988119 -1.410011 0.963768 41 1 0 -5.199826 -0.323428 -3.118373 42 1 0 -3.530540 2.262018 2.282773 43 1 0 3.076461 -1.352359 3.208770 44 1 0 -2.679251 4.499911 -1.122552 45 1 0 5.104002 -0.963493 2.277057 46 1 0 3.078113 -0.091549 -1.407374 47 1 0 7.235371 -0.249707 1.287331 48 1 0 5.231996 0.623877 -2.417328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609343 4.267314 6.290231 0.000000 5 N 5.067182 3.588735 6.182383 2.933907 0.000000 6 N 2.560303 5.325219 8.705472 3.118440 4.789062 7 N 5.928309 4.715976 6.529377 2.780365 1.349053 8 N 7.147291 4.921914 6.333153 4.780967 2.188577 9 N 9.349273 12.824656 15.766288 9.521547 11.043410 10 C 3.857277 2.896125 5.667769 1.402481 2.473289 11 C 2.832783 3.102001 6.358983 2.388754 3.834211 12 C 3.665172 2.951435 6.380927 2.403802 1.447121 13 C 5.008012 2.370424 4.134501 2.416696 2.905429 14 C 3.915744 4.115202 6.383975 2.805291 5.017810 15 C 1.748805 4.142444 7.825306 3.020231 4.295548 16 C 5.219490 1.351960 3.588067 3.733348 3.453297 17 C 6.246461 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244202 9.960373 4.387903 5.634487 19 C 6.523758 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657514 21 C 5.947491 3.766781 6.059009 4.199025 1.342021 22 C 1.712040 5.994186 10.134330 5.132096 5.852645 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619453 11.117262 5.178566 6.582126 25 C 7.068139 5.334262 6.576530 4.018177 2.086736 26 C 4.704933 8.708735 12.420811 6.546533 7.712749 27 C 4.969415 8.042177 11.055177 4.889853 6.651037 28 C 6.078748 9.981181 13.522842 7.464901 8.725756 29 C 6.287354 9.403337 12.274993 6.057898 7.799586 30 C 6.764200 10.298891 13.462026 7.259756 8.769395 31 C 8.189406 11.688178 14.720730 8.483565 10.004305 32 H 2.771392 2.348802 6.057479 3.301219 4.101923 33 H 3.280625 3.887446 7.436181 2.584529 2.072618 34 H 3.389958 2.297505 6.352436 3.351280 2.058501 35 H 4.375205 4.966550 6.945483 2.513160 5.177913 36 H 4.787013 3.935430 5.451727 3.087195 5.164518 37 H 3.825631 4.626631 7.066657 3.836230 5.931731 38 H 5.200443 4.596662 6.393547 0.976308 2.442042 39 H 6.453103 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193559 41 H 8.345133 5.192463 2.595223 4.753359 5.457927 42 H 5.849386 3.383247 6.078185 4.871257 2.131551 43 H 2.448004 6.803283 11.093054 6.176065 6.675353 44 H 8.004596 6.337525 7.070037 4.613901 3.127819 45 H 4.437426 8.683926 12.658483 7.045914 7.964154 46 H 4.894125 7.420149 10.130452 3.957464 5.991258 47 H 6.781159 10.840311 14.517089 8.505247 9.634640 48 H 7.110465 9.880881 12.394878 6.211207 8.102306 6 7 8 9 10 6 N 0.000000 7 N 5.075246 0.000000 8 N 6.943201 2.253878 0.000000 9 N 7.604908 10.649738 12.646631 0.000000 10 C 3.219255 2.972023 4.483812 10.356541 0.000000 11 C 2.491624 4.450358 5.925627 10.037114 1.560273 12 C 3.559365 2.423658 3.604913 10.388241 1.545674 13 C 4.661392 3.413869 4.376350 11.801156 1.533380 14 C 3.018146 5.374790 7.004022 10.082901 2.548136 15 C 1.296870 4.883673 6.482077 8.863833 2.551679 16 C 5.512248 4.289395 4.633359 12.901386 2.575429 17 C 5.488156 3.708498 4.706832 12.195256 2.545518 18 C 1.375774 5.972042 7.737533 6.862069 4.427310 19 C 6.842446 5.211715 5.176932 14.199029 3.864644 20 C 6.823318 4.731891 5.241008 13.549753 3.840559 21 C 6.034894 2.196816 1.321802 12.236056 3.590120 22 C 2.312933 6.458263 7.927793 7.773210 4.804136 23 C 7.385946 5.372558 5.440123 14.471863 4.330072 24 C 2.450605 6.680076 8.580335 5.392703 5.532516 25 C 6.384520 1.323087 1.352011 11.690970 4.115689 26 C 3.739418 7.861144 9.653403 4.830702 6.822487 27 C 2.824106 6.474509 8.554498 4.833492 5.585298 28 C 4.872732 8.713928 10.574428 3.508789 7.918002 29 C 4.208614 7.481717 9.577956 3.511396 6.876267 30 C 5.065917 8.549011 10.544615 2.591322 7.946826 31 C 6.460889 9.677987 11.679440 1.162226 9.263453 32 H 3.327502 4.964099 6.078908 10.930897 2.143352 33 H 2.938305 2.724913 4.166427 9.406322 2.157392 34 H 4.033135 3.299797 3.917393 11.065445 2.192924 35 H 2.781683 5.276706 7.148637 9.291620 2.821198 36 H 4.054892 5.497567 6.954001 11.043146 2.762618 37 H 3.255132 6.380667 7.965200 10.132142 3.498290 38 H 3.768591 1.929497 4.057503 9.674585 1.931998 39 H 5.257671 3.566159 4.957494 11.490984 2.703490 40 H 7.575246 6.042993 5.723358 15.039015 4.727937 41 H 7.566268 5.314556 5.836402 13.961737 4.710895 42 H 6.384218 3.225917 2.150316 12.845367 3.996792 43 H 3.356427 7.315087 8.668771 7.745566 5.823341 44 H 7.090835 2.102299 2.147998 11.852404 4.950901 45 H 4.102828 8.278056 9.914053 5.632544 7.118170 46 H 2.440297 5.727310 7.887485 5.655249 4.797823 47 H 5.840381 9.665774 11.451754 3.488294 8.899696 48 H 4.838608 7.615489 9.771228 3.493146 7.201152 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073057 0.000000 15 C 1.504125 2.897434 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835541 4.483666 17 C 3.561487 3.641034 1.396141 3.619531 4.909841 18 C 3.670600 4.426045 5.897965 4.273203 2.218127 19 C 4.437574 4.399697 2.449942 4.853223 5.820331 20 C 4.735576 4.805625 2.440473 4.677082 6.161659 21 C 4.891461 2.532061 3.598408 6.105728 5.422875 22 C 3.911294 4.562969 6.182746 4.754438 2.436714 23 C 5.066979 5.086933 2.796814 5.184276 6.521188 24 C 4.933703 5.541855 7.031342 5.322295 3.580265 25 C 5.633433 3.472645 4.210864 6.556346 6.140183 26 C 6.164228 6.683951 8.327728 6.595184 4.727006 27 C 5.209022 5.782309 7.038331 5.364727 4.114000 28 C 7.353669 7.807377 9.428242 7.668037 5.973052 29 C 6.570413 7.048138 8.306557 6.634677 5.499054 30 C 7.533870 7.971826 9.424646 7.690675 6.301444 31 C 8.907997 9.292706 10.722747 8.996088 7.712097 32 H 1.094844 2.820161 2.626107 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139811 2.572799 34 H 2.759254 1.090128 2.832356 4.230106 3.105965 35 H 2.161734 4.170159 3.545016 1.090882 2.736348 36 H 2.170846 4.236474 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736252 3.770822 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933520 40 H 5.150480 5.082988 3.426069 5.634574 6.461603 41 H 5.618418 5.715290 3.426151 5.379807 7.019850 42 H 5.078495 2.872597 3.902539 6.380364 5.604074 43 H 4.946264 5.440428 7.184148 5.796171 3.496988 44 H 6.482182 4.455503 5.010323 7.272176 6.979243 45 H 6.352375 6.866886 8.598702 6.902078 4.858293 46 H 4.551361 5.175782 6.187534 4.603120 3.701593 47 H 8.295140 8.713907 10.414653 8.643546 6.871712 48 H 7.033055 7.476974 8.553843 6.964482 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631430 6.808189 0.000000 19 C 1.384398 2.782244 7.990190 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718771 4.289149 6.805329 4.477668 4.968740 22 C 6.647587 7.285147 1.372732 7.999156 8.549681 23 C 2.367948 2.385952 8.638690 1.386738 1.385789 24 C 7.903132 7.785803 1.469627 9.254274 9.154415 25 C 4.860633 4.329580 7.236787 5.528377 5.054227 26 C 9.117123 9.144843 2.510091 10.482226 10.509843 27 C 8.096669 7.560318 2.478797 9.398651 8.932497 28 C 10.309852 10.136086 3.778534 11.667604 11.514241 29 C 9.415968 8.726883 3.758259 10.700794 10.088630 30 C 10.449945 9.954944 4.270776 11.773051 11.329250 31 C 11.794324 11.171402 5.699850 13.102930 12.535938 32 H 2.737397 3.839851 4.307184 3.962919 4.804894 33 H 4.134195 4.488567 3.601262 5.466091 5.744530 34 H 2.891741 4.130850 4.753272 4.170995 5.125715 35 H 4.567329 3.837766 4.079396 5.587900 4.993002 36 H 3.379386 2.987601 5.339377 4.159427 3.834426 37 H 4.550624 4.618769 4.296378 5.510377 5.565371 38 H 4.019971 2.912289 4.911662 5.076964 4.231232 39 H 3.349931 1.084243 6.597691 3.866395 2.150147 40 H 2.152639 3.865559 8.641966 1.083364 3.409746 41 H 3.840968 2.165672 8.912691 3.399011 1.084077 42 H 3.642317 4.776939 7.076964 4.328113 5.335280 43 H 7.565514 8.324497 2.218383 8.906210 9.575591 44 H 5.748813 4.880641 7.944473 6.311232 5.510755 45 H 9.243481 9.539271 2.743506 10.610728 10.878084 46 H 7.329173 6.596433 2.663010 8.586580 7.957592 47 H 11.243774 11.168057 4.655574 12.610182 12.544843 48 H 9.753687 8.807069 4.626348 10.983853 10.135802 21 22 23 24 25 21 C 0.000000 22 C 6.858904 0.000000 23 C 5.029449 8.838364 0.000000 24 C 7.792707 2.538749 9.790580 0.000000 25 C 2.086392 7.652496 5.590148 7.922796 0.000000 26 C 8.851480 3.030382 11.093133 1.402083 9.054762 27 C 7.932839 3.772500 9.743932 1.401797 7.706238 28 C 9.882294 4.412785 12.194788 2.423614 9.871164 29 C 9.065804 4.954893 10.976524 2.423714 8.645771 30 C 9.984415 5.218406 12.147795 2.801384 9.689618 31 C 11.207944 6.623962 13.417133 4.230478 10.762076 32 H 4.929250 4.214137 4.829347 5.685352 6.023688 33 H 3.208717 3.810414 6.127884 4.617433 3.868192 34 H 2.646815 4.573973 5.115603 6.012503 4.133025 35 H 6.381465 4.856452 5.739525 4.877828 6.504311 36 H 6.127302 5.779527 4.326223 6.384544 6.556115 37 H 6.989257 4.637763 5.936940 5.353148 7.576929 38 H 3.679767 5.651080 5.130345 5.594551 3.147516 39 H 4.684809 7.266108 3.374203 7.405886 4.285861 40 H 4.982226 8.499909 2.161475 9.969973 6.270091 41 H 5.760720 9.423303 2.143365 9.828749 5.529075 42 H 1.081261 6.923723 5.118588 8.181038 3.146171 43 H 7.594845 1.080574 9.809187 2.948014 8.457029 44 H 3.131719 8.474572 6.179275 8.489518 1.081295 45 H 9.020152 2.735101 11.339437 2.163380 9.450507 46 H 7.311602 4.032209 8.834470 2.144710 6.977965 47 H 10.745454 5.075567 13.187406 3.407526 10.794291 48 H 9.379995 5.896472 11.127646 3.407679 8.730771 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806680 6.132901 8.072653 7.511247 8.386434 33 H 5.708264 4.907784 6.802919 6.144460 6.995956 34 H 7.046349 6.460884 8.261852 7.767157 8.585683 35 H 6.210595 4.666858 7.148839 5.851383 7.000133 36 H 7.675813 6.348596 8.731774 7.586135 8.698037 37 H 6.506451 5.547135 7.602815 6.796260 7.734584 38 H 6.923530 5.234029 7.772250 6.307260 7.508888 39 H 8.794299 7.001028 9.677534 8.075058 9.362678 40 H 11.139096 10.223020 12.373532 11.552605 12.568870 41 H 11.209043 9.477011 12.140736 10.555269 11.848426 42 H 9.171626 8.483570 10.283687 9.673227 10.517209 43 H 2.924594 4.318394 4.259794 5.319259 5.300341 44 H 9.620331 8.122400 10.324565 8.939385 10.016437 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311726 3.267958 0.000000 34 H 9.946167 2.606809 1.780840 0.000000 35 H 8.241624 3.058889 4.236010 4.729364 0.000000 36 H 9.976009 2.501621 4.708848 4.530437 1.776864 37 H 9.043384 2.479588 4.850442 4.872738 1.774776 38 H 8.674168 4.031669 2.578970 3.457737 3.465979 39 H 10.510399 4.294653 4.522940 4.587785 3.518080 40 H 13.925521 4.492718 6.144089 4.650082 6.463199 41 H 12.992156 5.782404 6.599055 6.127679 5.550940 42 H 11.787541 4.886531 3.596467 2.547342 6.813419 43 H 6.635376 5.148400 4.650942 5.354867 5.913589 44 H 10.991179 6.956143 4.760829 5.185097 7.101444 45 H 4.581250 6.840236 5.913428 7.066161 6.677314 46 H 4.599562 5.560269 4.419306 5.953931 3.807309 47 H 2.671930 8.952783 7.692717 9.102625 8.169164 48 H 2.674016 8.039521 6.635888 8.292900 6.068398 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971419 4.806463 0.000000 39 H 3.124501 4.674995 2.428616 0.000000 40 H 4.971074 6.163840 6.053537 4.949664 0.000000 41 H 4.496163 6.265518 4.783757 2.503055 4.297202 42 H 6.390811 7.161697 4.508391 5.347539 4.611211 43 H 6.816815 5.600651 6.644493 8.326984 9.338628 44 H 7.239405 8.323883 3.672628 4.672842 7.087208 45 H 7.988915 6.719560 7.451182 9.300766 11.178518 46 H 5.513826 4.932324 4.323111 5.981065 9.463467 47 H 9.719152 8.517690 8.802952 10.735897 13.278241 48 H 7.830182 7.208861 6.394284 8.049128 11.893674 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468446 7.587731 0.000000 44 H 5.796654 4.162824 9.281036 0.000000 45 H 11.648572 9.217336 2.265000 10.098770 0.000000 46 H 8.456096 7.926586 4.785230 7.369522 4.294129 47 H 13.192793 11.099753 4.712143 11.254604 2.455969 48 H 10.498179 10.077524 6.340726 8.904376 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8185107383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2310 1077. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 -0.000001252 -0.000000873 2 9 0.000000138 -0.000001096 -0.000000319 3 9 -0.000000011 0.000000296 -0.000000160 4 8 -0.000000087 0.000000579 0.000000181 5 7 -0.000000136 -0.000000519 0.000001216 6 7 0.000000091 -0.000000037 -0.000000526 7 7 -0.000000132 0.000000121 0.000001454 8 7 -0.000000152 -0.000000584 0.000002090 9 7 -0.000000125 0.000001337 0.000000121 10 6 0.000000035 -0.000000050 0.000000052 11 6 0.000000102 -0.000000160 -0.000000687 12 6 0.000000008 -0.000000599 0.000000489 13 6 -0.000000006 0.000000073 -0.000000071 14 6 0.000000113 0.000000418 -0.000001198 15 6 0.000000126 -0.000000428 -0.000000654 16 6 0.000000036 -0.000000485 -0.000000144 17 6 -0.000000087 0.000000670 0.000000054 18 6 0.000000069 -0.000000390 -0.000000591 19 6 0.000000057 -0.000000407 -0.000000258 20 6 -0.000000113 0.000000758 0.000000061 21 6 -0.000000092 -0.000000848 0.000001504 22 6 0.000000206 -0.000001062 -0.000000712 23 6 0.000000035 0.000000237 -0.000000147 24 6 0.000000065 -0.000000023 -0.000000426 25 6 -0.000000278 0.000000005 0.000002065 26 6 0.000000134 -0.000000330 -0.000000513 27 6 -0.000000028 0.000000651 -0.000000233 28 6 0.000000029 0.000000018 -0.000000408 29 6 -0.000000014 0.000000994 -0.000000008 30 6 -0.000000015 0.000000701 -0.000000166 31 6 -0.000000236 0.000000990 0.000000069 32 1 0.000000158 -0.000000625 -0.000000877 33 1 -0.000000017 -0.000000591 0.000000582 34 1 0.000000059 -0.000001101 0.000000341 35 1 0.000000034 0.000000834 -0.000000991 36 1 0.000000074 0.000000582 -0.000001210 37 1 0.000000164 0.000000279 -0.000001675 38 1 -0.000000122 0.000000615 0.000000702 39 1 -0.000000115 0.000001096 0.000000209 40 1 0.000000129 -0.000000837 -0.000000369 41 1 -0.000000132 0.000001253 0.000000140 42 1 -0.000000040 -0.000001346 0.000001345 43 1 0.000000234 -0.000001426 -0.000000777 44 1 -0.000000313 0.000000394 0.000002431 45 1 0.000000155 -0.000000867 -0.000000675 46 1 -0.000000066 0.000000888 -0.000000137 47 1 0.000000058 -0.000000243 -0.000000428 48 1 -0.000000169 0.000001516 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000020 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= -9.09D-13 DEPred=-1.42D-11 R= 6.39D-02 Trust test= 6.39D-02 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00232 0.00286 0.00319 0.00531 Eigenvalues --- 0.00663 0.00983 0.01261 0.01441 0.01502 Eigenvalues --- 0.01803 0.01892 0.02001 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02175 0.02176 0.02182 Eigenvalues --- 0.02187 0.02210 0.02212 0.02222 0.02240 Eigenvalues --- 0.02249 0.02269 0.02278 0.02307 0.02444 Eigenvalues --- 0.02460 0.02518 0.02903 0.03452 0.03905 Eigenvalues --- 0.04853 0.04903 0.05523 0.05565 0.05631 Eigenvalues --- 0.05707 0.05863 0.06111 0.06559 0.06612 Eigenvalues --- 0.07406 0.08142 0.08372 0.09269 0.13036 Eigenvalues --- 0.14401 0.15099 0.15574 0.15966 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16040 0.16080 0.16187 0.16832 0.17410 Eigenvalues --- 0.18380 0.19055 0.20053 0.21860 0.22084 Eigenvalues --- 0.22520 0.22740 0.23211 0.23812 0.24049 Eigenvalues --- 0.24466 0.24694 0.24775 0.24917 0.25006 Eigenvalues --- 0.25104 0.25568 0.25849 0.26561 0.26877 Eigenvalues --- 0.27664 0.28902 0.29383 0.30961 0.31366 Eigenvalues --- 0.32105 0.33082 0.33643 0.34442 0.34506 Eigenvalues --- 0.34534 0.34538 0.34785 0.35071 0.35243 Eigenvalues --- 0.35405 0.35414 0.35417 0.35491 0.35554 Eigenvalues --- 0.35559 0.35628 0.35818 0.35900 0.36032 Eigenvalues --- 0.36268 0.40859 0.41732 0.42437 0.42725 Eigenvalues --- 0.42995 0.44126 0.44982 0.45594 0.46360 Eigenvalues --- 0.46602 0.46790 0.47545 0.47646 0.47707 Eigenvalues --- 0.48900 0.49012 0.49692 0.51402 0.52280 Eigenvalues --- 0.53532 0.53873 0.55895 0.56781 0.60817 Eigenvalues --- 0.64339 0.66149 1.26411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.70964512D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32506609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 -0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 -0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 -0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 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0.00000 2.10819 A59 2.25243 -0.00000 0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 -0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 0.00000 0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 -0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A71 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 -0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 0.00000 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-0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.009959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741949 -1.722666 2.571861 2 9 0 -3.563212 -1.079028 1.751154 3 9 0 -7.003422 -1.085906 -1.415164 4 8 0 -0.861048 0.261814 -1.267194 5 7 0 -2.107417 2.032402 0.712550 6 7 0 1.542996 -1.031352 0.240432 7 7 0 -1.803208 2.730186 -0.401227 8 7 0 -3.486647 3.731694 0.713663 9 7 0 8.625019 0.979097 -1.666836 10 6 0 -1.548491 -0.219671 -0.143562 11 6 0 -0.888590 -1.574667 0.260131 12 6 0 -1.410699 0.799488 1.010317 13 6 0 -3.027495 -0.455816 -0.472250 14 6 0 -0.801808 -2.523289 -0.936533 15 6 0 0.472856 -1.397996 0.874659 16 6 0 -3.961874 -0.871109 0.476151 17 6 0 -3.506023 -0.266423 -1.770075 18 6 0 2.642429 -0.977844 1.065742 19 6 0 -5.299028 -1.089460 0.191717 20 6 0 -4.839472 -0.473304 -2.106980 21 6 0 -3.113890 2.640294 1.359465 22 6 0 2.393892 -1.320053 2.371696 23 6 0 -5.716082 -0.881636 -1.114391 24 6 0 3.935411 -0.568209 0.499881 25 6 0 -2.660000 3.737379 -0.356176 26 6 0 5.118501 -0.610076 1.251134 27 6 0 3.993887 -0.121217 -0.827452 28 6 0 6.324520 -0.212834 0.699302 29 6 0 5.195569 0.277647 -1.389807 30 6 0 6.370475 0.235316 -0.628198 31 6 0 7.613576 0.645435 -1.201622 32 1 0 -1.537100 -2.017812 1.022850 33 1 0 -0.349854 1.024247 1.148831 34 1 0 -1.820090 0.405598 1.940709 35 1 0 -0.139139 -2.106847 -1.696447 36 1 0 -1.790170 -2.680226 -1.376165 37 1 0 -0.406789 -3.491971 -0.619587 38 1 0 -1.040626 1.219522 -1.328221 39 1 0 -2.795523 0.044818 -2.527637 40 1 0 -5.988120 -1.409996 0.963783 41 1 0 -5.199833 -0.323443 -3.118367 42 1 0 -3.530528 2.262037 2.282752 43 1 0 3.076463 -1.352370 3.208770 44 1 0 -2.679222 4.499903 -1.122587 45 1 0 5.104015 -0.963592 2.277026 46 1 0 3.078090 -0.091456 -1.407340 47 1 0 7.235380 -0.249785 1.287305 48 1 0 5.231969 0.623990 -2.417288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734564 4.675539 0.000000 4 O 4.609350 4.267315 6.290230 0.000000 5 N 5.067194 3.588738 6.182384 2.933906 0.000000 6 N 2.560303 5.325215 8.705472 3.118437 4.789050 7 N 5.928319 4.715980 6.529383 2.780364 1.349053 8 N 7.147304 4.921921 6.333157 4.780966 2.188577 9 N 9.349271 12.824644 15.766285 9.521537 11.043374 10 C 3.857283 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102000 6.358983 2.388754 3.834211 12 C 3.665183 2.951436 6.380926 2.403802 1.447121 13 C 5.008016 2.370424 4.134501 2.416696 2.905430 14 C 3.915739 4.115204 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020232 4.295546 16 C 5.219492 1.351960 3.588067 3.733348 3.453299 17 C 6.246464 3.614229 3.609614 2.743686 3.661164 18 C 2.536726 6.244198 9.960372 4.387904 5.634480 19 C 6.523759 2.333454 2.342443 4.863129 4.494849 20 C 7.389500 4.108642 2.352991 4.132009 4.657514 21 C 5.947505 3.766785 6.059009 4.199024 1.342021 22 C 1.712040 5.994185 10.134330 5.132102 5.852650 23 C 7.483445 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619447 11.117260 5.178563 6.582110 25 C 7.068150 5.334268 6.576537 4.018175 2.086736 26 C 4.704933 8.708736 12.420812 6.546540 7.712759 27 C 4.969414 8.042161 11.055172 4.889834 6.650984 28 C 6.078748 9.981179 13.522842 7.464904 8.725757 29 C 6.287353 9.403321 12.274987 6.057879 7.799531 30 C 6.764199 10.298881 13.462023 7.259749 8.769366 31 C 8.189404 11.688167 14.720726 8.483556 10.004271 32 H 2.771391 2.348802 6.057478 3.301219 4.101925 33 H 3.280637 3.887445 7.436180 2.584531 2.072618 34 H 3.389970 2.297503 6.352433 3.351280 2.058501 35 H 4.375199 4.966552 6.945489 2.513159 5.177912 36 H 4.787010 3.935433 5.451731 3.087190 5.164518 37 H 3.825622 4.626631 7.066658 3.836229 5.931730 38 H 5.200450 4.596664 6.393550 0.976308 2.442040 39 H 6.453107 4.490037 4.496949 2.319050 3.863003 40 H 6.926579 2.570928 2.606772 5.836015 5.193561 41 H 8.345136 5.192463 2.595223 4.753359 5.457927 42 H 5.849402 3.383250 6.078181 4.871256 2.131552 43 H 2.448005 6.803282 11.093054 6.176070 6.675358 44 H 8.004606 6.337531 7.070047 4.613899 3.127819 45 H 4.437425 8.683933 12.658486 7.045928 7.964190 46 H 4.894124 7.420127 10.130443 3.957430 5.991176 47 H 6.781159 10.840314 14.517091 8.505255 9.634655 48 H 7.110464 9.880860 12.394870 6.211179 8.102228 6 7 8 9 10 6 N 0.000000 7 N 5.075232 0.000000 8 N 6.943189 2.253878 0.000000 9 N 7.604908 10.649695 12.646581 0.000000 10 C 3.219250 2.972024 4.483812 10.356529 0.000000 11 C 2.491624 4.450357 5.925627 10.037115 1.560273 12 C 3.559356 2.423657 3.604913 10.388216 1.545674 13 C 4.661389 3.413873 4.376352 11.801148 1.533380 14 C 3.018150 5.374789 7.004022 10.082912 2.548136 15 C 1.296870 4.883670 6.482075 8.863832 2.551679 16 C 5.512244 4.289400 4.633363 12.901377 2.575429 17 C 5.488155 3.708502 4.706833 12.195251 2.545518 18 C 1.375774 5.972033 7.737525 6.862068 4.427308 19 C 6.842444 5.211720 5.176938 14.199021 3.864644 20 C 6.823318 4.731896 5.241009 13.549749 3.840560 21 C 6.034883 2.196816 1.321802 12.236015 3.590120 22 C 2.312933 6.458265 7.927797 7.773209 4.804139 23 C 7.385944 5.372564 5.440127 14.471858 4.330072 24 C 2.450605 6.680056 8.580315 5.392702 5.532511 25 C 6.384506 1.323087 1.352011 11.690920 4.115690 26 C 3.739416 7.861152 9.653415 4.830702 6.822490 27 C 2.824108 6.474448 8.554434 4.833491 5.585279 28 C 4.872731 8.713926 10.574427 3.508789 7.918003 29 C 4.208616 7.481653 9.577887 3.511396 6.876249 30 C 5.065917 8.548976 10.544577 2.591321 7.946817 31 C 6.460888 9.677947 11.679395 1.162226 9.263443 32 H 3.327503 4.964101 6.078910 10.930898 2.143353 33 H 2.938292 2.724911 4.166426 9.406294 2.157392 34 H 4.033127 3.299797 3.917394 11.065422 2.192923 35 H 2.781685 5.276704 7.148637 9.291630 2.821198 36 H 4.054894 5.497566 6.954002 11.043156 2.762617 37 H 3.255141 6.380666 7.965201 10.132163 3.498290 38 H 3.768582 1.929496 4.057501 9.674562 1.931999 39 H 5.257670 3.566162 4.957493 11.490980 2.703490 40 H 7.575244 6.042999 5.723365 15.039007 4.727938 41 H 7.566268 5.314561 5.836403 13.961736 4.710895 42 H 6.384210 3.225917 2.150315 12.845330 3.996792 43 H 3.356427 7.315089 8.668776 7.745563 5.823344 44 H 7.090821 2.102299 2.147998 11.852348 4.950901 45 H 4.102824 8.278090 9.914096 5.632544 7.118181 46 H 2.440302 5.727216 7.887389 5.655249 4.797794 47 H 5.840379 9.665788 11.451773 3.488294 8.899701 48 H 4.838611 7.615398 9.771129 3.493145 7.201127 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561488 3.641034 1.396141 3.619533 4.909842 18 C 3.670600 4.426040 5.897963 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853226 5.820330 20 C 4.735576 4.805624 2.440473 4.677084 6.161660 21 C 4.891461 2.532061 3.598408 6.105729 5.422875 22 C 3.911295 4.562973 6.182748 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184279 6.521188 24 C 4.933703 5.541844 7.031339 5.322299 3.580264 25 C 5.633433 3.472645 4.210868 6.556345 6.140180 26 C 6.164225 6.683960 8.327731 6.595175 4.727005 27 C 5.209025 5.782269 7.038318 5.364750 4.114001 28 C 7.353668 7.807378 9.428243 7.668032 5.973051 29 C 6.570416 7.048099 8.306544 6.634699 5.499055 30 C 7.533870 7.971806 9.424639 7.690684 6.301444 31 C 8.907997 9.292683 10.722739 8.996098 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832355 4.230106 3.105964 35 H 2.161733 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404608 2.736255 3.770821 3.740950 39 H 3.745768 3.873549 2.128160 3.619626 4.933521 40 H 5.150480 5.082988 3.426069 5.634577 6.461602 41 H 5.618418 5.715290 3.426151 5.379810 7.019851 42 H 5.078497 2.872598 3.902538 6.380365 5.604074 43 H 4.946265 5.440433 7.184150 5.796169 3.496988 44 H 6.482182 4.455503 5.010328 7.272176 6.979241 45 H 6.352369 6.866914 8.598710 6.902055 4.858289 46 H 4.551366 5.175720 6.187513 4.603160 3.701596 47 H 8.295137 8.713919 10.414658 8.643534 6.871710 48 H 7.033059 7.476919 8.553824 6.964515 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808189 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289148 6.805322 4.477670 4.968739 22 C 6.647587 7.285149 1.372732 7.999156 8.549683 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903128 7.785802 1.469627 9.254271 9.154414 25 C 4.860639 4.329584 7.236777 5.528384 5.054233 26 C 9.117124 9.144847 2.510091 10.482227 10.509846 27 C 8.096657 7.560309 2.478797 9.398641 8.932490 28 C 10.309851 10.136088 3.778534 11.667604 11.514243 29 C 9.415955 8.726874 3.758258 10.700783 10.088624 30 C 10.449938 9.954941 4.270775 11.773045 11.329248 31 C 11.794316 11.171397 5.699849 13.102923 12.535935 32 H 2.737396 3.839851 4.307184 3.962918 4.804893 33 H 4.134194 4.488568 3.601255 5.466090 5.744531 34 H 2.891739 4.130848 4.753268 4.170993 5.125712 35 H 4.567333 3.837771 4.079395 5.587905 4.993008 36 H 3.379390 2.987601 5.339377 4.159432 3.834428 37 H 4.550625 4.618769 4.296382 5.510378 5.565372 38 H 4.019973 2.912293 4.911657 5.076967 4.231236 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642317 4.776936 7.076959 4.328111 5.335276 43 H 7.565515 8.324500 2.218383 8.906210 9.575593 44 H 5.748820 4.880646 7.944462 6.311241 5.510763 45 H 9.243487 9.539278 2.743504 10.610733 10.878089 46 H 7.329154 6.596418 2.663010 8.586565 7.957581 47 H 11.243777 11.168062 4.655573 12.610184 12.544847 48 H 9.753670 8.807056 4.626348 10.983839 10.135792 21 22 23 24 25 21 C 0.000000 22 C 6.858909 0.000000 23 C 5.029449 8.838365 0.000000 24 C 7.792690 2.538748 9.790578 0.000000 25 C 2.086392 7.652499 5.590155 7.922775 0.000000 26 C 8.851492 3.030383 11.093135 1.402083 9.054772 27 C 7.932783 3.772498 9.743924 1.401797 7.706171 28 C 9.882295 4.412785 12.194789 2.423614 9.871161 29 C 9.065744 4.954891 10.976517 2.423714 8.645699 30 C 9.984383 5.218405 12.147791 2.801384 9.689578 31 C 11.207906 6.623960 13.417129 4.230478 10.762029 32 H 4.929253 4.214137 4.829346 5.685352 6.023690 33 H 3.208718 3.810419 6.127884 4.617418 3.868191 34 H 2.646816 4.573977 5.115600 6.012493 4.133025 35 H 6.381465 4.856447 5.739531 4.877830 6.504310 36 H 6.127303 5.779525 4.326226 6.384547 6.556115 37 H 6.989257 4.637760 5.936941 5.353158 7.576929 38 H 3.679765 5.651084 5.130348 5.594541 3.147515 39 H 4.684807 7.266111 3.374203 7.405885 4.285863 40 H 4.982229 8.499908 2.161475 9.969969 6.270099 41 H 5.760718 9.423305 2.143365 9.828749 5.529080 42 H 1.081261 6.923730 5.118584 8.181025 3.146171 43 H 7.594851 1.080574 9.809187 2.948013 8.457032 44 H 3.131719 8.474574 6.179284 8.489495 1.081295 45 H 9.020193 2.735104 11.339441 2.163379 9.450546 46 H 7.311518 4.032207 8.834459 2.144710 6.977865 47 H 10.745472 5.075568 13.187409 3.407525 10.794307 48 H 9.379910 5.896470 11.127636 3.407679 8.730668 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806678 6.132904 8.072652 7.511251 8.386435 33 H 5.708274 4.907736 6.802920 6.144414 6.995932 34 H 7.046357 6.460849 8.261854 7.767122 8.585664 35 H 6.210583 4.666882 7.148832 5.851406 7.000140 36 H 7.675804 6.348616 8.731769 7.586155 8.698044 37 H 6.506439 5.547174 7.602811 6.796299 7.734601 38 H 6.923536 5.233992 7.772251 6.307223 7.508869 39 H 8.794303 7.001020 9.677536 8.075049 9.362675 40 H 11.139097 10.223010 12.373531 11.552594 12.568863 41 H 11.209046 9.477007 12.140739 10.555265 11.848425 42 H 9.171640 8.483519 10.283690 9.673173 10.517181 43 H 2.924596 4.318390 4.259794 5.319255 5.300338 44 H 9.620339 8.122330 10.324561 8.939307 10.016394 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311700 3.267958 0.000000 34 H 9.946146 2.606811 1.780840 0.000000 35 H 8.241633 3.058889 4.236008 4.729364 0.000000 36 H 9.976018 2.501622 4.708847 4.530437 1.776864 37 H 9.043404 2.479587 4.850441 4.872738 1.774776 38 H 8.674147 4.031669 2.578969 3.457736 3.465978 39 H 10.510395 4.294652 4.522941 4.587783 3.518084 40 H 13.925513 4.492717 6.144088 4.650080 6.463204 41 H 12.992155 5.782403 6.599056 6.127676 5.550947 42 H 11.787507 4.886534 3.596469 2.547344 6.813420 43 H 6.635373 5.148400 4.650947 5.354872 5.913585 44 H 10.991127 6.956145 4.760827 5.185097 7.101443 45 H 4.581251 6.840230 5.913461 7.066188 6.677289 46 H 4.599561 5.560275 4.419231 5.953878 3.807355 47 H 2.671930 8.952780 7.692732 9.102637 8.169149 48 H 2.674015 8.039526 6.635825 8.292851 6.068434 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971416 4.806462 0.000000 39 H 3.124498 4.674995 2.428619 0.000000 40 H 4.971079 6.163841 6.053539 4.949664 0.000000 41 H 4.496164 6.265520 4.783760 2.503055 4.297202 42 H 6.390812 7.161699 4.508389 5.347535 4.611210 43 H 6.816814 5.600648 6.644497 8.326987 9.338627 44 H 7.239404 8.323882 3.672626 4.672845 7.087217 45 H 7.988894 6.719526 7.451202 9.300773 11.178522 46 H 5.513861 4.932387 4.323049 5.981050 9.463453 47 H 9.719140 8.517674 8.802961 10.735902 13.278242 48 H 7.830212 7.208915 6.394230 8.049115 11.893660 41 42 43 44 45 41 H 0.000000 42 H 6.216379 0.000000 43 H 10.468449 7.587739 0.000000 44 H 5.796662 4.162823 9.281038 0.000000 45 H 11.648577 9.217378 2.265008 10.098809 0.000000 46 H 8.456089 7.926509 4.785225 7.369417 4.294129 47 H 13.192797 11.099773 4.712145 11.254620 2.455970 48 H 10.498173 10.077447 6.340720 8.904264 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757830 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8189021821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3489 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1305 821. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000258 -0.000001268 -0.000000851 2 9 0.000000157 -0.000001085 -0.000000299 3 9 0.000000009 0.000000302 -0.000000162 4 8 -0.000000057 0.000000552 0.000000287 5 7 -0.000000053 -0.000000434 0.000001149 6 7 0.000000056 -0.000000004 -0.000000526 7 7 -0.000000237 0.000000064 0.000001516 8 7 -0.000000189 -0.000000615 0.000002076 9 7 -0.000000133 0.000001318 0.000000126 10 6 -0.000000031 -0.000000016 -0.000000039 11 6 0.000000125 -0.000000175 -0.000000740 12 6 0.000000013 -0.000000623 0.000000536 13 6 0.000000056 0.000000045 0.000000018 14 6 0.000000089 0.000000439 -0.000001154 15 6 0.000000054 -0.000000444 -0.000000680 16 6 0.000000077 -0.000000472 -0.000000257 17 6 -0.000000089 0.000000687 0.000000077 18 6 0.000000229 -0.000000410 -0.000000553 19 6 0.000000035 -0.000000414 -0.000000282 20 6 -0.000000057 0.000000774 0.000000030 21 6 -0.000000137 -0.000000820 0.000001504 22 6 0.000000148 -0.000001012 -0.000000781 23 6 -0.000000031 0.000000198 -0.000000069 24 6 -0.000000003 -0.000000037 -0.000000421 25 6 -0.000000206 0.000000054 0.000002057 26 6 0.000000017 -0.000000338 -0.000000520 27 6 -0.000000035 0.000000609 -0.000000107 28 6 0.000000067 0.000000046 -0.000000372 29 6 -0.000000117 0.000000980 -0.000000114 30 6 -0.000000079 0.000000647 -0.000000084 31 6 -0.000000023 0.000001073 -0.000000024 32 1 0.000000157 -0.000000598 -0.000000890 33 1 -0.000000005 -0.000000619 0.000000570 34 1 0.000000064 -0.000001065 0.000000342 35 1 0.000000031 0.000000827 -0.000001003 36 1 0.000000075 0.000000566 -0.000001222 37 1 0.000000180 0.000000261 -0.000001688 38 1 -0.000000177 0.000000602 0.000000712 39 1 -0.000000138 0.000001104 0.000000186 40 1 0.000000124 -0.000000834 -0.000000380 41 1 -0.000000123 0.000001255 0.000000137 42 1 -0.000000007 -0.000001380 0.000001365 43 1 0.000000215 -0.000001443 -0.000000762 44 1 -0.000000323 0.000000404 0.000002425 45 1 0.000000166 -0.000000834 -0.000000660 46 1 -0.000000074 0.000000862 -0.000000164 47 1 0.000000069 -0.000000221 -0.000000415 48 1 -0.000000143 0.000001495 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000668 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 0.000000027 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= 4.55D-12 DEPred=-7.01D-12 R=-6.49D-01 Trust test=-6.49D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00134 0.00219 0.00297 0.00324 0.00531 Eigenvalues --- 0.00658 0.00984 0.01263 0.01434 0.01500 Eigenvalues --- 0.01802 0.01891 0.02008 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02175 0.02175 0.02183 Eigenvalues --- 0.02189 0.02210 0.02213 0.02224 0.02240 Eigenvalues --- 0.02249 0.02269 0.02278 0.02307 0.02444 Eigenvalues --- 0.02459 0.02518 0.02904 0.03458 0.03909 Eigenvalues --- 0.04856 0.04904 0.05530 0.05570 0.05633 Eigenvalues --- 0.05707 0.05855 0.06115 0.06562 0.06614 Eigenvalues --- 0.07387 0.08174 0.08374 0.09270 0.13013 Eigenvalues --- 0.14433 0.15031 0.15564 0.15966 0.15982 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16040 0.16079 0.16187 0.16845 0.17415 Eigenvalues --- 0.18320 0.19072 0.19997 0.21818 0.22081 Eigenvalues --- 0.22516 0.22743 0.23213 0.23810 0.24070 Eigenvalues --- 0.24438 0.24695 0.24778 0.24915 0.25010 Eigenvalues --- 0.25109 0.25566 0.25850 0.26558 0.26934 Eigenvalues --- 0.27656 0.28918 0.29389 0.30961 0.31403 Eigenvalues --- 0.32107 0.33065 0.33669 0.34448 0.34512 Eigenvalues --- 0.34529 0.34539 0.34785 0.35111 0.35243 Eigenvalues --- 0.35405 0.35414 0.35424 0.35492 0.35554 Eigenvalues --- 0.35564 0.35628 0.35808 0.35902 0.36027 Eigenvalues --- 0.36277 0.40935 0.41750 0.42433 0.42622 Eigenvalues --- 0.43001 0.44079 0.44985 0.45599 0.46386 Eigenvalues --- 0.46650 0.46792 0.47560 0.47645 0.47716 Eigenvalues --- 0.48905 0.49048 0.49703 0.51394 0.52293 Eigenvalues --- 0.53521 0.53883 0.55889 0.56772 0.60831 Eigenvalues --- 0.64320 0.66114 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.76833747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33554695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 -0.00000 0.00000 -0.00000 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2.10819 A59 2.25243 0.00000 0.00000 0.00000 0.00000 2.25243 A60 2.06952 0.00000 0.00000 0.00000 0.00000 2.06952 A61 2.08599 -0.00000 0.00000 -0.00000 -0.00000 2.08599 A62 2.12767 -0.00000 0.00000 -0.00000 -0.00000 2.12767 A63 2.12675 0.00000 0.00000 0.00000 0.00000 2.12675 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07336 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A66 2.00389 -0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15671 0.00000 0.00000 -0.00000 -0.00000 2.15671 A69 2.10936 0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A71 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A72 2.10870 0.00000 0.00000 0.00000 0.00000 2.10870 A73 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A74 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A75 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.09054 -0.00000 0.00000 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-0.00000 -3.13587 D102 0.01417 -0.00000 0.00000 -0.00001 -0.00001 0.01416 D103 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D104 -3.12822 -0.00000 0.00000 -0.00001 -0.00001 -3.12822 D105 3.13674 0.00000 0.00000 0.00000 0.00000 3.13675 D106 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00284 D107 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D108 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D109 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D111 3.13084 -0.00000 0.00000 0.00001 0.00001 3.13085 D112 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D114 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.729363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722644 2.571858 2 9 0 -3.563215 -1.079049 1.751141 3 9 0 -7.003413 -1.085909 -1.415190 4 8 0 -0.861047 0.261843 -1.267180 5 7 0 -2.107434 2.032400 0.712580 6 7 0 1.543001 -1.031349 0.240426 7 7 0 -1.803230 2.730198 -0.401189 8 7 0 -3.486679 3.731679 0.713710 9 7 0 8.625038 0.979035 -1.666858 10 6 0 -1.548492 -0.219659 -0.143557 11 6 0 -0.888586 -1.574658 0.260123 12 6 0 -1.410709 0.799486 1.010334 13 6 0 -3.027493 -0.455808 -0.472253 14 6 0 -0.801801 -2.523268 -0.936550 15 6 0 0.472859 -1.397987 0.874652 16 6 0 -3.961874 -0.871118 0.476138 17 6 0 -3.506018 -0.266402 -1.770078 18 6 0 2.642432 -0.977834 1.065739 19 6 0 -5.299025 -1.089473 0.191697 20 6 0 -4.839464 -0.473287 -2.106990 21 6 0 -3.113914 2.640275 1.359500 22 6 0 2.393891 -1.320032 2.371694 23 6 0 -5.716076 -0.881636 -1.114410 24 6 0 3.935417 -0.568208 0.499876 25 6 0 -2.660030 3.737383 -0.356127 26 6 0 5.118492 -0.609994 1.251157 27 6 0 3.993910 -0.121309 -0.827487 28 6 0 6.324515 -0.212768 0.699320 29 6 0 5.195596 0.277538 -1.389847 30 6 0 6.370487 0.235286 -0.628211 31 6 0 7.613593 0.645388 -1.201640 32 1 0 -1.537095 -2.017812 1.022838 33 1 0 -0.349865 1.024251 1.148852 34 1 0 -1.820098 0.405584 1.940722 35 1 0 -0.139138 -2.106814 -1.696463 36 1 0 -1.790163 -2.680210 -1.376180 37 1 0 -0.406772 -3.491950 -0.619615 38 1 0 -1.040634 1.219549 -1.328199 39 1 0 -2.795517 0.044852 -2.527634 40 1 0 -5.988119 -1.410021 0.963757 41 1 0 -5.199822 -0.323415 -3.118377 42 1 0 -3.530550 2.262003 2.282782 43 1 0 3.076459 -1.352350 3.208770 44 1 0 -2.679258 4.499916 -1.122530 45 1 0 5.103993 -0.963430 2.277076 46 1 0 3.078125 -0.091608 -1.407395 47 1 0 7.235363 -0.249655 1.287346 48 1 0 5.232010 0.623807 -2.417353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609338 4.267314 6.290231 0.000000 5 N 5.067173 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325221 8.705472 3.118440 4.789067 7 N 5.928300 4.715976 6.529378 2.780365 1.349052 8 N 7.147282 4.921913 6.333150 4.780966 2.188577 9 N 9.349273 12.824661 15.766287 9.521550 11.043426 10 C 3.857273 2.896125 5.667769 1.402481 2.473289 11 C 2.832783 3.102000 6.358982 2.388754 3.834211 12 C 3.665164 2.951436 6.380927 2.403801 1.447121 13 C 5.008010 2.370424 4.134501 2.416696 2.905429 14 C 3.915748 4.115199 6.383972 2.805293 5.017810 15 C 1.748805 4.142445 7.825306 3.020229 4.295548 16 C 5.219489 1.351960 3.588066 3.733348 3.453298 17 C 6.246459 3.614229 3.609614 2.743687 3.661163 18 C 2.536726 6.244204 9.960373 4.387901 5.634488 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389497 4.108641 2.352991 4.132009 4.657514 21 C 5.947482 3.766780 6.059006 4.199024 1.342021 22 C 1.712040 5.994186 10.134329 5.132091 5.852639 23 C 7.483443 3.589591 1.337697 4.990209 4.985157 24 C 3.977949 7.619455 11.117261 5.178565 6.582131 25 C 7.068129 5.334262 6.576529 4.018177 2.086736 26 C 4.704933 8.708734 12.420809 6.546526 7.712738 27 C 4.969415 8.042185 11.055178 4.889861 6.651065 28 C 6.078749 9.981181 13.522840 7.464896 8.725750 29 C 6.287354 9.403346 12.274993 6.057905 7.799615 30 C 6.764200 10.298895 13.462025 7.259757 8.769407 31 C 8.189406 11.688183 14.720729 8.483567 10.004319 32 H 2.771393 2.348800 6.057479 3.301219 4.101922 33 H 3.280615 3.887446 7.436181 2.584528 2.072618 34 H 3.389950 2.297506 6.352437 3.351280 2.058500 35 H 4.375210 4.966546 6.945476 2.513160 5.177912 36 H 4.787016 3.935425 5.451724 3.087201 5.164520 37 H 3.825637 4.626630 7.066657 3.836230 5.931731 38 H 5.200437 4.596662 6.393547 0.976308 2.442041 39 H 6.453101 4.490037 4.496948 2.319052 3.863003 40 H 6.926580 2.570928 2.606772 5.836015 5.193560 41 H 8.345132 5.192463 2.595223 4.753359 5.457926 42 H 5.849377 3.383244 6.078182 4.871254 2.131551 43 H 2.448004 6.803282 11.093053 6.176058 6.675346 44 H 8.004587 6.337525 7.070036 4.613901 3.127818 45 H 4.437426 8.683921 12.658480 7.045903 7.964127 46 H 4.894125 7.420161 10.130454 3.957481 5.991304 47 H 6.781159 10.840309 14.517085 8.505239 9.634624 48 H 7.110466 9.880893 12.394879 6.211220 8.102348 6 7 8 9 10 6 N 0.000000 7 N 5.075250 0.000000 8 N 6.943207 2.253878 0.000000 9 N 7.604907 10.649754 12.646653 0.000000 10 C 3.219256 2.972023 4.483810 10.356545 0.000000 11 C 2.491624 4.450358 5.925626 10.037114 1.560273 12 C 3.559370 2.423658 3.604913 10.388253 1.545674 13 C 4.661392 3.413869 4.376347 11.801158 1.533379 14 C 3.018144 5.374791 7.004021 10.082894 2.548137 15 C 1.296870 4.883673 6.482077 8.863833 2.551679 16 C 5.512248 4.289396 4.633357 12.901389 2.575429 17 C 5.488156 3.708498 4.706829 12.195256 2.545518 18 C 1.375774 5.972042 7.737535 6.862069 4.427310 19 C 6.842447 5.211716 5.176930 14.199031 3.864644 20 C 6.823317 4.731891 5.241004 13.549752 3.840559 21 C 6.034900 2.196816 1.321802 12.236076 3.590119 22 C 2.312932 6.458256 7.927787 7.773211 4.804133 23 C 7.385945 5.372559 5.440121 14.471863 4.330072 24 C 2.450605 6.680080 8.580342 5.392703 5.532517 25 C 6.384525 1.323087 1.352011 11.690991 4.115688 26 C 3.739419 7.861130 9.653391 4.830702 6.822482 27 C 2.824105 6.474539 8.554533 4.833492 5.585307 28 C 4.872733 8.713920 10.574422 3.508789 7.918000 29 C 4.208613 7.481748 9.577993 3.511396 6.876276 30 C 5.065917 8.549022 10.544632 2.591322 7.946830 31 C 6.460888 9.678001 11.679460 1.162226 9.263457 32 H 3.327502 4.964098 6.078905 10.930897 2.143352 33 H 2.938311 2.724913 4.166428 9.406336 2.157392 34 H 4.033140 3.299797 3.917392 11.065457 2.192925 35 H 2.781683 5.276706 7.148635 9.291616 2.821196 36 H 4.054891 5.497571 6.954001 11.043141 2.762621 37 H 3.255126 6.380668 7.965199 10.132128 3.498291 38 H 3.768593 1.929497 4.057503 9.674593 1.931998 39 H 5.257671 3.566158 4.957491 11.490983 2.703491 40 H 7.575247 6.042995 5.723357 15.039018 4.727937 41 H 7.566266 5.314555 5.836398 13.961734 4.710895 42 H 6.384223 3.225916 2.150316 12.845387 3.996789 43 H 3.356427 7.315078 8.668763 7.745568 5.823337 44 H 7.090840 2.102299 2.147998 11.852426 4.950900 45 H 4.102831 8.278027 9.914021 5.632543 7.118161 46 H 2.440293 5.727361 7.887539 5.655249 4.797840 47 H 5.840383 9.665756 11.451737 3.488294 8.899690 48 H 4.838607 7.615537 9.771283 3.493146 7.201166 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073056 0.000000 15 C 1.504125 2.897434 3.867081 2.484244 0.000000 16 C 3.160178 3.095921 1.394631 3.835538 4.483666 17 C 3.561487 3.641034 1.396141 3.619531 4.909841 18 C 3.670601 4.426046 5.897964 4.273203 2.218128 19 C 4.437573 4.399697 2.449942 4.853219 5.820331 20 C 4.735576 4.805625 2.440473 4.677080 6.161658 21 C 4.891460 2.532061 3.598405 6.105727 5.422876 22 C 3.911294 4.562963 6.182744 4.754440 2.436714 23 C 5.066978 5.086934 2.796814 5.184273 6.521188 24 C 4.933703 5.541860 7.031343 5.322293 3.580265 25 C 5.633432 3.472645 4.210864 6.556346 6.140182 26 C 6.164229 6.683943 8.327724 6.595191 4.727007 27 C 5.209020 5.782331 7.038337 5.364713 4.113999 28 C 7.353670 7.807373 9.428240 7.668041 5.973053 29 C 6.570411 7.048160 8.306562 6.634664 5.499053 30 C 7.533869 7.971836 9.424647 7.690670 6.301444 31 C 8.907996 9.292717 10.722749 8.996082 7.712097 32 H 1.094844 2.820159 2.626107 2.152985 2.108568 33 H 2.798997 1.093204 3.462405 4.139811 2.572799 34 H 2.759255 1.090128 2.832357 4.230107 3.105966 35 H 2.161734 4.170159 3.545011 1.090882 2.736350 36 H 2.170846 4.236475 2.701117 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093087 2.718688 38 H 3.217682 2.404609 2.736252 3.770824 3.740950 39 H 3.745769 3.873550 2.128160 3.619627 4.933520 40 H 5.150479 5.082989 3.426069 5.634570 6.461603 41 H 5.618418 5.715290 3.426151 5.379806 7.019850 42 H 5.078493 2.872596 3.902535 6.380360 5.604073 43 H 4.946264 5.440422 7.184146 5.796173 3.496988 44 H 6.482182 4.455503 5.010323 7.272177 6.979243 45 H 6.352378 6.866866 8.598695 6.902093 4.858296 46 H 4.551357 5.175818 6.187544 4.603095 3.701591 47 H 8.295142 8.713896 10.414649 8.643554 6.871713 48 H 7.033052 7.477005 8.553851 6.964462 6.129801 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631431 6.808188 0.000000 19 C 1.384398 2.782244 7.990191 0.000000 20 C 2.756989 1.390824 8.142454 2.423808 0.000000 21 C 3.718770 4.289146 6.805331 4.477666 4.968737 22 C 6.647586 7.285144 1.372732 7.999156 8.549679 23 C 2.367948 2.385953 8.638689 1.386738 1.385789 24 C 7.903133 7.785803 1.469627 9.254275 9.154414 25 C 4.860633 4.329579 7.236787 5.528377 5.054226 26 C 9.117121 9.144839 2.510092 10.482224 10.509840 27 C 8.096675 7.560321 2.478797 9.398655 8.932498 28 C 10.309851 10.136082 3.778534 11.667603 11.514238 29 C 9.415974 8.726885 3.758258 10.700798 10.088631 30 C 10.449948 9.954944 4.270776 11.773052 11.329249 31 C 11.794327 11.171402 5.699850 13.102932 12.535937 32 H 2.737396 3.839852 4.307185 3.962918 4.804895 33 H 4.134195 4.488567 3.601263 5.466091 5.744530 34 H 2.891743 4.130851 4.753274 4.170997 5.125716 35 H 4.567324 3.837761 4.079399 5.587894 4.992996 36 H 3.379382 2.987604 5.339377 4.159422 3.834427 37 H 4.550624 4.618770 4.296376 5.510377 5.565372 38 H 4.019970 2.912288 4.911660 5.076964 4.231231 39 H 3.349931 1.084243 6.597690 3.866395 2.150147 40 H 2.152639 3.865559 8.641967 1.083364 3.409746 41 H 3.840968 2.165672 8.912690 3.399011 1.084077 42 H 3.642314 4.776935 7.076966 4.328110 5.335276 43 H 7.565513 8.324494 2.218383 8.906209 9.575589 44 H 5.748813 4.880640 7.944473 6.311232 5.510754 45 H 9.243476 9.539266 2.743507 10.610725 10.878080 46 H 7.329182 6.596440 2.663009 8.586586 7.957595 47 H 11.243771 11.168052 4.655574 12.610179 12.544839 48 H 9.753696 8.807074 4.626348 10.983859 10.135804 21 22 23 24 25 21 C 0.000000 22 C 6.858899 0.000000 23 C 5.029447 8.838363 0.000000 24 C 7.792713 2.538749 9.790580 0.000000 25 C 2.086392 7.652489 5.590147 7.922801 0.000000 26 C 8.851469 3.030382 11.093131 1.402083 9.054748 27 C 7.932870 3.772501 9.743934 1.401797 7.706271 28 C 9.882289 4.412786 12.194786 2.423614 9.871156 29 C 9.065837 4.954894 10.976526 2.423714 8.645807 30 C 9.984430 5.218407 12.147794 2.801384 9.689632 31 C 11.207962 6.623963 13.417133 4.230479 10.762093 32 H 4.929247 4.214138 4.829348 5.685352 6.023687 33 H 3.208719 3.810407 6.127885 4.617438 3.868193 34 H 2.646814 4.573969 5.115604 6.012508 4.133024 35 H 6.381463 4.856456 5.739519 4.877829 6.504310 36 H 6.127302 5.779529 4.326220 6.384544 6.556118 37 H 6.989256 4.637766 5.936940 5.353142 7.576929 38 H 3.679766 5.651074 5.130345 5.594552 3.147516 39 H 4.684806 7.266105 3.374203 7.405885 4.285859 40 H 4.982225 8.499910 2.161475 9.969974 6.270091 41 H 5.760716 9.423301 2.143365 9.828747 5.529073 42 H 1.081261 6.923718 5.118584 8.181045 3.146171 43 H 7.594839 1.080574 9.809186 2.948015 8.457020 44 H 3.131719 8.474564 6.179275 8.489523 1.081295 45 H 9.020124 2.735100 11.339434 2.163380 9.450475 46 H 7.311651 4.032210 8.834475 2.144710 6.978020 47 H 10.745438 5.075567 13.187403 3.407526 10.794271 48 H 9.380043 5.896474 11.127650 3.407679 8.730825 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806682 6.132899 8.072655 7.511245 8.386434 33 H 5.708253 4.907811 6.802914 6.144486 6.995967 34 H 7.046342 6.460905 8.261849 7.767178 8.585692 35 H 6.210605 4.666845 7.148846 5.851371 7.000130 36 H 7.675820 6.348586 8.731779 7.586125 8.698034 37 H 6.506459 5.547111 7.602818 6.796236 7.734572 38 H 6.923521 5.234047 7.772244 6.307278 7.508893 39 H 8.794295 7.001031 9.677529 8.075060 9.362676 40 H 11.139096 10.223025 12.373531 11.552609 12.568872 41 H 11.209039 9.477011 12.140732 10.555268 11.848423 42 H 9.171616 8.483599 10.283683 9.673258 10.517224 43 H 2.924593 4.318397 4.259795 5.319262 5.300343 44 H 9.620316 8.122434 10.324556 8.939422 10.016452 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871947 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311739 3.267956 0.000000 34 H 9.946178 2.606808 1.780840 0.000000 35 H 8.241620 3.058889 4.236011 4.729365 0.000000 36 H 9.976005 2.501620 4.708850 4.530437 1.776864 37 H 9.043371 2.479589 4.850441 4.872739 1.774776 38 H 8.674175 4.031668 2.578969 3.457737 3.465979 39 H 10.510398 4.294655 4.522940 4.587786 3.518076 40 H 13.925523 4.492717 6.144090 4.650084 6.463193 41 H 12.992153 5.782405 6.599055 6.127679 5.550934 42 H 11.787559 4.886526 3.596468 2.547340 6.813415 43 H 6.635378 5.148400 4.650934 5.354862 5.913594 44 H 10.991197 6.956142 4.760829 5.185096 7.101443 45 H 4.581250 6.840240 5.913403 7.066143 6.677333 46 H 4.599562 5.560265 4.419350 5.953963 3.807282 47 H 2.671930 8.952785 7.692705 9.102616 8.169175 48 H 2.674016 8.039518 6.635925 8.292928 6.068378 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971424 4.806463 0.000000 39 H 3.124507 4.674998 2.428615 0.000000 40 H 4.971068 6.163839 6.053536 4.949664 0.000000 41 H 4.496165 6.265520 4.783756 2.503054 4.297202 42 H 6.390807 7.161694 4.508389 5.347535 4.611208 43 H 6.816817 5.600654 6.644487 8.326981 9.338628 44 H 7.239408 8.323883 3.672628 4.672839 7.087208 45 H 7.988930 6.719581 7.451164 9.300760 11.178515 46 H 5.513806 4.932284 4.323145 5.981072 9.463474 47 H 9.719161 8.517700 8.802941 10.735891 13.278239 48 H 7.830165 7.208827 6.394312 8.049133 11.893681 41 42 43 44 45 41 H 0.000000 42 H 6.216379 0.000000 43 H 10.468444 7.587725 0.000000 44 H 5.796652 4.162824 9.281026 0.000000 45 H 11.648568 9.217309 2.264996 10.098736 0.000000 46 H 8.456098 7.926630 4.785233 7.369579 4.294130 47 H 13.192788 11.099739 4.712143 11.254583 2.455968 48 H 10.498180 10.077569 6.340730 8.904434 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757834 0.0627615 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8184996107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3489 3064. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3080 377. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 -0.000001261 -0.000000965 2 9 0.000000081 -0.000001083 -0.000000437 3 9 -0.000000126 0.000000267 -0.000000172 4 8 -0.000000140 0.000000640 0.000000053 5 7 0.000000068 -0.000000500 0.000000837 6 7 0.000000118 -0.000000153 -0.000000305 7 7 -0.000000407 0.000000179 0.000001879 8 7 -0.000000234 -0.000000008 0.000001785 9 7 -0.000000221 0.000001324 0.000000171 10 6 0.000000203 -0.000000090 0.000000267 11 6 0.000000142 -0.000000155 -0.000000538 12 6 -0.000000057 -0.000000401 0.000000456 13 6 -0.000000091 0.000000109 -0.000000356 14 6 0.000000116 0.000000337 -0.000001246 15 6 0.000000307 -0.000000255 -0.000000690 16 6 0.000000059 -0.000000534 0.000000211 17 6 -0.000000069 0.000000674 0.000000038 18 6 -0.000000200 -0.000000311 -0.000000778 19 6 0.000000016 -0.000000399 -0.000000265 20 6 -0.000000238 0.000000718 0.000000116 21 6 0.000000267 -0.000001435 0.000001631 22 6 0.000000405 -0.000001093 -0.000000707 23 6 0.000000269 0.000000331 -0.000000290 24 6 0.000000042 -0.000000030 -0.000000478 25 6 -0.000000179 -0.000000223 0.000001934 26 6 0.000000185 -0.000000313 -0.000000543 27 6 -0.000000084 0.000000662 -0.000000255 28 6 -0.000000070 -0.000000122 -0.000000211 29 6 -0.000000198 0.000000991 0.000000032 30 6 -0.000000102 0.000000691 -0.000000184 31 6 0.000000102 0.000001100 -0.000000106 32 1 0.000000193 -0.000000661 -0.000000894 33 1 -0.000000107 -0.000000574 0.000000598 34 1 0.000000037 -0.000001174 0.000000348 35 1 0.000000047 0.000000853 -0.000000993 36 1 0.000000068 0.000000599 -0.000001218 37 1 0.000000128 0.000000299 -0.000001684 38 1 -0.000000064 0.000000565 0.000000693 39 1 -0.000000097 0.000001068 0.000000257 40 1 0.000000130 -0.000000851 -0.000000333 41 1 -0.000000124 0.000001248 0.000000161 42 1 -0.000000206 -0.000001306 0.000001543 43 1 0.000000282 -0.000001436 -0.000000750 44 1 -0.000000353 0.000000405 0.000002469 45 1 0.000000162 -0.000000910 -0.000000653 46 1 0.000000008 0.000000919 -0.000000101 47 1 0.000000117 -0.000000258 -0.000000412 48 1 -0.000000162 0.000001557 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002469 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000552 RMS 0.000000090 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 48 DE= -5.00D-12 DEPred=-1.73D-11 R= 2.89D-01 Trust test= 2.89D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00136 0.00259 0.00281 0.00312 0.00534 Eigenvalues --- 0.00677 0.00982 0.01262 0.01458 0.01505 Eigenvalues --- 0.01804 0.01891 0.01997 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02183 Eigenvalues --- 0.02189 0.02209 0.02212 0.02224 0.02240 Eigenvalues --- 0.02249 0.02269 0.02278 0.02307 0.02444 Eigenvalues --- 0.02462 0.02518 0.02904 0.03435 0.03901 Eigenvalues --- 0.04828 0.04903 0.05511 0.05557 0.05631 Eigenvalues --- 0.05707 0.05864 0.06097 0.06555 0.06624 Eigenvalues --- 0.07426 0.08124 0.08368 0.09262 0.13009 Eigenvalues --- 0.14375 0.15118 0.15548 0.15966 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16040 0.16078 0.16191 0.16828 0.17416 Eigenvalues --- 0.18282 0.19046 0.20136 0.21886 0.22086 Eigenvalues --- 0.22522 0.22734 0.23161 0.23798 0.24041 Eigenvalues --- 0.24423 0.24692 0.24782 0.24919 0.25003 Eigenvalues --- 0.25105 0.25572 0.25846 0.26579 0.26866 Eigenvalues --- 0.27657 0.28896 0.29388 0.30970 0.31356 Eigenvalues --- 0.32102 0.33118 0.33636 0.34440 0.34509 Eigenvalues --- 0.34532 0.34540 0.34784 0.35047 0.35246 Eigenvalues --- 0.35405 0.35415 0.35420 0.35492 0.35554 Eigenvalues --- 0.35559 0.35629 0.35809 0.35909 0.36036 Eigenvalues --- 0.36284 0.40881 0.41746 0.42443 0.42778 Eigenvalues --- 0.43000 0.44126 0.44942 0.45596 0.46341 Eigenvalues --- 0.46556 0.46784 0.47526 0.47644 0.47711 Eigenvalues --- 0.48918 0.49041 0.49695 0.51316 0.52134 Eigenvalues --- 0.53547 0.53783 0.55878 0.56773 0.60795 Eigenvalues --- 0.64265 0.66296 1.26380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.32994017D-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: 0.30168 0.69832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.73466 -0.00000 -0.00000 0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 -0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 -0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 -0.00000 0.00000 2.06147 R27 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61613 0.00000 -0.00000 0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 -0.00000 0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 0.00000 0.00000 -0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 0.00000 -0.00000 0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 -0.00000 0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 -0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 -0.00000 0.00000 0.00000 2.70060 A1 1.56214 -0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 -0.00000 0.00000 1.87202 A3 2.09670 -0.00000 -0.00000 0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 -0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 -0.00000 0.00000 2.27549 A6 1.95741 0.00000 -0.00000 0.00000 -0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 -0.00000 0.00000 1.87352 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 -0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 -0.00000 0.00000 0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 0.00000 1.90674 A14 1.92575 -0.00000 -0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 -0.00000 -0.00000 -0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 0.00000 -0.00000 0.00000 -0.00000 1.91893 A19 1.90458 0.00000 -0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 -0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 -0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 -0.00000 -0.00000 0.00000 -0.00000 1.89453 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 -0.00000 -0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 -0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14875 -0.00000 -0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 0.00000 -0.00000 0.00000 -0.00000 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 -0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 -0.00000 -0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 0.00000 -0.00000 0.00000 0.00000 1.92120 A33 1.90066 0.00000 0.00000 -0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 0.00000 -0.00000 0.00000 1.89247 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 0.00000 -0.00000 0.00000 0.00000 2.18989 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15840 -0.00000 -0.00000 -0.00000 -0.00000 2.15840 A42 2.13366 -0.00000 -0.00000 0.00000 0.00000 2.13366 A43 2.05312 -0.00000 -0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00019 0.00000 0.00000 0.00000 0.00000 2.00019 A46 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 -0.00000 -0.00000 -0.00000 2.20817 A48 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 -0.00000 -0.00000 -0.00000 -0.00000 2.11134 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06781 -0.00000 -0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 0.00000 0.00000 -0.00000 0.00000 2.12249 A53 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A54 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92836 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0.00000 0.00000 0.00000 2.07132 A74 2.10316 -0.00000 0.00000 -0.00000 0.00000 2.10316 A75 2.09177 -0.00000 -0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 0.00000 0.00000 -0.00000 0.00000 2.09054 A78 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A79 2.10069 -0.00000 -0.00000 0.00000 -0.00000 2.10069 A80 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A81 2.09096 -0.00000 0.00000 -0.00000 0.00000 2.09096 A82 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A83 2.09757 -0.00000 -0.00000 0.00000 -0.00000 2.09757 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 -0.00000 -0.00000 -0.00000 0.00643 D2 3.12627 -0.00000 -0.00000 -0.00000 -0.00000 3.12627 D3 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13252 0.00000 -0.00001 0.00000 -0.00001 3.13251 D5 -2.79521 -0.00000 0.00000 -0.00000 0.00000 -2.79521 D6 -0.71523 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.892853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722663 2.571859 2 9 0 -3.563213 -1.079034 1.751151 3 9 0 -7.003420 -1.085906 -1.415170 4 8 0 -0.861048 0.261821 -1.267191 5 7 0 -2.107421 2.032402 0.712557 6 7 0 1.542997 -1.031351 0.240430 7 7 0 -1.803216 2.730188 -0.401218 8 7 0 -3.486653 3.731692 0.713677 9 7 0 8.625024 0.979082 -1.666841 10 6 0 -1.548491 -0.219668 -0.143561 11 6 0 -0.888589 -1.574665 0.260128 12 6 0 -1.410701 0.799487 1.010321 13 6 0 -3.027495 -0.455814 -0.472251 14 6 0 -0.801806 -2.523284 -0.936538 15 6 0 0.472857 -1.397994 0.874656 16 6 0 -3.961874 -0.871111 0.476148 17 6 0 -3.506022 -0.266418 -1.770076 18 6 0 2.642430 -0.977842 1.065741 19 6 0 -5.299027 -1.089463 0.191712 20 6 0 -4.839471 -0.473300 -2.106982 21 6 0 -3.113894 2.640291 1.359475 22 6 0 2.393892 -1.320050 2.371695 23 6 0 -5.716081 -0.881636 -1.114395 24 6 0 3.935412 -0.568208 0.499880 25 6 0 -2.660009 3.737380 -0.356163 26 6 0 5.118498 -0.610052 1.251141 27 6 0 3.993893 -0.121243 -0.827462 28 6 0 6.324518 -0.212814 0.699308 29 6 0 5.195577 0.277617 -1.389818 30 6 0 6.370478 0.235309 -0.628201 31 6 0 7.613581 0.645424 -1.201625 32 1 0 -1.537099 -2.017812 1.022846 33 1 0 -0.349857 1.024248 1.148836 34 1 0 -1.820091 0.405594 1.940712 35 1 0 -0.139139 -2.106839 -1.696452 36 1 0 -1.790168 -2.680221 -1.376171 37 1 0 -0.406786 -3.491966 -0.619596 38 1 0 -1.040629 1.219529 -1.328216 39 1 0 -2.795522 0.044827 -2.527637 40 1 0 -5.988120 -1.410002 0.963777 41 1 0 -5.199831 -0.323436 -3.118369 42 1 0 -3.530530 2.262031 2.282762 43 1 0 3.076462 -1.352368 3.208769 44 1 0 -2.679233 4.499906 -1.122573 45 1 0 5.104008 -0.963545 2.277041 46 1 0 3.078100 -0.091500 -1.407356 47 1 0 7.235375 -0.249746 1.287318 48 1 0 5.231981 0.623939 -2.417306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609348 4.267314 6.290231 0.000000 5 N 5.067190 3.588737 6.182384 2.933906 0.000000 6 N 2.560303 5.325216 8.705472 3.118438 4.789054 7 N 5.928316 4.715978 6.529380 2.780364 1.349052 8 N 7.147300 4.921919 6.333158 4.780967 2.188577 9 N 9.349272 12.824649 15.766286 9.521541 11.043387 10 C 3.857281 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102000 6.358983 2.388754 3.834211 12 C 3.665180 2.951436 6.380926 2.403802 1.447121 13 C 5.008015 2.370424 4.134501 2.416696 2.905430 14 C 3.915741 4.115203 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219492 1.351960 3.588067 3.733348 3.453299 17 C 6.246463 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960373 4.387904 5.634482 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947500 3.766785 6.059011 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132099 5.852648 23 C 7.483444 3.589591 1.337698 4.990208 4.985157 24 C 3.977949 7.619449 11.117261 5.178564 6.582115 25 C 7.068146 5.334265 6.576534 4.018176 2.086736 26 C 4.704933 8.708734 12.420811 6.546536 7.712752 27 C 4.969414 8.042167 11.055174 4.889842 6.651006 28 C 6.078748 9.981179 13.522842 7.464902 8.725753 29 C 6.287353 9.403328 12.274989 6.057887 7.799553 30 C 6.764199 10.298885 13.462024 7.259751 8.769376 31 C 8.189405 11.688171 14.720728 8.483560 10.004283 32 H 2.771392 2.348802 6.057478 3.301219 4.101924 33 H 3.280633 3.887445 7.436180 2.584530 2.072618 34 H 3.389966 2.297504 6.352434 3.351280 2.058501 35 H 4.375201 4.966551 6.945487 2.513159 5.177912 36 H 4.787011 3.935432 5.451730 3.087192 5.164518 37 H 3.825625 4.626631 7.066658 3.836229 5.931731 38 H 5.200448 4.596663 6.393549 0.976308 2.442041 39 H 6.453106 4.490037 4.496949 2.319051 3.863003 40 H 6.926579 2.570928 2.606772 5.836015 5.193561 41 H 8.345135 5.192463 2.595223 4.753359 5.457927 42 H 5.849396 3.383251 6.078186 4.871257 2.131552 43 H 2.448005 6.803282 11.093054 6.176068 6.675356 44 H 8.004603 6.337529 7.070042 4.613900 3.127819 45 H 4.437425 8.683929 12.658484 7.045921 7.964171 46 H 4.894124 7.420136 10.130447 3.957445 5.991212 47 H 6.781159 10.840311 14.517090 8.505250 9.634645 48 H 7.110464 9.880869 12.394873 6.211191 8.102261 6 7 8 9 10 6 N 0.000000 7 N 5.075237 0.000000 8 N 6.943193 2.253878 0.000000 9 N 7.604908 10.649711 12.646598 0.000000 10 C 3.219251 2.972023 4.483812 10.356534 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559359 2.423657 3.604913 10.388225 1.545674 13 C 4.661390 3.413871 4.376352 11.801151 1.533380 14 C 3.018149 5.374789 7.004023 10.082908 2.548136 15 C 1.296870 4.883671 6.482076 8.863833 2.551679 16 C 5.512245 4.289398 4.633363 12.901380 2.575429 17 C 5.488156 3.708499 4.706834 12.195253 2.545518 18 C 1.375774 5.972037 7.737527 6.862069 4.427308 19 C 6.842445 5.211717 5.176937 14.199024 3.864644 20 C 6.823318 4.731893 5.241010 13.549751 3.840560 21 C 6.034886 2.196816 1.321802 12.236029 3.590121 22 C 2.312933 6.458265 7.927795 7.773209 4.804137 23 C 7.385945 5.372560 5.440128 14.471860 4.330072 24 C 2.450605 6.680063 8.580321 5.392703 5.532512 25 C 6.384511 1.323087 1.352011 11.690938 4.115689 26 C 3.739416 7.861146 9.653406 4.830702 6.822488 27 C 2.824107 6.474474 8.554461 4.833492 5.585287 28 C 4.872732 8.713924 10.574423 3.508789 7.918002 29 C 4.208615 7.481680 9.577915 3.511396 6.876256 30 C 5.065917 8.548989 10.544590 2.591321 7.946820 31 C 6.460889 9.677962 11.679411 1.162226 9.263447 32 H 3.327503 4.964100 6.078910 10.930898 2.143353 33 H 2.938296 2.724913 4.166426 9.406304 2.157392 34 H 4.033130 3.299797 3.917393 11.065431 2.192924 35 H 2.781684 5.276704 7.148637 9.291627 2.821198 36 H 4.054894 5.497565 6.954002 11.043152 2.762617 37 H 3.255138 6.380666 7.965201 10.132155 3.498290 38 H 3.768586 1.929496 4.057502 9.674571 1.931998 39 H 5.257671 3.566159 4.957495 11.490982 2.703490 40 H 7.575245 6.042996 5.723364 15.039010 4.727938 41 H 7.566268 5.314557 5.836404 13.961737 4.710895 42 H 6.384212 3.225917 2.150316 12.845342 3.996793 43 H 3.356427 7.315089 8.668773 7.745564 5.823343 44 H 7.090826 2.102299 2.147998 11.852369 4.950901 45 H 4.102826 8.278072 9.914072 5.632544 7.118175 46 H 2.440299 5.727257 7.887431 5.655249 4.797807 47 H 5.840380 9.665779 11.451760 3.488294 8.899698 48 H 4.838610 7.615437 9.771170 3.493146 7.201138 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835542 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853224 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422875 22 C 3.911294 4.562971 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541847 7.031340 5.322298 3.580264 25 C 5.633432 3.472645 4.210867 6.556345 6.140181 26 C 6.164226 6.683954 8.327729 6.595180 4.727005 27 C 5.209023 5.782286 7.038324 5.364740 4.114000 28 C 7.353668 7.807375 9.428242 7.668035 5.973051 29 C 6.570414 7.048115 8.306549 6.634690 5.499054 30 C 7.533870 7.971813 9.424642 7.690681 6.301444 31 C 8.907997 9.292691 10.722742 8.996094 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832355 4.230107 3.105964 35 H 2.161734 4.170158 3.545018 1.090882 2.736347 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736254 3.770821 3.740950 39 H 3.745768 3.873549 2.128160 3.619625 4.933520 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902540 6.380366 5.604074 43 H 4.946264 5.440431 7.184150 5.796170 3.496988 44 H 6.482182 4.455503 5.010326 7.272175 6.979242 45 H 6.352372 6.866899 8.598705 6.902066 4.858291 46 H 4.551363 5.175747 6.187522 4.603142 3.701594 47 H 8.295138 8.713911 10.414655 8.643540 6.871711 48 H 7.033057 7.476943 8.553832 6.964500 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289150 6.805324 4.477671 4.968741 22 C 6.647586 7.285148 1.372732 7.999156 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785802 1.469627 9.254272 9.154415 25 C 4.860636 4.329582 7.236780 5.528381 5.054231 26 C 9.117123 9.144845 2.510091 10.482226 10.509845 27 C 8.096662 7.560313 2.478797 9.398645 8.932493 28 C 10.309851 10.136087 3.778534 11.667603 11.514242 29 C 9.415960 8.726878 3.758258 10.700788 10.088626 30 C 10.449941 9.954942 4.270775 11.773047 11.329249 31 C 11.794319 11.171399 5.699850 13.102926 12.535936 32 H 2.737396 3.839851 4.307184 3.962918 4.804894 33 H 4.134195 4.488568 3.601257 5.466090 5.744531 34 H 2.891740 4.130848 4.753269 4.170994 5.125713 35 H 4.567331 3.837769 4.079396 5.587903 4.993005 36 H 3.379388 2.987601 5.339377 4.159430 3.834427 37 H 4.550625 4.618769 4.296381 5.510378 5.565371 38 H 4.019972 2.912291 4.911659 5.076965 4.231234 39 H 3.349931 1.084243 6.597691 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642320 4.776939 7.076959 4.328115 5.335280 43 H 7.565514 8.324499 2.218383 8.906210 9.575592 44 H 5.748817 4.880644 7.944466 6.311237 5.510759 45 H 9.243483 9.539275 2.743505 10.610730 10.878087 46 H 7.329162 6.596425 2.663010 8.586571 7.957586 47 H 11.243775 11.168059 4.655573 12.610183 12.544845 48 H 9.753677 8.807062 4.626348 10.983845 10.135796 21 22 23 24 25 21 C 0.000000 22 C 6.858906 0.000000 23 C 5.029451 8.838364 0.000000 24 C 7.792695 2.538748 9.790579 0.000000 25 C 2.086392 7.652497 5.590152 7.922782 0.000000 26 C 8.851483 3.030383 11.093134 1.402083 9.054764 27 C 7.932806 3.772499 9.743927 1.401797 7.706199 28 C 9.882290 4.412785 12.194788 2.423614 9.871159 29 C 9.065768 4.954892 10.976520 2.423714 8.645729 30 C 9.984394 5.218405 12.147792 2.801384 9.689592 31 C 11.207919 6.623961 13.417131 4.230478 10.762046 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810417 6.127884 4.617423 3.868192 34 H 2.646815 4.573975 5.115601 6.012496 4.133025 35 H 6.381465 4.856449 5.739529 4.877830 6.504310 36 H 6.127304 5.779526 4.326225 6.384546 6.556114 37 H 6.989258 4.637762 5.936940 5.353155 7.576929 38 H 3.679766 5.651083 5.130346 5.594545 3.147515 39 H 4.684809 7.266110 3.374203 7.405885 4.285862 40 H 4.982230 8.499908 2.161475 9.969970 6.270096 41 H 5.760720 9.423304 2.143365 9.828749 5.529078 42 H 1.081261 6.923726 5.118589 8.181028 3.146171 43 H 7.594848 1.080574 9.809187 2.948014 8.457031 44 H 3.131719 8.474573 6.179280 8.489503 1.081295 45 H 9.020171 2.735103 11.339439 2.163379 9.450525 46 H 7.311554 4.032208 8.834464 2.144710 6.977909 47 H 10.745459 5.075567 13.187407 3.407526 10.794296 48 H 9.379946 5.896471 11.127640 3.407679 8.730712 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806679 6.132902 8.072653 7.511249 8.386435 33 H 5.708267 4.907756 6.802917 6.144433 6.995941 34 H 7.046352 6.460864 8.261851 7.767136 8.585671 35 H 6.210589 4.666871 7.148836 5.851397 7.000138 36 H 7.675809 6.348607 8.731772 7.586147 8.698041 37 H 6.506447 5.547158 7.602815 6.796283 7.734595 38 H 6.923532 5.234008 7.772249 6.307239 7.508877 39 H 8.794301 7.001023 9.677535 8.075053 9.362676 40 H 11.139096 10.223014 12.373530 11.552598 12.568866 41 H 11.209044 9.477009 12.140738 10.555267 11.848425 42 H 9.171630 8.483539 10.283684 9.673194 10.517190 43 H 2.924595 4.318392 4.259794 5.319257 5.300339 44 H 9.620332 8.122359 10.324559 8.939339 10.016410 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311709 3.267958 0.000000 34 H 9.946154 2.606811 1.780840 0.000000 35 H 8.241630 3.058889 4.236008 4.729364 0.000000 36 H 9.976015 2.501622 4.708847 4.530437 1.776864 37 H 9.043397 2.479587 4.850441 4.872739 1.774776 38 H 8.674156 4.031669 2.578970 3.457737 3.465978 39 H 10.510397 4.294652 4.522941 4.587784 3.518082 40 H 13.925516 4.492717 6.144089 4.650081 6.463202 41 H 12.992156 5.782403 6.599056 6.127677 5.550944 42 H 11.787518 4.886534 3.596467 2.547343 6.813421 43 H 6.635375 5.148400 4.650945 5.354870 5.913587 44 H 10.991146 6.956144 4.760828 5.185097 7.101443 45 H 4.581250 6.840233 5.913444 7.066174 6.677302 46 H 4.599561 5.560272 4.419264 5.953901 3.807334 47 H 2.671930 8.952782 7.692722 9.102629 8.169157 48 H 2.674016 8.039523 6.635852 8.292872 6.068418 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971077 6.163841 6.053538 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390814 7.161699 4.508390 5.347539 4.611214 43 H 6.816814 5.600649 6.644496 8.326986 9.338627 44 H 7.239404 8.323882 3.672626 4.672843 7.087213 45 H 7.988905 6.719544 7.451192 9.300770 11.178519 46 H 5.513845 4.932359 4.323077 5.981057 9.463459 47 H 9.719146 8.517683 8.802956 10.735900 13.278241 48 H 7.830199 7.208892 6.394254 8.049120 11.893666 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468448 7.587734 0.000000 44 H 5.796658 4.162824 9.281038 0.000000 45 H 11.648574 9.217355 2.265004 10.098788 0.000000 46 H 8.456092 7.926542 4.785227 7.369464 4.294129 47 H 13.192795 11.099758 4.712144 11.254609 2.455969 48 H 10.498176 10.077479 6.340723 8.904311 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187480832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2252 2199. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3489 3064. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000267 -0.000001246 -0.000000838 2 9 0.000000143 -0.000001094 -0.000000300 3 9 -0.000000034 0.000000292 -0.000000174 4 8 -0.000000061 0.000000548 0.000000250 5 7 -0.000000287 -0.000000426 0.000001388 6 7 0.000000108 -0.000000017 -0.000000610 7 7 -0.000000030 0.000000059 0.000001344 8 7 -0.000000134 -0.000000829 0.000002247 9 7 -0.000000173 0.000001311 0.000000142 10 6 -0.000000080 -0.000000058 -0.000000031 11 6 0.000000042 -0.000000178 -0.000000744 12 6 0.000000024 -0.000000684 0.000000498 13 6 -0.000000046 0.000000050 -0.000000018 14 6 0.000000082 0.000000421 -0.000001174 15 6 0.000000072 -0.000000445 -0.000000629 16 6 0.000000095 -0.000000432 -0.000000346 17 6 0.000000008 0.000000670 0.000000197 18 6 0.000000132 -0.000000391 -0.000000530 19 6 0.000000098 -0.000000415 -0.000000217 20 6 -0.000000059 0.000000780 0.000000007 21 6 -0.000000164 -0.000000750 0.000001483 22 6 0.000000149 -0.000001063 -0.000000694 23 6 -0.000000033 0.000000196 -0.000000050 24 6 0.000000100 -0.000000029 -0.000000390 25 6 -0.000000311 0.000000143 0.000002041 26 6 0.000000031 -0.000000330 -0.000000510 27 6 -0.000000058 0.000000611 -0.000000161 28 6 0.000000008 -0.000000013 -0.000000271 29 6 -0.000000132 0.000000987 -0.000000123 30 6 -0.000000086 0.000000660 -0.000000116 31 6 0.000000057 0.000001095 -0.000000062 32 1 0.000000181 -0.000000606 -0.000000886 33 1 0.000000030 -0.000000586 0.000000582 34 1 0.000000071 -0.000001065 0.000000320 35 1 0.000000038 0.000000834 -0.000000999 36 1 0.000000104 0.000000580 -0.000001201 37 1 0.000000174 0.000000275 -0.000001680 38 1 -0.000000149 0.000000628 0.000000704 39 1 -0.000000137 0.000001104 0.000000190 40 1 0.000000124 -0.000000836 -0.000000386 41 1 -0.000000148 0.000001259 0.000000107 42 1 0.000000042 -0.000001318 0.000001227 43 1 0.000000205 -0.000001433 -0.000000797 44 1 -0.000000306 0.000000416 0.000002400 45 1 0.000000165 -0.000000823 -0.000000687 46 1 -0.000000080 0.000000863 -0.000000170 47 1 0.000000094 -0.000000209 -0.000000414 48 1 -0.000000139 0.000001497 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000042 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= -1.82D-12 DEPred=-4.89D-11 R= 3.72D-02 Trust test= 3.72D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00125 0.00221 0.00303 0.00330 0.00530 Eigenvalues --- 0.00656 0.00985 0.01256 0.01438 0.01500 Eigenvalues --- 0.01801 0.01891 0.02014 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02175 0.02177 0.02183 Eigenvalues --- 0.02190 0.02211 0.02213 0.02229 0.02240 Eigenvalues --- 0.02249 0.02270 0.02279 0.02306 0.02444 Eigenvalues --- 0.02461 0.02518 0.02904 0.03461 0.03910 Eigenvalues --- 0.04870 0.04908 0.05529 0.05571 0.05635 Eigenvalues --- 0.05708 0.05856 0.06125 0.06562 0.06615 Eigenvalues --- 0.07368 0.08230 0.08374 0.09266 0.12985 Eigenvalues --- 0.14442 0.15031 0.15568 0.15965 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16039 0.16074 0.16191 0.16857 0.17418 Eigenvalues --- 0.18302 0.19069 0.19974 0.21795 0.22080 Eigenvalues --- 0.22509 0.22742 0.23230 0.23802 0.24083 Eigenvalues --- 0.24427 0.24689 0.24789 0.24918 0.25014 Eigenvalues --- 0.25118 0.25565 0.25851 0.26564 0.27019 Eigenvalues --- 0.27665 0.28958 0.29387 0.30980 0.31427 Eigenvalues --- 0.32108 0.33062 0.33689 0.34453 0.34512 Eigenvalues --- 0.34528 0.34543 0.34785 0.35149 0.35240 Eigenvalues --- 0.35406 0.35414 0.35435 0.35497 0.35554 Eigenvalues --- 0.35567 0.35632 0.35802 0.35903 0.36026 Eigenvalues --- 0.36255 0.40968 0.41752 0.42434 0.42617 Eigenvalues --- 0.42991 0.44107 0.45018 0.45603 0.46411 Eigenvalues --- 0.46723 0.46828 0.47586 0.47645 0.47722 Eigenvalues --- 0.48901 0.49112 0.49717 0.51345 0.52541 Eigenvalues --- 0.53523 0.53916 0.55899 0.56782 0.60876 Eigenvalues --- 0.64245 0.66058 1.26497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.70100234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68886 0.31114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 0.00000 -0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 -0.00000 0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 -0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 -0.00000 0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 -0.00000 0.00000 -0.00000 2.89037 R20 2.84238 0.00000 -0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 -0.00000 0.00000 0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 -0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 -0.00000 0.00000 0.00000 2.70060 A1 1.56214 0.00000 -0.00000 0.00000 -0.00000 1.56214 A2 1.87202 -0.00000 -0.00000 0.00000 -0.00000 1.87202 A3 2.09669 0.00000 0.00000 -0.00000 0.00000 2.09669 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 -0.00000 0.00000 -0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 0.00000 1.95741 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 -0.00000 0.00000 0.00000 1.79021 A9 1.87352 0.00000 -0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 0.00000 -0.00000 0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 -0.00000 0.00000 1.93255 A12 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 0.00000 -0.00000 0.00000 0.00000 1.90674 A14 1.92575 0.00000 0.00000 -0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 -0.00000 0.00000 1.93926 A16 1.96766 -0.00000 -0.00000 0.00000 -0.00000 1.96765 A17 1.85587 -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 0.000076 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.870172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722658 2.571858 2 9 0 -3.563213 -1.079037 1.751148 3 9 0 -7.003419 -1.085906 -1.415174 4 8 0 -0.861048 0.261827 -1.267189 5 7 0 -2.107425 2.032401 0.712564 6 7 0 1.542999 -1.031350 0.240429 7 7 0 -1.803221 2.730191 -0.401210 8 7 0 -3.486661 3.731688 0.713688 9 7 0 8.625029 0.979070 -1.666844 10 6 0 -1.548491 -0.219665 -0.143561 11 6 0 -0.888588 -1.574663 0.260126 12 6 0 -1.410703 0.799487 1.010324 13 6 0 -3.027495 -0.455812 -0.472251 14 6 0 -0.801804 -2.523279 -0.936543 15 6 0 0.472857 -1.397992 0.874654 16 6 0 -3.961874 -0.871113 0.476145 17 6 0 -3.506021 -0.266414 -1.770076 18 6 0 2.642430 -0.977840 1.065740 19 6 0 -5.299027 -1.089465 0.191709 20 6 0 -4.839470 -0.473296 -2.106984 21 6 0 -3.113899 2.640286 1.359483 22 6 0 2.393891 -1.320046 2.371694 23 6 0 -5.716080 -0.881636 -1.114398 24 6 0 3.935414 -0.568208 0.499879 25 6 0 -2.660016 3.737381 -0.356153 26 6 0 5.118496 -0.610034 1.251146 27 6 0 3.993899 -0.121263 -0.827470 28 6 0 6.324517 -0.212799 0.699313 29 6 0 5.195583 0.277593 -1.389826 30 6 0 6.370481 0.235302 -0.628203 31 6 0 7.613585 0.645414 -1.201629 32 1 0 -1.537098 -2.017813 1.022843 33 1 0 -0.349859 1.024249 1.148839 34 1 0 -1.820092 0.405591 1.940714 35 1 0 -0.139137 -2.106832 -1.696456 36 1 0 -1.790166 -2.680216 -1.376175 37 1 0 -0.406783 -3.491961 -0.619603 38 1 0 -1.040631 1.219534 -1.328212 39 1 0 -2.795521 0.044833 -2.527636 40 1 0 -5.988119 -1.410006 0.963773 41 1 0 -5.199829 -0.323430 -3.118371 42 1 0 -3.530534 2.262023 2.282769 43 1 0 3.076461 -1.352365 3.208769 44 1 0 -2.679242 4.499909 -1.122560 45 1 0 5.104003 -0.963510 2.277052 46 1 0 3.078108 -0.091533 -1.407368 47 1 0 7.235371 -0.249717 1.287328 48 1 0 5.231990 0.623898 -2.417320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609345 4.267314 6.290231 0.000000 5 N 5.067186 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325218 8.705473 3.118439 4.789058 7 N 5.928312 4.715977 6.529378 2.780364 1.349053 8 N 7.147295 4.921917 6.333155 4.780967 2.188577 9 N 9.349272 12.824652 15.766288 9.521545 11.043398 10 C 3.857279 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665175 2.951436 6.380926 2.403802 1.447121 13 C 5.008013 2.370424 4.134501 2.416696 2.905430 14 C 3.915743 4.115203 6.383977 2.805291 5.017810 15 C 1.748805 4.142443 7.825306 3.020231 4.295547 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246462 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244200 9.960373 4.387904 5.634484 19 C 6.523758 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657514 21 C 5.947495 3.766783 6.059009 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132098 5.852646 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619450 11.117261 5.178565 6.582120 25 C 7.068142 5.334263 6.576532 4.018177 2.086736 26 C 4.704933 8.708734 12.420811 6.546534 7.712747 27 C 4.969415 8.042173 11.055177 4.889849 6.651024 28 C 6.078748 9.981179 13.522842 7.464901 8.725752 29 C 6.287354 9.403333 12.274992 6.057894 7.799572 30 C 6.764199 10.298888 13.462025 7.259754 8.769385 31 C 8.189406 11.688175 14.720729 8.483563 10.004294 32 H 2.771392 2.348802 6.057479 3.301219 4.101924 33 H 3.280629 3.887446 7.436180 2.584530 2.072618 34 H 3.389961 2.297504 6.352435 3.351280 2.058501 35 H 4.375203 4.966551 6.945486 2.513159 5.177912 36 H 4.787012 3.935431 5.451729 3.087193 5.164518 37 H 3.825629 4.626631 7.066657 3.836229 5.931731 38 H 5.200446 4.596663 6.393548 0.976308 2.442041 39 H 6.453104 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193560 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849390 3.383249 6.078186 4.871257 2.131552 43 H 2.448005 6.803281 11.093053 6.176066 6.675354 44 H 8.004599 6.337527 7.070040 4.613901 3.127819 45 H 4.437426 8.683925 12.658483 7.045916 7.964157 46 H 4.894125 7.420144 10.130451 3.957457 5.991240 47 H 6.781159 10.840310 14.517089 8.505248 9.634638 48 H 7.110465 9.880876 12.394877 6.211201 8.102288 6 7 8 9 10 6 N 0.000000 7 N 5.075241 0.000000 8 N 6.943197 2.253878 0.000000 9 N 7.604908 10.649725 12.646614 0.000000 10 C 3.219253 2.972023 4.483812 10.356537 0.000000 11 C 2.491624 4.450357 5.925627 10.037115 1.560273 12 C 3.559362 2.423658 3.604913 10.388233 1.545674 13 C 4.661391 3.413870 4.376351 11.801154 1.533380 14 C 3.018147 5.374789 7.004023 10.082904 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512247 4.289397 4.633361 12.901383 2.575429 17 C 5.488156 3.708499 4.706833 12.195256 2.545518 18 C 1.375774 5.972039 7.737529 6.862069 4.427309 19 C 6.842445 5.211716 5.176935 14.199027 3.864644 20 C 6.823318 4.731892 5.241009 13.549753 3.840560 21 C 6.034890 2.196816 1.321802 12.236042 3.590121 22 C 2.312933 6.458263 7.927793 7.773210 4.804136 23 C 7.385945 5.372559 5.440125 14.471863 4.330072 24 C 2.450605 6.680069 8.580327 5.392703 5.532514 25 C 6.384515 1.323087 1.352011 11.690955 4.115689 26 C 3.739417 7.861141 9.653400 4.830703 6.822486 27 C 2.824106 6.474495 8.554483 4.833492 5.585294 28 C 4.872732 8.713923 10.574422 3.508789 7.918001 29 C 4.208614 7.481701 9.577938 3.511396 6.876263 30 C 5.065917 8.549000 10.544602 2.591322 7.946824 31 C 6.460889 9.677974 11.679425 1.162226 9.263450 32 H 3.327502 4.964099 6.078909 10.930898 2.143352 33 H 2.938300 2.724913 4.166426 9.406313 2.157392 34 H 4.033132 3.299797 3.917393 11.065438 2.192924 35 H 2.781683 5.276705 7.148637 9.291624 2.821198 36 H 4.054893 5.497566 6.954002 11.043149 2.762618 37 H 3.255136 6.380667 7.965201 10.132149 3.498290 38 H 3.768589 1.929497 4.057503 9.674579 1.931998 39 H 5.257671 3.566159 4.957495 11.490984 2.703490 40 H 7.575245 6.042995 5.723361 15.039013 4.727938 41 H 7.566268 5.314557 5.836403 13.961738 4.710895 42 H 6.384215 3.225917 2.150315 12.845354 3.996792 43 H 3.356427 7.315087 8.668771 7.745566 5.823342 44 H 7.090831 2.102299 2.147998 11.852387 4.950901 45 H 4.102827 8.278058 9.914055 5.632544 7.118171 46 H 2.440297 5.727290 7.887464 5.655249 4.797817 47 H 5.840381 9.665772 11.451751 3.488295 8.899696 48 H 4.838609 7.615468 9.771205 3.493146 7.201147 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835542 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426043 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853224 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598408 6.105729 5.422875 22 C 3.911294 4.562969 6.182746 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184277 6.521188 24 C 4.933703 5.541851 7.031341 5.322297 3.580265 25 C 5.633433 3.472645 4.210866 6.556345 6.140182 26 C 6.164227 6.683950 8.327728 6.595184 4.727006 27 C 5.209023 5.782300 7.038329 5.364732 4.114000 28 C 7.353669 7.807373 9.428242 7.668037 5.973052 29 C 6.570414 7.048128 8.306554 6.634682 5.499054 30 C 7.533870 7.971820 9.424644 7.690678 6.301444 31 C 8.907997 9.292698 10.722745 8.996091 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105964 35 H 2.161734 4.170159 3.545017 1.090882 2.736348 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770822 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933520 40 H 5.150480 5.082988 3.426069 5.634575 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902540 6.380365 5.604074 43 H 4.946264 5.440429 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352374 6.866888 8.598702 6.902075 4.858293 46 H 4.551362 5.175768 6.187530 4.603128 3.701593 47 H 8.295140 8.713906 10.414653 8.643545 6.871712 48 H 7.033056 7.476961 8.553839 6.964489 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631429 6.808189 0.000000 19 C 1.384398 2.782244 7.990190 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289150 6.805326 4.477669 4.968740 22 C 6.647586 7.285148 1.372732 7.999156 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903130 7.785803 1.469627 9.254273 9.154415 25 C 4.860635 4.329582 7.236783 5.528379 5.054229 26 C 9.117122 9.144844 2.510091 10.482225 10.509844 27 C 8.096667 7.560316 2.478797 9.398649 8.932496 28 C 10.309851 10.136086 3.778534 11.667603 11.514242 29 C 9.415965 8.726881 3.758258 10.700791 10.088629 30 C 10.449943 9.954944 4.270775 11.773049 11.329250 31 C 11.794322 11.171401 5.699850 13.102928 12.535938 32 H 2.737397 3.839851 4.307184 3.962918 4.804894 33 H 4.134195 4.488568 3.601258 5.466091 5.744530 34 H 2.891741 4.130849 4.753270 4.170995 5.125714 35 H 4.567331 3.837768 4.079396 5.587903 4.993005 36 H 3.379388 2.987601 5.339377 4.159429 3.834427 37 H 4.550625 4.618769 4.296381 5.510378 5.565371 38 H 4.019971 2.912290 4.911660 5.076965 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641965 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642318 4.776939 7.076960 4.328114 5.335280 43 H 7.565514 8.324498 2.218383 8.906209 9.575591 44 H 5.748815 4.880643 7.944469 6.311234 5.510757 45 H 9.243481 9.539272 2.743505 10.610728 10.878085 46 H 7.329169 6.596431 2.663010 8.586577 7.957590 47 H 11.243774 11.168058 4.655574 12.610181 12.544844 48 H 9.753684 8.807067 4.626348 10.983850 10.135801 21 22 23 24 25 21 C 0.000000 22 C 6.858904 0.000000 23 C 5.029450 8.838364 0.000000 24 C 7.792700 2.538749 9.790580 0.000000 25 C 2.086392 7.652496 5.590150 7.922789 0.000000 26 C 8.851477 3.030382 11.093133 1.402083 9.054760 27 C 7.932825 3.772500 9.743930 1.401797 7.706222 28 C 9.882288 4.412785 12.194788 2.423614 9.871158 29 C 9.065789 4.954893 10.976523 2.423714 8.645753 30 C 9.984404 5.218406 12.147794 2.801384 9.689605 31 C 11.207931 6.623962 13.417133 4.230479 10.762061 32 H 4.929251 4.214137 4.829347 5.685352 6.023689 33 H 3.208717 3.810415 6.127884 4.617427 3.868192 34 H 2.646815 4.573973 5.115602 6.012499 4.133025 35 H 6.381465 4.856450 5.739528 4.877829 6.504311 36 H 6.127303 5.779527 4.326224 6.384545 6.556115 37 H 6.989257 4.637763 5.936940 5.353152 7.576929 38 H 3.679766 5.651082 5.130346 5.594548 3.147516 39 H 4.684809 7.266109 3.374203 7.405886 4.285862 40 H 4.982228 8.499908 2.161475 9.969971 6.270093 41 H 5.760720 9.423304 2.143365 9.828749 5.529077 42 H 1.081261 6.923724 5.118588 8.181032 3.146171 43 H 7.594846 1.080574 9.809186 2.948014 8.457029 44 H 3.131719 8.474572 6.179278 8.489510 1.081295 45 H 9.020155 2.735102 11.339437 2.163380 9.450509 46 H 7.311584 4.032209 8.834469 2.144710 6.977944 47 H 10.745451 5.075567 13.187406 3.407526 10.794288 48 H 9.379975 5.896472 11.127645 3.407679 8.730747 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453048 1.429096 32 H 6.806680 6.132901 8.072653 7.511248 8.386435 33 H 5.708262 4.907772 6.802915 6.144448 6.995948 34 H 7.046347 6.460876 8.261849 7.767148 8.585676 35 H 6.210594 4.666863 7.148839 5.851388 7.000135 36 H 7.675812 6.348600 8.731774 7.586140 8.698039 37 H 6.506452 5.547144 7.602818 6.796270 7.734590 38 H 6.923530 5.234021 7.772249 6.307252 7.508883 39 H 8.794300 7.001027 9.677534 8.075057 9.362677 40 H 11.139095 10.223018 12.373530 11.552602 12.568868 41 H 11.209044 9.477011 12.140737 10.555269 11.848426 42 H 9.171624 8.483557 10.283682 9.673213 10.517199 43 H 2.924594 4.318394 4.259794 5.319259 5.300340 44 H 9.620328 8.122384 10.324559 8.939365 10.016424 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149479 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311718 3.267958 0.000000 34 H 9.946160 2.606810 1.780840 0.000000 35 H 8.241627 3.058889 4.236009 4.729364 0.000000 36 H 9.976012 2.501621 4.708848 4.530437 1.776864 37 H 9.043391 2.479587 4.850441 4.872739 1.774776 38 H 8.674163 4.031669 2.578970 3.457737 3.465978 39 H 10.510399 4.294652 4.522940 4.587784 3.518081 40 H 13.925519 4.492718 6.144089 4.650081 6.463201 41 H 12.992157 5.782403 6.599055 6.127678 5.550943 42 H 11.787529 4.886532 3.596467 2.547342 6.813420 43 H 6.635376 5.148400 4.650943 5.354868 5.913588 44 H 10.991163 6.956144 4.760829 5.185097 7.101444 45 H 4.581251 6.840235 5.913431 7.066163 6.677310 46 H 4.599562 5.560270 4.419290 5.953920 3.807318 47 H 2.671930 8.952783 7.692716 9.102624 8.169162 48 H 2.674016 8.039522 6.635873 8.292888 6.068406 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971418 4.806463 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971076 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390813 7.161698 4.508391 5.347539 4.611212 43 H 6.816815 5.600651 6.644495 8.326985 9.338627 44 H 7.239404 8.323883 3.672628 4.672843 7.087210 45 H 7.988913 6.719556 7.451184 9.300767 11.178517 46 H 5.513833 4.932337 4.323099 5.981063 9.463465 47 H 9.719151 8.517690 8.802952 10.735898 13.278240 48 H 7.830188 7.208873 6.394273 8.049126 11.893671 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468447 7.587731 0.000000 44 H 5.796656 4.162824 9.281036 0.000000 45 H 11.648573 9.217339 2.265001 10.098773 0.000000 46 H 8.456096 7.926569 4.785229 7.369500 4.294129 47 H 13.192794 11.099750 4.712143 11.254601 2.455969 48 H 10.498179 10.077506 6.340725 8.904350 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186291509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3489 3064. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1450 728. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000222 -0.000001254 -0.000000872 2 9 0.000000147 -0.000001089 -0.000000325 3 9 0.000000019 0.000000300 -0.000000154 4 8 -0.000000083 0.000000571 0.000000200 5 7 -0.000000023 -0.000000550 0.000001134 6 7 0.000000058 -0.000000031 -0.000000550 7 7 -0.000000203 0.000000098 0.000001471 8 7 -0.000000174 -0.000000544 0.000001994 9 7 -0.000000125 0.000001335 0.000000122 10 6 0.000000041 -0.000000016 0.000000024 11 6 0.000000117 -0.000000185 -0.000000689 12 6 -0.000000012 -0.000000592 0.000000506 13 6 0.000000036 0.000000066 -0.000000025 14 6 0.000000103 0.000000410 -0.000001179 15 6 0.000000092 -0.000000425 -0.000000661 16 6 0.000000030 -0.000000500 -0.000000127 17 6 -0.000000122 0.000000681 0.000000010 18 6 0.000000104 -0.000000411 -0.000000539 19 6 0.000000054 -0.000000405 -0.000000267 20 6 -0.000000098 0.000000759 0.000000059 21 6 -0.000000115 -0.000000814 0.000001524 22 6 0.000000185 -0.000001047 -0.000000718 23 6 -0.000000002 0.000000227 -0.000000150 24 6 0.000000047 -0.000000027 -0.000000432 25 6 -0.000000264 0.000000030 0.000002131 26 6 0.000000141 -0.000000331 -0.000000501 27 6 -0.000000011 0.000000659 -0.000000232 28 6 0.000000057 0.000000038 -0.000000440 29 6 -0.000000007 0.000000997 -0.000000016 30 6 -0.000000023 0.000000686 -0.000000147 31 6 -0.000000243 0.000000989 0.000000075 32 1 0.000000151 -0.000000610 -0.000000887 33 1 -0.000000005 -0.000000603 0.000000577 34 1 0.000000054 -0.000001096 0.000000351 35 1 0.000000039 0.000000839 -0.000001002 36 1 0.000000074 0.000000578 -0.000001213 37 1 0.000000166 0.000000282 -0.000001680 38 1 -0.000000139 0.000000609 0.000000717 39 1 -0.000000115 0.000001098 0.000000203 40 1 0.000000128 -0.000000836 -0.000000372 41 1 -0.000000126 0.000001252 0.000000145 42 1 -0.000000043 -0.000001371 0.000001383 43 1 0.000000226 -0.000001432 -0.000000778 44 1 -0.000000316 0.000000376 0.000002443 45 1 0.000000155 -0.000000862 -0.000000673 46 1 -0.000000077 0.000000882 -0.000000144 47 1 0.000000047 -0.000000241 -0.000000431 48 1 -0.000000165 0.000001506 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000669 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 0.000000020 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 50 DE= -1.00D-11 DEPred=-7.87D-12 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00231 0.00292 0.00321 0.00531 Eigenvalues --- 0.00661 0.00982 0.01255 0.01444 0.01501 Eigenvalues --- 0.01803 0.01892 0.02001 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02175 0.02176 0.02183 Eigenvalues --- 0.02189 0.02210 0.02213 0.02224 0.02240 Eigenvalues --- 0.02249 0.02269 0.02278 0.02306 0.02444 Eigenvalues --- 0.02461 0.02519 0.02904 0.03454 0.03910 Eigenvalues --- 0.04854 0.04904 0.05523 0.05563 0.05632 Eigenvalues --- 0.05708 0.05862 0.06103 0.06559 0.06611 Eigenvalues --- 0.07401 0.08148 0.08371 0.09264 0.13005 Eigenvalues --- 0.14401 0.15100 0.15536 0.15967 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16042 0.16073 0.16192 0.16829 0.17423 Eigenvalues --- 0.18301 0.19020 0.20065 0.21845 0.22084 Eigenvalues --- 0.22516 0.22733 0.23205 0.23807 0.24048 Eigenvalues --- 0.24449 0.24695 0.24778 0.24930 0.25006 Eigenvalues --- 0.25106 0.25566 0.25850 0.26577 0.26907 Eigenvalues --- 0.27673 0.28943 0.29388 0.31012 0.31392 Eigenvalues --- 0.32125 0.33087 0.33639 0.34442 0.34511 Eigenvalues --- 0.34534 0.34538 0.34785 0.35061 0.35254 Eigenvalues --- 0.35406 0.35415 0.35426 0.35494 0.35553 Eigenvalues --- 0.35564 0.35630 0.35812 0.35910 0.36031 Eigenvalues --- 0.36255 0.40846 0.41732 0.42442 0.42719 Eigenvalues --- 0.43008 0.44121 0.44979 0.45606 0.46381 Eigenvalues --- 0.46605 0.46790 0.47535 0.47645 0.47710 Eigenvalues --- 0.48916 0.49042 0.49697 0.51358 0.52291 Eigenvalues --- 0.53526 0.53898 0.55898 0.56808 0.60828 Eigenvalues --- 0.64204 0.66136 1.26401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.15375937D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33360236D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 -0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 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-0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.672416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722665 2.571860 2 9 0 -3.563212 -1.079030 1.751153 3 9 0 -7.003422 -1.085906 -1.415166 4 8 0 -0.861048 0.261817 -1.267194 5 7 0 -2.107419 2.032402 0.712553 6 7 0 1.542997 -1.031352 0.240431 7 7 0 -1.803213 2.730186 -0.401224 8 7 0 -3.486649 3.731694 0.713670 9 7 0 8.625021 0.979091 -1.666837 10 6 0 -1.548491 -0.219669 -0.143562 11 6 0 -0.888590 -1.574666 0.260129 12 6 0 -1.410700 0.799488 1.010318 13 6 0 -3.027495 -0.455815 -0.472250 14 6 0 -0.801807 -2.523287 -0.936536 15 6 0 0.472856 -1.397995 0.874657 16 6 0 -3.961874 -0.871110 0.476149 17 6 0 -3.506023 -0.266421 -1.770075 18 6 0 2.642429 -0.977844 1.065742 19 6 0 -5.299027 -1.089461 0.191716 20 6 0 -4.839472 -0.473303 -2.106980 21 6 0 -3.113891 2.640293 1.359470 22 6 0 2.393892 -1.320052 2.371695 23 6 0 -5.716082 -0.881636 -1.114392 24 6 0 3.935412 -0.568209 0.499880 25 6 0 -2.660005 3.737379 -0.356171 26 6 0 5.118500 -0.610065 1.251137 27 6 0 3.993890 -0.121229 -0.827457 28 6 0 6.324519 -0.212825 0.699305 29 6 0 5.195573 0.277633 -1.389811 30 6 0 6.370477 0.235313 -0.628199 31 6 0 7.613579 0.645430 -1.201623 32 1 0 -1.537100 -2.017812 1.022848 33 1 0 -0.349855 1.024248 1.148832 34 1 0 -1.820090 0.405596 1.940710 35 1 0 -0.139139 -2.106843 -1.696450 36 1 0 -1.790169 -2.680223 -1.376169 37 1 0 -0.406788 -3.491969 -0.619592 38 1 0 -1.040628 1.219525 -1.328220 39 1 0 -2.795523 0.044821 -2.527637 40 1 0 -5.988120 -1.409998 0.963781 41 1 0 -5.199833 -0.323440 -3.118368 42 1 0 -3.530527 2.262036 2.282758 43 1 0 3.076462 -1.352370 3.208769 44 1 0 -2.679229 4.499904 -1.122581 45 1 0 5.104012 -0.963571 2.277033 46 1 0 3.078095 -0.091476 -1.407347 47 1 0 7.235378 -0.249767 1.287312 48 1 0 5.231975 0.623967 -2.417296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609349 4.267315 6.290231 0.000000 5 N 5.067193 3.588737 6.182384 2.933906 0.000000 6 N 2.560303 5.325215 8.705472 3.118438 4.789052 7 N 5.928318 4.715978 6.529380 2.780363 1.349053 8 N 7.147303 4.921920 6.333159 4.780967 2.188577 9 N 9.349272 12.824646 15.766286 9.521539 11.043379 10 C 3.857282 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665182 2.951436 6.380926 2.403802 1.447121 13 C 5.008015 2.370424 4.134501 2.416696 2.905430 14 C 3.915740 4.115204 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020232 4.295546 16 C 5.219492 1.351960 3.588067 3.733348 3.453299 17 C 6.246464 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244198 9.960372 4.387904 5.634481 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389500 4.108642 2.352991 4.132009 4.657514 21 C 5.947503 3.766786 6.059011 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132101 5.852649 23 C 7.483444 3.589591 1.337698 4.990208 4.985157 24 C 3.977949 7.619447 11.117261 5.178564 6.582112 25 C 7.068149 5.334266 6.576535 4.018176 2.086736 26 C 4.704933 8.708735 12.420812 6.546539 7.712756 27 C 4.969414 8.042164 11.055174 4.889838 6.650994 28 C 6.078748 9.981178 13.522842 7.464904 8.725755 29 C 6.287353 9.403324 12.274989 6.057883 7.799541 30 C 6.764199 10.298882 13.462024 7.259750 8.769370 31 C 8.189405 11.688169 14.720727 8.483558 10.004276 32 H 2.771391 2.348802 6.057478 3.301219 4.101924 33 H 3.280636 3.887445 7.436180 2.584531 2.072618 34 H 3.389969 2.297503 6.352433 3.351280 2.058501 35 H 4.375200 4.966552 6.945489 2.513159 5.177912 36 H 4.787010 3.935434 5.451731 3.087190 5.164518 37 H 3.825623 4.626631 7.066658 3.836229 5.931731 38 H 5.200450 4.596664 6.393549 0.976308 2.442041 39 H 6.453106 4.490037 4.496949 2.319051 3.863003 40 H 6.926579 2.570928 2.606772 5.836015 5.193561 41 H 8.345135 5.192463 2.595223 4.753359 5.457927 42 H 5.849399 3.383252 6.078186 4.871257 2.131552 43 H 2.448005 6.803281 11.093054 6.176070 6.675358 44 H 8.004606 6.337529 7.070044 4.613899 3.127819 45 H 4.437426 8.683930 12.658485 7.045925 7.964181 46 H 4.894124 7.420131 10.130446 3.957437 5.991192 47 H 6.781159 10.840312 14.517091 8.505253 9.634650 48 H 7.110464 9.880864 12.394872 6.211185 8.102243 6 7 8 9 10 6 N 0.000000 7 N 5.075235 0.000000 8 N 6.943191 2.253878 0.000000 9 N 7.604908 10.649703 12.646588 0.000000 10 C 3.219251 2.972023 4.483813 10.356531 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559357 2.423657 3.604913 10.388220 1.545674 13 C 4.661389 3.413871 4.376352 11.801149 1.533380 14 C 3.018149 5.374788 7.004023 10.082910 2.548136 15 C 1.296870 4.883671 6.482076 8.863833 2.551679 16 C 5.512245 4.289398 4.633364 12.901379 2.575429 17 C 5.488156 3.708500 4.706834 12.195253 2.545518 18 C 1.375774 5.972036 7.737525 6.862069 4.427308 19 C 6.842444 5.211718 5.176938 14.199023 3.864644 20 C 6.823318 4.731893 5.241011 13.549751 3.840560 21 C 6.034884 2.196816 1.321802 12.236020 3.590121 22 C 2.312933 6.458266 7.927796 7.773209 4.804138 23 C 7.385945 5.372561 5.440128 14.471860 4.330072 24 C 2.450605 6.680061 8.580318 5.392702 5.532512 25 C 6.384509 1.323087 1.352011 11.690929 4.115689 26 C 3.739416 7.861150 9.653410 4.830702 6.822489 27 C 2.824108 6.474461 8.554446 4.833492 5.585283 28 C 4.872731 8.713926 10.574425 3.508789 7.918002 29 C 4.208616 7.481666 9.577899 3.511396 6.876252 30 C 5.065917 8.548983 10.544582 2.591321 7.946819 31 C 6.460889 9.677955 11.679402 1.162226 9.263445 32 H 3.327503 4.964100 6.078911 10.930898 2.143353 33 H 2.938294 2.724913 4.166426 9.406298 2.157392 34 H 4.033128 3.299797 3.917393 11.065425 2.192924 35 H 2.781685 5.276704 7.148638 9.291629 2.821198 36 H 4.054894 5.497565 6.954003 11.043154 2.762617 37 H 3.255140 6.380666 7.965201 10.132160 3.498290 38 H 3.768585 1.929495 4.057502 9.674567 1.931998 39 H 5.257671 3.566160 4.957495 11.490982 2.703490 40 H 7.575244 6.042997 5.723365 15.039009 4.727938 41 H 7.566268 5.314558 5.836405 13.961737 4.710895 42 H 6.384210 3.225917 2.150315 12.845334 3.996793 43 H 3.356427 7.315091 8.668775 7.745563 5.823344 44 H 7.090824 2.102299 2.147998 11.852359 4.950901 45 H 4.102825 8.278083 9.914084 5.632544 7.118178 46 H 2.440300 5.727236 7.887408 5.655249 4.797800 47 H 5.840380 9.665785 11.451766 3.488294 8.899700 48 H 4.838611 7.615417 9.771147 3.493145 7.201132 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426040 5.897964 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853225 5.820330 20 C 4.735576 4.805624 2.440473 4.677084 6.161660 21 C 4.891462 2.532061 3.598410 6.105730 5.422875 22 C 3.911295 4.562972 6.182748 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184279 6.521188 24 C 4.933703 5.541845 7.031340 5.322299 3.580264 25 C 5.633433 3.472645 4.210867 6.556345 6.140181 26 C 6.164226 6.683957 8.327730 6.595177 4.727005 27 C 5.209024 5.782277 7.038321 5.364745 4.114001 28 C 7.353668 7.807376 9.428243 7.668033 5.973051 29 C 6.570415 7.048106 8.306546 6.634695 5.499055 30 C 7.533870 7.971809 9.424640 7.690683 6.301444 31 C 8.907997 9.292686 10.722741 8.996097 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832355 4.230106 3.105964 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736254 3.770821 3.740951 39 H 3.745768 3.873549 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634577 6.461602 41 H 5.618418 5.715290 3.426151 5.379809 7.019851 42 H 5.078498 2.872598 3.902541 6.380366 5.604074 43 H 4.946264 5.440432 7.184150 5.796169 3.496988 44 H 6.482182 4.455503 5.010326 7.272175 6.979241 45 H 6.352371 6.866907 8.598708 6.902060 4.858290 46 H 4.551365 5.175732 6.187518 4.603152 3.701595 47 H 8.295138 8.713915 10.414657 8.643537 6.871711 48 H 7.033058 7.476929 8.553828 6.964509 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718775 4.289150 6.805322 4.477671 4.968741 22 C 6.647586 7.285149 1.372732 7.999155 8.549683 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903128 7.785803 1.469627 9.254271 9.154415 25 C 4.860637 4.329583 7.236779 5.528382 5.054231 26 C 9.117123 9.144846 2.510091 10.482226 10.509846 27 C 8.096659 7.560311 2.478797 9.398643 8.932492 28 C 10.309851 10.136088 3.778534 11.667604 11.514243 29 C 9.415958 8.726876 3.758258 10.700785 10.088626 30 C 10.449939 9.954942 4.270775 11.773046 11.329249 31 C 11.794317 11.171399 5.699850 13.102924 12.535937 32 H 2.737396 3.839850 4.307184 3.962918 4.804893 33 H 4.134194 4.488568 3.601256 5.466090 5.744531 34 H 2.891739 4.130848 4.753268 4.170993 5.125713 35 H 4.567333 3.837771 4.079395 5.587905 4.993007 36 H 3.379390 2.987601 5.339377 4.159432 3.834427 37 H 4.550625 4.618769 4.296382 5.510378 5.565371 38 H 4.019972 2.912292 4.911659 5.076966 4.231235 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642320 4.776940 7.076958 4.328116 5.335280 43 H 7.565514 8.324500 2.218383 8.906209 9.575593 44 H 5.748818 4.880644 7.944465 6.311238 5.510760 45 H 9.243485 9.539277 2.743505 10.610731 10.878088 46 H 7.329158 6.596422 2.663010 8.586568 7.957584 47 H 11.243776 11.168061 4.655573 12.610183 12.544847 48 H 9.753673 8.807059 4.626348 10.983842 10.135795 21 22 23 24 25 21 C 0.000000 22 C 6.858907 0.000000 23 C 5.029451 8.838364 0.000000 24 C 7.792692 2.538748 9.790579 0.000000 25 C 2.086392 7.652499 5.590153 7.922779 0.000000 26 C 8.851487 3.030383 11.093135 1.402083 9.054769 27 C 7.932793 3.772498 9.743926 1.401797 7.706185 28 C 9.882292 4.412785 12.194789 2.423614 9.871161 29 C 9.065754 4.954891 10.976519 2.423714 8.645713 30 C 9.984387 5.218405 12.147792 2.801384 9.689585 31 C 11.207911 6.623960 13.417130 4.230478 10.762038 32 H 4.929253 4.214137 4.829346 5.685352 6.023690 33 H 3.208717 3.810418 6.127884 4.617420 3.868192 34 H 2.646815 4.573976 5.115600 6.012494 4.133025 35 H 6.381466 4.856448 5.739531 4.877830 6.504310 36 H 6.127304 5.779525 4.326226 6.384547 6.556114 37 H 6.989258 4.637761 5.936941 5.353157 7.576929 38 H 3.679766 5.651084 5.130347 5.594543 3.147515 39 H 4.684809 7.266111 3.374203 7.405886 4.285862 40 H 4.982231 8.499908 2.161475 9.969969 6.270097 41 H 5.760721 9.423305 2.143365 9.828749 5.529079 42 H 1.081261 6.923727 5.118589 8.181025 3.146171 43 H 7.594850 1.080574 9.809187 2.948013 8.457033 44 H 3.131719 8.474575 6.179281 8.489500 1.081295 45 H 9.020182 2.735103 11.339440 2.163379 9.450537 46 H 7.311534 4.032207 8.834462 2.144710 6.977886 47 H 10.745465 5.075567 13.187408 3.407526 10.794302 48 H 9.379926 5.896470 11.127639 3.407679 8.730688 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806679 6.132903 8.072652 7.511250 8.386435 33 H 5.708270 4.907744 6.802918 6.144422 6.995936 34 H 7.046354 6.460855 8.261852 7.767128 8.585667 35 H 6.210586 4.666877 7.148834 5.851402 7.000139 36 H 7.675806 6.348612 8.731770 7.586151 8.698043 37 H 6.506443 5.547167 7.602813 6.796292 7.734599 38 H 6.923535 5.234000 7.772251 6.307231 7.508874 39 H 8.794303 7.001022 9.677536 8.075052 9.362676 40 H 11.139096 10.223012 12.373530 11.552596 12.568864 41 H 11.209046 9.477009 12.140739 10.555267 11.848426 42 H 9.171633 8.483527 10.283686 9.673181 10.517183 43 H 2.924595 4.318391 4.259794 5.319256 5.300339 44 H 9.620337 8.122344 10.324561 8.939322 10.016402 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311704 3.267958 0.000000 34 H 9.946149 2.606811 1.780840 0.000000 35 H 8.241632 3.058889 4.236008 4.729364 0.000000 36 H 9.976017 2.501622 4.708847 4.530437 1.776864 37 H 9.043401 2.479587 4.850441 4.872739 1.774776 38 H 8.674152 4.031669 2.578970 3.457736 3.465978 39 H 10.510397 4.294651 4.522941 4.587783 3.518083 40 H 13.925514 4.492717 6.144088 4.650080 6.463204 41 H 12.992156 5.782402 6.599056 6.127677 5.550946 42 H 11.787510 4.886535 3.596467 2.547343 6.813421 43 H 6.635374 5.148400 4.650947 5.354871 5.913586 44 H 10.991137 6.956145 4.760828 5.185097 7.101443 45 H 4.581251 6.840232 5.913453 7.066181 6.677295 46 H 4.599561 5.560274 4.419246 5.953888 3.807345 47 H 2.671930 8.952781 7.692727 9.102633 8.169153 48 H 2.674015 8.039525 6.635836 8.292860 6.068427 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971416 4.806462 0.000000 39 H 3.124498 4.674995 2.428618 0.000000 40 H 4.971079 6.163841 6.053538 4.949664 0.000000 41 H 4.496164 6.265519 4.783759 2.503055 4.297202 42 H 6.390815 7.161700 4.508390 5.347539 4.611214 43 H 6.816814 5.600649 6.644498 8.326987 9.338626 44 H 7.239403 8.323882 3.672626 4.672843 7.087214 45 H 7.988899 6.719535 7.451198 9.300772 11.178520 46 H 5.513853 4.932374 4.323062 5.981055 9.463456 47 H 9.719143 8.517679 8.802960 10.735902 13.278241 48 H 7.830206 7.208905 6.394242 8.049118 11.893663 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468449 7.587736 0.000000 44 H 5.796659 4.162823 9.281039 0.000000 45 H 11.648576 9.217365 2.265006 10.098800 0.000000 46 H 8.456092 7.926524 4.785226 7.369439 4.294129 47 H 13.192797 11.099764 4.712145 11.254616 2.455969 48 H 10.498176 10.077461 6.340722 8.904287 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757830 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188072113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2420 923. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3377 2499. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000282 -0.000001246 -0.000000829 2 9 0.000000131 -0.000001088 -0.000000338 3 9 -0.000000064 0.000000290 -0.000000185 4 8 -0.000000050 0.000000546 0.000000278 5 7 -0.000000237 -0.000000433 0.000001366 6 7 0.000000064 -0.000000005 -0.000000600 7 7 -0.000000073 0.000000054 0.000001399 8 7 -0.000000100 -0.000000789 0.000002188 9 7 -0.000000125 0.000001327 0.000000122 10 6 -0.000000109 -0.000000056 -0.000000050 11 6 0.000000064 -0.000000182 -0.000000735 12 6 0.000000025 -0.000000663 0.000000515 13 6 -0.000000061 0.000000028 0.000000009 14 6 0.000000076 0.000000433 -0.000001154 15 6 0.000000079 -0.000000453 -0.000000658 16 6 0.000000148 -0.000000428 -0.000000341 17 6 0.000000014 0.000000669 0.000000208 18 6 0.000000169 -0.000000402 -0.000000506 19 6 0.000000102 -0.000000418 -0.000000213 20 6 -0.000000028 0.000000793 -0.000000017 21 6 -0.000000168 -0.000000757 0.000001460 22 6 0.000000119 -0.000001056 -0.000000734 23 6 -0.000000031 0.000000190 -0.000000022 24 6 0.000000068 -0.000000027 -0.000000407 25 6 -0.000000335 0.000000149 0.000002048 26 6 0.000000085 -0.000000331 -0.000000500 27 6 -0.000000026 0.000000633 -0.000000191 28 6 0.000000039 0.000000054 -0.000000432 29 6 -0.000000022 0.000000983 -0.000000069 30 6 -0.000000007 0.000000675 -0.000000126 31 6 -0.000000189 0.000001012 0.000000051 32 1 0.000000182 -0.000000593 -0.000000897 33 1 0.000000026 -0.000000596 0.000000577 34 1 0.000000076 -0.000001054 0.000000320 35 1 0.000000038 0.000000829 -0.000001005 36 1 0.000000100 0.000000574 -0.000001208 37 1 0.000000179 0.000000270 -0.000001687 38 1 -0.000000164 0.000000624 0.000000697 39 1 -0.000000149 0.000001105 0.000000185 40 1 0.000000115 -0.000000836 -0.000000385 41 1 -0.000000147 0.000001259 0.000000108 42 1 0.000000040 -0.000001345 0.000001260 43 1 0.000000211 -0.000001437 -0.000000781 44 1 -0.000000304 0.000000406 0.000002411 45 1 0.000000152 -0.000000824 -0.000000672 46 1 -0.000000087 0.000000853 -0.000000162 47 1 0.000000047 -0.000000215 -0.000000412 48 1 -0.000000161 0.000001479 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002411 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000041 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 51 DE= -9.09D-12 DEPred=-2.67D-12 R= 3.40D+00 Trust test= 3.40D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00132 0.00214 0.00298 0.00325 0.00532 Eigenvalues --- 0.00653 0.00984 0.01264 0.01432 0.01501 Eigenvalues --- 0.01802 0.01892 0.02010 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02183 Eigenvalues --- 0.02190 0.02210 0.02213 0.02228 0.02240 Eigenvalues --- 0.02249 0.02270 0.02279 0.02306 0.02444 Eigenvalues --- 0.02460 0.02518 0.02903 0.03466 0.03913 Eigenvalues --- 0.04863 0.04906 0.05532 0.05573 0.05635 Eigenvalues --- 0.05708 0.05856 0.06121 0.06564 0.06618 Eigenvalues --- 0.07369 0.08189 0.08375 0.09268 0.12999 Eigenvalues --- 0.14434 0.15024 0.15504 0.15966 0.15983 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16042 0.16075 0.16193 0.16841 0.17421 Eigenvalues --- 0.18281 0.19043 0.19975 0.21805 0.22083 Eigenvalues --- 0.22517 0.22740 0.23222 0.23810 0.24069 Eigenvalues --- 0.24450 0.24689 0.24778 0.24931 0.25011 Eigenvalues --- 0.25112 0.25573 0.25850 0.26576 0.26980 Eigenvalues --- 0.27656 0.28960 0.29384 0.30998 0.31413 Eigenvalues --- 0.32135 0.33062 0.33666 0.34448 0.34516 Eigenvalues --- 0.34533 0.34542 0.34784 0.35100 0.35240 Eigenvalues --- 0.35406 0.35415 0.35423 0.35498 0.35553 Eigenvalues --- 0.35568 0.35630 0.35807 0.35908 0.36027 Eigenvalues --- 0.36252 0.40885 0.41739 0.42430 0.42586 Eigenvalues --- 0.42993 0.44098 0.44996 0.45613 0.46406 Eigenvalues --- 0.46708 0.46807 0.47578 0.47646 0.47717 Eigenvalues --- 0.48901 0.49107 0.49726 0.51368 0.52405 Eigenvalues --- 0.53537 0.53941 0.55933 0.56807 0.60849 Eigenvalues --- 0.64177 0.66079 1.26426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.21581231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31980634D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 -0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 -0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96766 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A17 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 0.00000 0.00000 -0.00000 -0.00000 1.94468 A22 1.89453 -0.00000 0.00000 0.00000 0.00000 1.89453 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94487 -0.00000 0.00000 0.00000 0.00000 1.94487 A26 1.90771 0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 0.00000 0.00000 -0.00000 -0.00000 2.02963 A30 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A31 1.93095 0.00000 0.00000 0.00000 0.00000 1.93095 A32 1.92120 0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 0.00000 -0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15840 0.00000 0.00000 0.00000 0.00000 2.15840 A42 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00019 -0.00000 0.00000 -0.00000 -0.00000 2.00019 A46 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 A49 2.11134 0.00000 0.00000 0.00000 0.00000 2.11135 A50 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06781 -0.00000 0.00000 0.00000 0.00000 2.06781 A52 2.12249 0.00000 0.00000 -0.00000 -0.00000 2.12249 A53 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A55 2.14378 -0.00000 0.00000 -0.00000 -0.00000 2.14377 A56 2.21103 0.00000 0.00000 0.00000 0.00000 2.21103 A57 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 A58 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A59 2.25243 -0.00000 0.00000 0.00000 0.00000 2.25243 A60 2.06952 0.00000 0.00000 0.00000 0.00000 2.06953 A61 2.08599 0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 -0.00000 0.00000 -0.00000 -0.00000 2.12767 A63 2.12675 0.00000 0.00000 0.00000 0.00000 2.12675 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07336 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A66 2.00389 -0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15671 0.00000 0.00000 -0.00000 -0.00000 2.15671 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A71 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A72 2.10870 -0.00000 0.00000 0.00000 0.00000 2.10870 A73 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A74 2.10316 0.00000 0.00000 -0.00000 -0.00000 2.10316 A75 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A79 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A80 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A81 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A82 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D1 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D2 3.12627 0.00000 0.00000 0.00001 0.00001 3.12627 D3 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D4 3.13251 -0.00000 0.00000 0.00001 0.00001 3.13252 D5 -2.79520 0.00000 0.00000 -0.00001 -0.00001 -2.79521 D6 -0.71522 -0.00000 0.00000 -0.00001 -0.00001 -0.71523 D7 1.40802 -0.00000 0.00000 -0.00001 -0.00001 1.40801 D8 3.10170 0.00000 0.00000 -0.00000 -0.00000 3.10170 D9 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D10 -0.99481 -0.00000 0.00000 -0.00000 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0.00000 -0.00820 D29 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D30 -0.90634 -0.00000 0.00000 -0.00001 -0.00001 -0.90634 D31 1.25681 0.00000 0.00000 -0.00001 -0.00001 1.25681 D32 -2.97677 -0.00000 0.00000 -0.00001 -0.00001 -2.97678 D33 -2.97694 -0.00000 0.00000 -0.00001 -0.00001 -2.97695 D34 -0.81379 0.00000 0.00000 -0.00001 -0.00001 -0.81380 D35 1.23581 -0.00000 0.00000 -0.00001 -0.00001 1.23581 D36 1.19012 -0.00000 0.00000 -0.00001 -0.00001 1.19012 D37 -2.92991 0.00000 0.00000 -0.00001 -0.00001 -2.92992 D38 -0.88031 -0.00000 0.00000 -0.00001 -0.00001 -0.88032 D39 1.17239 0.00000 0.00000 0.00000 0.00000 1.17239 D40 -0.91191 -0.00000 0.00000 0.00000 0.00000 -0.91190 D41 -3.01261 0.00000 0.00000 0.00000 0.00000 -3.01261 D42 -3.05965 0.00000 0.00000 0.00000 0.00000 -3.05965 D43 1.13923 -0.00000 0.00000 0.00000 0.00000 1.13924 D44 -0.96147 0.00000 0.00000 0.00000 0.00000 -0.96147 D45 -0.95496 0.00000 0.00000 0.00000 0.00000 -0.95496 D46 -3.03926 -0.00000 0.00000 0.00000 0.00000 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3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000462 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.034487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741946 -1.722635 2.571857 2 9 0 -3.563216 -1.079061 1.751135 3 9 0 -7.003409 -1.085911 -1.415202 4 8 0 -0.861046 0.261855 -1.267174 5 7 0 -2.107440 2.032399 0.712594 6 7 0 1.543003 -1.031347 0.240423 7 7 0 -1.803236 2.730204 -0.401170 8 7 0 -3.486692 3.731673 0.713731 9 7 0 8.625045 0.979009 -1.666868 10 6 0 -1.548493 -0.219654 -0.143555 11 6 0 -0.888585 -1.574654 0.260119 12 6 0 -1.410713 0.799485 1.010343 13 6 0 -3.027493 -0.455805 -0.472254 14 6 0 -0.801798 -2.523259 -0.936558 15 6 0 0.472860 -1.397983 0.874649 16 6 0 -3.961874 -0.871123 0.476133 17 6 0 -3.506016 -0.266392 -1.770079 18 6 0 2.642433 -0.977830 1.065737 19 6 0 -5.299024 -1.089480 0.191688 20 6 0 -4.839461 -0.473279 -2.106995 21 6 0 -3.113925 2.640267 1.359514 22 6 0 2.393889 -1.320024 2.371693 23 6 0 -5.716073 -0.881637 -1.114418 24 6 0 3.935419 -0.568208 0.499874 25 6 0 -2.660040 3.737386 -0.356105 26 6 0 5.118488 -0.609955 1.251167 27 6 0 3.993921 -0.121352 -0.827504 28 6 0 6.324511 -0.212736 0.699329 29 6 0 5.195608 0.277487 -1.389866 30 6 0 6.370492 0.235273 -0.628217 31 6 0 7.613599 0.645367 -1.201648 32 1 0 -1.537093 -2.017812 1.022832 33 1 0 -0.349870 1.024251 1.148862 34 1 0 -1.820102 0.405578 1.940728 35 1 0 -0.139139 -2.106799 -1.696471 36 1 0 -1.790160 -2.680203 -1.376187 37 1 0 -0.406764 -3.491940 -0.619628 38 1 0 -1.040637 1.219561 -1.328188 39 1 0 -2.795515 0.044869 -2.527632 40 1 0 -5.988118 -1.410035 0.963745 41 1 0 -5.199817 -0.323402 -3.118381 42 1 0 -3.530561 2.261987 2.282793 43 1 0 3.076457 -1.352342 3.208770 44 1 0 -2.679268 4.499924 -1.122503 45 1 0 5.103982 -0.963353 2.277100 46 1 0 3.078140 -0.091680 -1.407421 47 1 0 7.235354 -0.249593 1.287365 48 1 0 5.232028 0.623722 -2.417383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429695 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609332 4.267313 6.290231 0.000000 5 N 5.067163 3.588737 6.182385 2.933906 0.000000 6 N 2.560304 5.325223 8.705472 3.118441 4.789073 7 N 5.928290 4.715978 6.529380 2.780365 1.349052 8 N 7.147272 4.921913 6.333149 4.780966 2.188577 9 N 9.349274 12.824668 15.766288 9.521555 11.043447 10 C 3.857268 2.896125 5.667769 1.402481 2.473289 11 C 2.832784 3.101998 6.358982 2.388754 3.834211 12 C 3.665154 2.951437 6.380928 2.403801 1.447121 13 C 5.008008 2.370423 4.134501 2.416697 2.905429 14 C 3.915752 4.115196 6.383969 2.805295 5.017811 15 C 1.748806 4.142445 7.825306 3.020227 4.295548 16 C 5.219488 1.351960 3.588066 3.733348 3.453299 17 C 6.246457 3.614228 3.609614 2.743687 3.661163 18 C 2.536727 6.244206 9.960372 4.387899 5.634491 19 C 6.523757 2.333454 2.342443 4.863129 4.494850 20 C 7.389496 4.108641 2.352991 4.132010 4.657514 21 C 5.947472 3.766780 6.059005 4.199023 1.342021 22 C 1.712039 5.994186 10.134328 5.132085 5.852634 23 C 7.483442 3.589591 1.337697 4.990209 4.985158 24 C 3.977950 7.619459 11.117261 5.178565 6.582139 25 C 7.068119 5.334262 6.576530 4.018177 2.086736 26 C 4.704933 8.708732 12.420807 6.546520 7.712725 27 C 4.969416 8.042195 11.055181 4.889874 6.651102 28 C 6.078749 9.981181 13.522838 7.464892 8.725744 29 C 6.287355 9.403356 12.274996 6.057917 7.799652 30 C 6.764201 10.298901 13.462025 7.259761 8.769423 31 C 8.189407 11.688190 14.720729 8.483572 10.004338 32 H 2.771395 2.348798 6.057480 3.301219 4.101920 33 H 3.280603 3.887447 7.436181 2.584526 2.072618 34 H 3.389942 2.297509 6.352439 3.351280 2.058500 35 H 4.375216 4.966542 6.945469 2.513159 5.177911 36 H 4.787019 3.935419 5.451721 3.087206 5.164522 37 H 3.825644 4.626628 7.066657 3.836230 5.931731 38 H 5.200430 4.596662 6.393546 0.976308 2.442041 39 H 6.453099 4.490037 4.496948 2.319053 3.863002 40 H 6.926579 2.570928 2.606772 5.836015 5.193562 41 H 8.345131 5.192462 2.595223 4.753360 5.457926 42 H 5.849366 3.383242 6.078180 4.871252 2.131551 43 H 2.448003 6.803282 11.093052 6.176053 6.675340 44 H 8.004576 6.337525 7.070037 4.613901 3.127818 45 H 4.437426 8.683914 12.658477 7.045891 7.964096 46 H 4.894126 7.420176 10.130459 3.957505 5.991362 47 H 6.781159 10.840306 14.517082 8.505231 9.634607 48 H 7.110467 9.880908 12.394884 6.211239 8.102402 6 7 8 9 10 6 N 0.000000 7 N 5.075257 0.000000 8 N 6.943214 2.253878 0.000000 9 N 7.604907 10.649776 12.646683 0.000000 10 C 3.219259 2.972024 4.483809 10.356551 0.000000 11 C 2.491624 4.450359 5.925625 10.037113 1.560274 12 C 3.559377 2.423658 3.604913 10.388269 1.545674 13 C 4.661393 3.413870 4.376345 11.801162 1.533379 14 C 3.018141 5.374793 7.004020 10.082886 2.548137 15 C 1.296869 4.883673 6.482077 8.863832 2.551679 16 C 5.512250 4.289398 4.633356 12.901394 2.575428 17 C 5.488157 3.708498 4.706826 12.195258 2.545518 18 C 1.375774 5.972044 7.737538 6.862069 4.427310 19 C 6.842447 5.211718 5.176930 14.199034 3.864643 20 C 6.823317 4.731892 5.241001 13.549752 3.840559 21 C 6.034906 2.196816 1.321802 12.236102 3.590118 22 C 2.312932 6.458249 7.927782 7.773212 4.804130 23 C 7.385946 5.372561 5.440119 14.471865 4.330072 24 C 2.450605 6.680087 8.580352 5.392703 5.532520 25 C 6.384532 1.323087 1.352011 11.691018 4.115688 26 C 3.739421 7.861116 9.653377 4.830702 6.822478 27 C 2.824103 6.474578 8.554576 4.833492 5.585320 28 C 4.872734 8.713913 10.574416 3.508789 7.917998 29 C 4.208612 7.481789 9.578040 3.511396 6.876288 30 C 5.065917 8.549039 10.544654 2.591321 7.946835 31 C 6.460888 9.678021 11.679487 1.162226 9.263463 32 H 3.327502 4.964098 6.078903 10.930896 2.143352 33 H 2.938318 2.724913 4.166429 9.406353 2.157391 34 H 4.033146 3.299797 3.917391 11.065472 2.192925 35 H 2.781682 5.276706 7.148632 9.291610 2.821195 36 H 4.054889 5.497575 6.954001 11.043135 2.762623 37 H 3.255118 6.380669 7.965198 10.132111 3.498291 38 H 3.768597 1.929498 4.057502 9.674605 1.931998 39 H 5.257671 3.566158 4.957488 11.490985 2.703491 40 H 7.575248 6.042996 5.723356 15.039022 4.727937 41 H 7.566266 5.314556 5.836395 13.961733 4.710894 42 H 6.384229 3.225916 2.150316 12.845412 3.996786 43 H 3.356427 7.315070 8.668758 7.745571 5.823334 44 H 7.090847 2.102299 2.147998 11.852455 4.950900 45 H 4.102834 8.277993 9.913984 5.632543 7.118152 46 H 2.440289 5.727426 7.887607 5.655249 4.797861 47 H 5.840384 9.665736 11.451716 3.488294 8.899685 48 H 4.838604 7.615598 9.771352 3.493146 7.201183 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522522 2.527414 0.000000 14 C 1.529516 3.898952 3.073054 0.000000 15 C 1.504125 2.897435 3.867081 2.484244 0.000000 16 C 3.160177 3.095922 1.394631 3.835535 4.483666 17 C 3.561488 3.641034 1.396141 3.619530 4.909840 18 C 3.670601 4.426049 5.897965 4.273203 2.218128 19 C 4.437572 4.399699 2.449942 4.853216 5.820331 20 C 4.735575 4.805625 2.440473 4.677079 6.161658 21 C 4.891458 2.532060 3.598404 6.105725 5.422876 22 C 3.911294 4.562959 6.182742 4.754442 2.436714 23 C 5.066978 5.086935 2.796814 5.184271 6.521188 24 C 4.933703 5.541867 7.031344 5.322291 3.580265 25 C 5.633432 3.472645 4.210863 6.556346 6.140183 26 C 6.164231 6.683934 8.327721 6.595199 4.727009 27 C 5.209018 5.782360 7.038346 5.364696 4.113998 28 C 7.353671 7.807369 9.428238 7.668045 5.973054 29 C 6.570410 7.048188 8.306570 6.634647 5.499052 30 C 7.533869 7.971849 9.424650 7.690664 6.301444 31 C 8.907996 9.292731 10.722753 8.996075 7.712097 32 H 1.094844 2.820158 2.626107 2.152985 2.108568 33 H 2.798997 1.093204 3.462405 4.139812 2.572799 34 H 2.759255 1.090128 2.832359 4.230107 3.105967 35 H 2.161734 4.170159 3.545007 1.090882 2.736351 36 H 2.170846 4.236476 2.701117 1.093053 3.439710 37 H 2.163814 4.699047 4.013484 1.093087 2.718686 38 H 3.217682 2.404609 2.736251 3.770825 3.740949 39 H 3.745770 3.873550 2.128161 3.619628 4.933519 40 H 5.150478 5.082990 3.426069 5.634566 6.461603 41 H 5.618418 5.715291 3.426151 5.379805 7.019849 42 H 5.078490 2.872594 3.902532 6.380357 5.604073 43 H 4.946264 5.440417 7.184144 5.796175 3.496988 44 H 6.482182 4.455503 5.010322 7.272178 6.979243 45 H 6.352383 6.866843 8.598688 6.902111 4.858299 46 H 4.551353 5.175863 6.187558 4.603065 3.701589 47 H 8.295144 8.713884 10.414644 8.643564 6.871715 48 H 7.033049 7.477045 8.553864 6.964437 6.129800 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631432 6.808188 0.000000 19 C 1.384398 2.782244 7.990192 0.000000 20 C 2.756988 1.390824 8.142453 2.423808 0.000000 21 C 3.718769 4.289144 6.805335 4.477666 4.968735 22 C 6.647585 7.285142 1.372732 7.999155 8.549677 23 C 2.367948 2.385953 8.638689 1.386738 1.385790 24 C 7.903135 7.785803 1.469627 9.254276 9.154413 25 C 4.860633 4.329577 7.236790 5.528377 5.054225 26 C 9.117118 9.144836 2.510092 10.482222 10.509837 27 C 8.096684 7.560326 2.478797 9.398662 8.932501 28 C 10.309850 10.136080 3.778534 11.667602 11.514235 29 C 9.415982 8.726891 3.758259 10.700804 10.088634 30 C 10.449952 9.954945 4.270776 11.773055 11.329249 31 C 11.794331 11.171403 5.699850 13.102935 12.535937 32 H 2.737396 3.839853 4.307185 3.962918 4.804896 33 H 4.134196 4.488566 3.601266 5.466092 5.744530 34 H 2.891745 4.130851 4.753277 4.170999 5.125717 35 H 4.567319 3.837757 4.079401 5.587888 4.992990 36 H 3.379378 2.987607 5.339377 4.159417 3.834427 37 H 4.550623 4.618772 4.296372 5.510376 5.565373 38 H 4.019970 2.912287 4.911660 5.076963 4.231231 39 H 3.349931 1.084243 6.597689 3.866395 2.150146 40 H 2.152640 3.865558 8.641968 1.083364 3.409746 41 H 3.840968 2.165672 8.912688 3.399011 1.084077 42 H 3.642311 4.776931 7.076969 4.328107 5.335272 43 H 7.565512 8.324492 2.218383 8.906209 9.575587 44 H 5.748813 4.880638 7.944475 6.311233 5.510753 45 H 9.243470 9.539260 2.743508 10.610720 10.878075 46 H 7.329195 6.596450 2.663009 8.586596 7.957602 47 H 11.243767 11.168047 4.655574 12.610176 12.544834 48 H 9.753708 8.807083 4.626348 10.983868 10.135810 21 22 23 24 25 21 C 0.000000 22 C 6.858894 0.000000 23 C 5.029446 8.838362 0.000000 24 C 7.792723 2.538749 9.790581 0.000000 25 C 2.086392 7.652483 5.590147 7.922810 0.000000 26 C 8.851457 3.030381 11.093129 1.402083 9.054734 27 C 7.932910 3.772503 9.743938 1.401797 7.706314 28 C 9.882285 4.412786 12.194785 2.423614 9.871149 29 C 9.065878 4.954896 10.976530 2.423715 8.645853 30 C 9.984450 5.218408 12.147796 2.801384 9.689653 31 C 11.207986 6.623964 13.417135 4.230479 10.762118 32 H 4.929244 4.214138 4.829348 5.685352 6.023685 33 H 3.208720 3.810401 6.127885 4.617446 3.868193 34 H 2.646813 4.573965 5.115606 6.012515 4.133024 35 H 6.381460 4.856461 5.739512 4.877829 6.504309 36 H 6.127301 5.779530 4.326217 6.384542 6.556120 37 H 6.989255 4.637767 5.936940 5.353134 7.576929 38 H 3.679765 5.651069 5.130345 5.594556 3.147516 39 H 4.684803 7.266102 3.374203 7.405884 4.285857 40 H 4.982225 8.499910 2.161475 9.969976 6.270092 41 H 5.760714 9.423299 2.143365 9.828745 5.529072 42 H 1.081261 6.923714 5.118582 8.181055 3.146171 43 H 7.594834 1.080574 9.809185 2.948016 8.457013 44 H 3.131718 8.474558 6.179275 8.489532 1.081295 45 H 9.020091 2.735099 11.339430 2.163380 9.450438 46 H 7.311712 4.032212 8.834482 2.144710 6.978089 47 H 10.745421 5.075566 13.187399 3.407526 10.794250 48 H 9.380103 5.896476 11.127656 3.407679 8.730894 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806685 6.132896 8.072656 7.511243 8.386433 33 H 5.708242 4.907845 6.802910 6.144519 6.995982 34 H 7.046335 6.460931 8.261847 7.767203 8.585705 35 H 6.210616 4.666828 7.148853 5.851355 7.000126 36 H 7.675827 6.348572 8.731784 7.586111 8.698029 37 H 6.506467 5.547080 7.602821 6.796206 7.734558 38 H 6.923512 5.234071 7.772239 6.307302 7.508902 39 H 8.794291 7.001036 9.677526 8.075064 9.362677 40 H 11.139094 10.223031 12.373531 11.552616 12.568875 41 H 11.209036 9.477012 12.140729 10.555269 11.848422 42 H 9.171605 8.483636 10.283679 9.673297 10.517243 43 H 2.924591 4.318400 4.259794 5.319266 5.300345 44 H 9.620300 8.122479 10.324548 8.939470 10.016473 45 H 1.085191 3.402906 2.131309 3.872301 3.388454 46 H 3.391124 1.084361 3.871947 2.149479 3.399064 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406915 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786521 0.000000 33 H 8.311756 3.267955 0.000000 34 H 9.946192 2.606808 1.780840 0.000000 35 H 8.241615 3.058889 4.236012 4.729365 0.000000 36 H 9.975999 2.501618 4.708852 4.530437 1.776864 37 H 9.043355 2.479591 4.850440 4.872739 1.774776 38 H 8.674186 4.031668 2.578969 3.457737 3.465978 39 H 10.510399 4.294656 4.522939 4.587786 3.518073 40 H 13.925527 4.492716 6.144091 4.650086 6.463187 41 H 12.992152 5.782406 6.599054 6.127681 5.550928 42 H 11.787582 4.886522 3.596468 2.547338 6.813412 43 H 6.635381 5.148400 4.650928 5.354858 5.913599 44 H 10.991223 6.956141 4.760830 5.185096 7.101442 45 H 4.581249 6.840246 5.913374 7.066121 6.677354 46 H 4.599561 5.560260 4.419405 5.954003 3.807248 47 H 2.671929 8.952788 7.692690 9.102605 8.169188 48 H 2.674016 8.039514 6.635971 8.292964 6.068352 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971429 4.806464 0.000000 39 H 3.124513 4.675000 2.428614 0.000000 40 H 4.971062 6.163838 6.053536 4.949664 0.000000 41 H 4.496167 6.265521 4.783755 2.503054 4.297202 42 H 6.390804 7.161691 4.508387 5.347532 4.611206 43 H 6.816818 5.600655 6.644481 8.326978 9.338629 44 H 7.239412 8.323884 3.672628 4.672837 7.087209 45 H 7.988947 6.719606 7.451145 9.300754 11.178511 46 H 5.513781 4.932235 4.323188 5.981082 9.463484 47 H 9.719171 8.517711 8.802929 10.735886 13.278236 48 H 7.830143 7.208784 6.394348 8.049141 11.893690 41 42 43 44 45 41 H 0.000000 42 H 6.216376 0.000000 43 H 10.468442 7.587720 0.000000 44 H 5.796651 4.162824 9.281019 0.000000 45 H 11.648564 9.217277 2.264990 10.098697 0.000000 46 H 8.456102 7.926687 4.785237 7.369651 4.294130 47 H 13.192783 11.099722 4.712141 11.254560 2.455967 48 H 10.498183 10.077625 6.340734 8.904508 4.957154 46 47 48 46 H 0.000000 47 H 4.956736 0.000000 48 H 2.484161 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757836 0.0627614 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8183361086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3444 3148. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3489 3064. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000001250 -0.000001215 2 9 0.000000077 -0.000001081 -0.000000397 3 9 -0.000000158 0.000000258 -0.000000172 4 8 -0.000000140 0.000000536 -0.000000069 5 7 -0.000000201 -0.000000639 0.000001266 6 7 0.000000251 -0.000000148 -0.000000420 7 7 -0.000000183 0.000000241 0.000001491 8 7 -0.000000040 -0.000000312 0.000001716 9 7 -0.000000228 0.000001311 0.000000181 10 6 0.000000302 -0.000000223 0.000000430 11 6 0.000000122 -0.000000062 -0.000000559 12 6 -0.000000007 -0.000000533 0.000000307 13 6 -0.000000053 0.000000198 -0.000000537 14 6 0.000000112 0.000000274 -0.000001291 15 6 0.000000130 -0.000000244 -0.000000369 16 6 -0.000000057 -0.000000574 0.000000373 17 6 -0.000000048 0.000000686 0.000000031 18 6 -0.000000195 -0.000000345 -0.000000669 19 6 -0.000000060 -0.000000385 -0.000000337 20 6 -0.000000425 0.000000671 0.000000164 21 6 0.000000264 -0.000001213 0.000001534 22 6 0.000000398 -0.000001101 -0.000000590 23 6 0.000000468 0.000000380 -0.000000306 24 6 0.000000091 -0.000000035 -0.000000478 25 6 -0.000000464 0.000000026 0.000002184 26 6 0.000000334 -0.000000266 -0.000000557 27 6 -0.000000096 0.000000689 -0.000000345 28 6 -0.000000164 -0.000000087 -0.000000357 29 6 0.000000072 0.000000985 0.000000177 30 6 0.000000042 0.000000740 -0.000000271 31 6 -0.000000180 0.000001032 -0.000000006 32 1 0.000000243 -0.000000702 -0.000000883 33 1 -0.000000078 -0.000000495 0.000000616 34 1 -0.000000002 -0.000001225 0.000000373 35 1 0.000000060 0.000000871 -0.000000988 36 1 0.000000054 0.000000613 -0.000001227 37 1 0.000000107 0.000000296 -0.000001682 38 1 -0.000000053 0.000000677 0.000000705 39 1 -0.000000056 0.000001067 0.000000252 40 1 0.000000168 -0.000000854 -0.000000332 41 1 -0.000000111 0.000001249 0.000000172 42 1 -0.000000208 -0.000001256 0.000001509 43 1 0.000000299 -0.000001412 -0.000000795 44 1 -0.000000319 0.000000375 0.000002438 45 1 0.000000138 -0.000000927 -0.000000621 46 1 -0.000000035 0.000000917 -0.000000132 47 1 0.000000077 -0.000000263 -0.000000400 48 1 -0.000000213 0.000001540 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002438 RMS 0.000000686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000094 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 52 DE= 4.09D-11 DEPred=-3.03D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00134 0.00245 0.00283 0.00315 0.00534 Eigenvalues --- 0.00666 0.00982 0.01258 0.01457 0.01502 Eigenvalues --- 0.01804 0.01892 0.02000 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02183 Eigenvalues --- 0.02190 0.02210 0.02212 0.02226 0.02240 Eigenvalues --- 0.02249 0.02269 0.02278 0.02306 0.02444 Eigenvalues --- 0.02462 0.02518 0.02901 0.03449 0.03907 Eigenvalues --- 0.04839 0.04906 0.05519 0.05560 0.05632 Eigenvalues --- 0.05708 0.05860 0.06100 0.06557 0.06614 Eigenvalues --- 0.07410 0.08136 0.08370 0.09260 0.13003 Eigenvalues --- 0.14353 0.15119 0.15503 0.15967 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16046 0.16079 0.16198 0.16825 0.17422 Eigenvalues --- 0.18281 0.19011 0.20097 0.21879 0.22084 Eigenvalues --- 0.22525 0.22733 0.23201 0.23826 0.24040 Eigenvalues --- 0.24483 0.24684 0.24778 0.24935 0.25003 Eigenvalues --- 0.25106 0.25577 0.25849 0.26593 0.26908 Eigenvalues --- 0.27686 0.28959 0.29386 0.31009 0.31362 Eigenvalues --- 0.32136 0.33094 0.33634 0.34442 0.34516 Eigenvalues --- 0.34535 0.34539 0.34784 0.35044 0.35256 Eigenvalues --- 0.35405 0.35413 0.35424 0.35495 0.35552 Eigenvalues --- 0.35564 0.35629 0.35817 0.35912 0.36032 Eigenvalues --- 0.36255 0.40823 0.41731 0.42446 0.42767 Eigenvalues --- 0.43022 0.44150 0.44941 0.45613 0.46362 Eigenvalues --- 0.46595 0.46788 0.47529 0.47647 0.47707 Eigenvalues --- 0.48912 0.49104 0.49706 0.51322 0.52311 Eigenvalues --- 0.53536 0.53851 0.55885 0.56819 0.60801 Eigenvalues --- 0.64143 0.66197 1.26356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.35370719D-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: 0.38832 0.61168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 -0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 -0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 -0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 -0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 -0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 -0.00000 0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 -0.00000 0.00000 2.04199 R40 2.64955 0.00000 -0.00000 0.00000 -0.00000 2.64955 R41 2.64901 0.00000 -0.00000 0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R48 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04996 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 -0.00000 0.00000 1.87202 A3 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 -0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 0.00000 -0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 0.00000 0.00000 -0.00000 0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 -0.00000 0.00000 1.87352 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 -0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A14 1.92575 -0.00000 -0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 -0.00000 -0.00000 -0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 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1.98245 A37 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 0.00000 0.00000 0.00000 0.00000 2.18989 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15840 -0.00000 -0.00000 -0.00000 -0.00000 2.15840 A42 2.13366 -0.00000 -0.00000 -0.00000 -0.00000 2.13366 A43 2.05312 -0.00000 -0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00019 0.00000 0.00000 0.00000 0.00000 2.00019 A46 2.07481 0.00000 0.00000 -0.00000 0.00000 2.07481 A47 2.20817 -0.00000 -0.00000 -0.00000 -0.00000 2.20817 A48 2.04919 0.00000 0.00000 -0.00000 0.00000 2.04919 A49 2.11135 -0.00000 -0.00000 -0.00000 -0.00000 2.11134 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06781 -0.00000 -0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A53 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A54 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92836 A55 2.14377 0.00000 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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 0.000045 0.000004 NO Predicted change in Energy=-5.180619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722661 2.571856 2 9 0 -3.563212 -1.079039 1.751147 3 9 0 -7.003420 -1.085904 -1.415173 4 8 0 -0.861049 0.261828 -1.267190 5 7 0 -2.107424 2.032400 0.712565 6 7 0 1.542999 -1.031350 0.240427 7 7 0 -1.803221 2.730191 -0.401208 8 7 0 -3.486659 3.731688 0.713692 9 7 0 8.625029 0.979068 -1.666843 10 6 0 -1.548492 -0.219665 -0.143561 11 6 0 -0.888588 -1.574663 0.260124 12 6 0 -1.410703 0.799486 1.010324 13 6 0 -3.027495 -0.455812 -0.472252 14 6 0 -0.801804 -2.523278 -0.936546 15 6 0 0.472857 -1.397993 0.874652 16 6 0 -3.961874 -0.871113 0.476145 17 6 0 -3.506022 -0.266412 -1.770076 18 6 0 2.642430 -0.977841 1.065740 19 6 0 -5.299027 -1.089465 0.191709 20 6 0 -4.839471 -0.473294 -2.106983 21 6 0 -3.113898 2.640286 1.359486 22 6 0 2.393891 -1.320048 2.371693 23 6 0 -5.716080 -0.881634 -1.114398 24 6 0 3.935414 -0.568208 0.499878 25 6 0 -2.660016 3.737381 -0.356149 26 6 0 5.118494 -0.610022 1.251150 27 6 0 3.993901 -0.121275 -0.827474 28 6 0 6.324515 -0.212788 0.699317 29 6 0 5.195586 0.277581 -1.389830 30 6 0 6.370482 0.235302 -0.628203 31 6 0 7.613585 0.645413 -1.201628 32 1 0 -1.537098 -2.017814 1.022840 33 1 0 -0.349858 1.024248 1.148839 34 1 0 -1.820092 0.405589 1.940714 35 1 0 -0.139137 -2.106830 -1.696459 36 1 0 -1.790166 -2.680215 -1.376179 37 1 0 -0.406783 -3.491961 -0.619607 38 1 0 -1.040632 1.219535 -1.328212 39 1 0 -2.795522 0.044836 -2.527636 40 1 0 -5.988119 -1.410007 0.963773 41 1 0 -5.199831 -0.323427 -3.118370 42 1 0 -3.530532 2.262022 2.282773 43 1 0 3.076460 -1.352368 3.208768 44 1 0 -2.679242 4.499910 -1.122556 45 1 0 5.103999 -0.963488 2.277060 46 1 0 3.078112 -0.091553 -1.407375 47 1 0 7.235367 -0.249697 1.287335 48 1 0 5.231995 0.623878 -2.417326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429696 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609345 4.267314 6.290231 0.000000 5 N 5.067185 3.588736 6.182383 2.933906 0.000000 6 N 2.560303 5.325217 8.705473 3.118440 4.789058 7 N 5.928311 4.715977 6.529378 2.780364 1.349053 8 N 7.147293 4.921918 6.333157 4.780968 2.188577 9 N 9.349272 12.824652 15.766289 9.521546 11.043398 10 C 3.857278 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102000 6.358983 2.388754 3.834211 12 C 3.665174 2.951436 6.380926 2.403802 1.447121 13 C 5.008013 2.370424 4.134501 2.416697 2.905430 14 C 3.915743 4.115203 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219489 1.351960 3.588067 3.733348 3.453298 17 C 6.246461 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960373 4.387904 5.634483 19 C 6.523756 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657514 21 C 5.947493 3.766784 6.059010 4.199025 1.342021 22 C 1.712040 5.994183 10.134329 5.132098 5.852645 23 C 7.483442 3.589590 1.337698 4.990209 4.985157 24 C 3.977949 7.619450 11.117262 5.178566 6.582119 25 C 7.068141 5.334264 6.576532 4.018177 2.086736 26 C 4.704933 8.708731 12.420811 6.546533 7.712741 27 C 4.969415 8.042174 11.055179 4.889853 6.651031 28 C 6.078748 9.981177 13.522842 7.464900 8.725746 29 C 6.287354 9.403334 12.274994 6.057897 7.799578 30 C 6.764200 10.298887 13.462026 7.259755 8.769385 31 C 8.189405 11.688174 14.720730 8.483564 10.004294 32 H 2.771392 2.348802 6.057478 3.301219 4.101924 33 H 3.280628 3.887446 7.436180 2.584530 2.072618 34 H 3.389960 2.297504 6.352435 3.351280 2.058501 35 H 4.375203 4.966551 6.945487 2.513159 5.177912 36 H 4.787012 3.935432 5.451730 3.087192 5.164518 37 H 3.825629 4.626631 7.066658 3.836229 5.931731 38 H 5.200446 4.596663 6.393548 0.976308 2.442042 39 H 6.453104 4.490037 4.496949 2.319051 3.863004 40 H 6.926577 2.570928 2.606772 5.836015 5.193560 41 H 8.345133 5.192463 2.595223 4.753359 5.457927 42 H 5.849388 3.383250 6.078187 4.871257 2.131552 43 H 2.448004 6.803280 11.093053 6.176067 6.675353 44 H 8.004598 6.337527 7.070040 4.613901 3.127819 45 H 4.437426 8.683921 12.658482 7.045914 7.964146 46 H 4.894125 7.420147 10.130453 3.957464 5.991253 47 H 6.781159 10.840306 14.517088 8.505246 9.634629 48 H 7.110465 9.880879 12.394880 6.211206 8.102298 6 7 8 9 10 6 N 0.000000 7 N 5.075241 0.000000 8 N 6.943196 2.253878 0.000000 9 N 7.604907 10.649726 12.646614 0.000000 10 C 3.219253 2.972023 4.483813 10.356537 0.000000 11 C 2.491624 4.450357 5.925628 10.037114 1.560273 12 C 3.559361 2.423658 3.604913 10.388233 1.545674 13 C 4.661391 3.413870 4.376352 11.801154 1.533380 14 C 3.018148 5.374789 7.004023 10.082904 2.548136 15 C 1.296870 4.883672 6.482076 8.863832 2.551679 16 C 5.512246 4.289396 4.633362 12.901383 2.575429 17 C 5.488157 3.708498 4.706834 12.195257 2.545518 18 C 1.375774 5.972039 7.737528 6.862069 4.427309 19 C 6.842445 5.211716 5.176936 14.199027 3.864644 20 C 6.823319 4.731891 5.241010 13.549754 3.840560 21 C 6.034889 2.196816 1.321802 12.236042 3.590121 22 C 2.312933 6.458263 7.927791 7.773210 4.804136 23 C 7.385946 5.372559 5.440127 14.471863 4.330072 24 C 2.450605 6.680069 8.580326 5.392702 5.532514 25 C 6.384515 1.323087 1.352011 11.690956 4.115689 26 C 3.739418 7.861136 9.653392 4.830702 6.822485 27 C 2.824106 6.474503 8.554490 4.833491 5.585296 28 C 4.872732 8.713918 10.574414 3.508789 7.918000 29 C 4.208614 7.481709 9.577946 3.511396 6.876265 30 C 5.065917 8.549001 10.544602 2.591321 7.946824 31 C 6.460888 9.677975 11.679425 1.162226 9.263450 32 H 3.327502 4.964099 6.078909 10.930897 2.143352 33 H 2.938299 2.724913 4.166426 9.406312 2.157392 34 H 4.033131 3.299797 3.917393 11.065437 2.192924 35 H 2.781684 5.276705 7.148638 9.291623 2.821198 36 H 4.054893 5.497566 6.954003 11.043148 2.762618 37 H 3.255136 6.380667 7.965201 10.132148 3.498290 38 H 3.768589 1.929497 4.057503 9.674580 1.931998 39 H 5.257672 3.566159 4.957496 11.490986 2.703490 40 H 7.575245 6.042994 5.723362 15.039013 4.727938 41 H 7.566269 5.314556 5.836404 13.961740 4.710895 42 H 6.384214 3.225917 2.150315 12.845353 3.996793 43 H 3.356427 7.315087 8.668770 7.745566 5.823341 44 H 7.090831 2.102299 2.147998 11.852389 4.950901 45 H 4.102828 8.278048 9.914041 5.632544 7.118168 46 H 2.440296 5.727305 7.887479 5.655249 4.797823 47 H 5.840381 9.665763 11.451740 3.488294 8.899693 48 H 4.838608 7.615481 9.771218 3.493145 7.201150 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561488 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426042 5.897964 4.273204 2.218128 19 C 4.437574 4.399697 2.449942 4.853225 5.820330 20 C 4.735576 4.805624 2.440473 4.677084 6.161660 21 C 4.891461 2.532061 3.598409 6.105730 5.422874 22 C 3.911294 4.562968 6.182746 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541850 7.031342 5.322297 3.580265 25 C 5.633433 3.472645 4.210866 6.556346 6.140182 26 C 6.164228 6.683945 8.327727 6.595187 4.727006 27 C 5.209022 5.782304 7.038331 5.364728 4.114000 28 C 7.353669 7.807369 9.428241 7.668040 5.973052 29 C 6.570413 7.048132 8.306556 6.634679 5.499054 30 C 7.533870 7.971819 9.424644 7.690678 6.301444 31 C 8.907997 9.292698 10.722745 8.996090 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105963 35 H 2.161734 4.170158 3.545018 1.090882 2.736348 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873549 2.128160 3.619626 4.933521 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379809 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604073 43 H 4.946264 5.440428 7.184148 5.796171 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979243 45 H 6.352375 6.866880 8.598700 6.902081 4.858294 46 H 4.551361 5.175778 6.187534 4.603120 3.701593 47 H 8.295140 8.713899 10.414651 8.643549 6.871712 48 H 7.033055 7.476968 8.553842 6.964483 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631429 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142456 2.423808 0.000000 21 C 3.718774 4.289151 6.805324 4.477670 4.968741 22 C 6.647585 7.285148 1.372732 7.999155 8.549681 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903130 7.785804 1.469627 9.254273 9.154416 25 C 4.860635 4.329582 7.236782 5.528379 5.054229 26 C 9.117120 9.144843 2.510091 10.482224 10.509844 27 C 8.096668 7.560319 2.478797 9.398651 8.932498 28 C 10.309849 10.136086 3.778534 11.667602 11.514242 29 C 9.415967 8.726884 3.758259 10.700793 10.088632 30 C 10.449943 9.954945 4.270775 11.773049 11.329251 31 C 11.794322 11.171402 5.699850 13.102928 12.535939 32 H 2.737396 3.839851 4.307184 3.962918 4.804894 33 H 4.134195 4.488567 3.601257 5.466090 5.744530 34 H 2.891740 4.130849 4.753268 4.170994 5.125714 35 H 4.567332 3.837769 4.079396 5.587904 4.993006 36 H 3.379389 2.987602 5.339378 4.159430 3.834428 37 H 4.550625 4.618770 4.296381 5.510378 5.565372 38 H 4.019971 2.912290 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642320 4.776940 7.076958 4.328116 5.335282 43 H 7.565513 8.324498 2.218383 8.906208 9.575591 44 H 5.748816 4.880643 7.944469 6.311234 5.510757 45 H 9.243478 9.539271 2.743506 10.610726 10.878084 46 H 7.329172 6.596435 2.663010 8.586580 7.957594 47 H 11.243771 11.168057 4.655574 12.610180 12.544844 48 H 9.753686 8.807071 4.626348 10.983853 10.135804 21 22 23 24 25 21 C 0.000000 22 C 6.858902 0.000000 23 C 5.029451 8.838363 0.000000 24 C 7.792699 2.538749 9.790580 0.000000 25 C 2.086392 7.652495 5.590150 7.922788 0.000000 26 C 8.851470 3.030382 11.093133 1.402083 9.054753 27 C 7.932832 3.772500 9.743932 1.401797 7.706230 28 C 9.882282 4.412785 12.194788 2.423614 9.871152 29 C 9.065795 4.954893 10.976525 2.423714 8.645762 30 C 9.984403 5.218406 12.147795 2.801384 9.689606 31 C 11.207931 6.623962 13.417133 4.230478 10.762062 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810414 6.127884 4.617426 3.868192 34 H 2.646815 4.573971 5.115602 6.012498 4.133025 35 H 6.381466 4.856451 5.739529 4.877829 6.504311 36 H 6.127304 5.779527 4.326225 6.384546 6.556115 37 H 6.989258 4.637764 5.936941 5.353153 7.576929 38 H 3.679767 5.651082 5.130346 5.594549 3.147516 39 H 4.684810 7.266109 3.374203 7.405888 4.285862 40 H 4.982229 8.499907 2.161475 9.969971 6.270094 41 H 5.760721 9.423304 2.143365 9.828750 5.529077 42 H 1.081261 6.923721 5.118590 8.181031 3.146171 43 H 7.594844 1.080574 9.809186 2.948014 8.457029 44 H 3.131719 8.474571 6.179278 8.489510 1.081295 45 H 9.020142 2.735101 11.339436 2.163380 9.450497 46 H 7.311597 4.032210 8.834472 2.144710 6.977960 47 H 10.745440 5.075566 13.187405 3.407525 10.794278 48 H 9.379986 5.896473 11.127648 3.407679 8.730761 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806681 6.132901 8.072654 7.511247 8.386434 33 H 5.708256 4.907778 6.802910 6.144453 6.995948 34 H 7.046342 6.460879 8.261844 7.767151 8.585675 35 H 6.210597 4.666859 7.148841 5.851385 7.000135 36 H 7.675815 6.348597 8.731777 7.586137 8.698039 37 H 6.506457 5.547139 7.602822 6.796265 7.734589 38 H 6.923527 5.234027 7.772247 6.307257 7.508884 39 H 8.794301 7.001030 9.677535 8.075060 9.362679 40 H 11.139094 10.223019 12.373529 11.552604 12.568868 41 H 11.209044 9.477014 12.140738 10.555272 11.848428 42 H 9.171616 8.483562 10.283675 9.673218 10.517198 43 H 2.924593 4.318395 4.259794 5.319260 5.300341 44 H 9.620321 8.122393 10.324552 8.939374 10.016425 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311717 3.267958 0.000000 34 H 9.946159 2.606810 1.780840 0.000000 35 H 8.241626 3.058889 4.236008 4.729364 0.000000 36 H 9.976011 2.501622 4.708847 4.530437 1.776864 37 H 9.043390 2.479587 4.850441 4.872738 1.774776 38 H 8.674164 4.031669 2.578970 3.457737 3.465978 39 H 10.510400 4.294652 4.522940 4.587784 3.518083 40 H 13.925518 4.492717 6.144089 4.650081 6.463202 41 H 12.992158 5.782403 6.599055 6.127678 5.550944 42 H 11.787528 4.886533 3.596467 2.547342 6.813421 43 H 6.635376 5.148399 4.650943 5.354866 5.913588 44 H 10.991164 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840237 5.913420 7.066154 6.677317 46 H 4.599561 5.560269 4.419301 5.953928 3.807309 47 H 2.671930 8.952783 7.692708 9.102617 8.169166 48 H 2.674015 8.039521 6.635881 8.292894 6.068399 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124499 4.674996 2.428616 0.000000 40 H 4.971077 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265520 4.783757 2.503055 4.297202 42 H 6.390814 7.161699 4.508391 5.347540 4.611214 43 H 6.816815 5.600651 6.644496 8.326986 9.338625 44 H 7.239404 8.323883 3.672628 4.672842 7.087211 45 H 7.988918 6.719566 7.451179 9.300767 11.178514 46 H 5.513826 4.932326 4.323110 5.981068 9.463467 47 H 9.719155 8.517696 8.802948 10.735898 13.278237 48 H 7.830182 7.208865 6.394281 8.049130 11.893674 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468447 7.587729 0.000000 44 H 5.796656 4.162823 9.281036 0.000000 45 H 11.648573 9.217325 2.264999 10.098760 0.000000 46 H 8.456099 7.926581 4.785231 7.369517 4.294130 47 H 13.192794 11.099739 4.712143 11.254591 2.455968 48 H 10.498183 10.077516 6.340726 8.904366 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186138606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 4.41D-15 for 1621 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1450 728. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000237 -0.000001254 -0.000000834 2 9 0.000000149 -0.000001094 -0.000000288 3 9 -0.000000025 0.000000294 -0.000000169 4 8 -0.000000088 0.000000584 0.000000227 5 7 -0.000000234 -0.000000404 0.000001269 6 7 0.000000070 -0.000000037 -0.000000588 7 7 -0.000000125 0.000000090 0.000001416 8 7 -0.000000255 -0.000000685 0.000002223 9 7 -0.000000155 0.000001310 0.000000131 10 6 -0.000000048 -0.000000023 0.000000013 11 6 0.000000062 -0.000000184 -0.000000740 12 6 0.000000018 -0.000000645 0.000000519 13 6 -0.000000028 0.000000049 -0.000000047 14 6 0.000000101 0.000000435 -0.000001194 15 6 0.000000137 -0.000000411 -0.000000656 16 6 0.000000093 -0.000000444 -0.000000316 17 6 -0.000000009 0.000000676 0.000000169 18 6 0.000000086 -0.000000398 -0.000000589 19 6 0.000000073 -0.000000417 -0.000000227 20 6 -0.000000062 0.000000777 0.000000016 21 6 -0.000000080 -0.000000870 0.000001527 22 6 0.000000160 -0.000001056 -0.000000668 23 6 -0.000000027 0.000000203 -0.000000078 24 6 0.000000087 -0.000000020 -0.000000419 25 6 -0.000000145 0.000000019 0.000001985 26 6 0.000000067 -0.000000332 -0.000000477 27 6 -0.000000062 0.000000621 -0.000000203 28 6 0.000000030 0.000000016 -0.000000330 29 6 -0.000000088 0.000000979 -0.000000077 30 6 -0.000000044 0.000000684 -0.000000153 31 6 -0.000000050 0.000001062 -0.000000009 32 1 0.000000168 -0.000000618 -0.000000880 33 1 -0.000000011 -0.000000594 0.000000579 34 1 0.000000077 -0.000001071 0.000000320 35 1 0.000000025 0.000000825 -0.000000984 36 1 0.000000098 0.000000581 -0.000001201 37 1 0.000000171 0.000000274 -0.000001678 38 1 -0.000000126 0.000000591 0.000000708 39 1 -0.000000140 0.000001096 0.000000201 40 1 0.000000123 -0.000000839 -0.000000380 41 1 -0.000000145 0.000001256 0.000000117 42 1 -0.000000002 -0.000001328 0.000001283 43 1 0.000000223 -0.000001431 -0.000000783 44 1 -0.000000323 0.000000431 0.000002400 45 1 0.000000157 -0.000000839 -0.000000684 46 1 -0.000000069 0.000000868 -0.000000145 47 1 0.000000081 -0.000000224 -0.000000411 48 1 -0.000000156 0.000001498 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000026 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 DE= -3.64D-12 DEPred=-5.18D-11 R= 7.02D-02 Trust test= 7.02D-02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00121 0.00219 0.00299 0.00328 0.00530 Eigenvalues --- 0.00651 0.00984 0.01259 0.01441 0.01501 Eigenvalues --- 0.01802 0.01891 0.02013 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02175 0.02177 0.02183 Eigenvalues --- 0.02191 0.02211 0.02214 0.02230 0.02240 Eigenvalues --- 0.02249 0.02270 0.02279 0.02306 0.02444 Eigenvalues --- 0.02462 0.02518 0.02901 0.03469 0.03911 Eigenvalues --- 0.04874 0.04910 0.05530 0.05571 0.05635 Eigenvalues --- 0.05709 0.05862 0.06124 0.06563 0.06620 Eigenvalues --- 0.07378 0.08208 0.08374 0.09264 0.13011 Eigenvalues --- 0.14419 0.15073 0.15558 0.15967 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16045 0.16081 0.16200 0.16848 0.17422 Eigenvalues --- 0.18322 0.19054 0.20010 0.21816 0.22083 Eigenvalues --- 0.22517 0.22740 0.23251 0.23827 0.24083 Eigenvalues --- 0.24501 0.24682 0.24782 0.24930 0.25012 Eigenvalues --- 0.25121 0.25581 0.25852 0.26584 0.27034 Eigenvalues --- 0.27681 0.28992 0.29386 0.31013 0.31423 Eigenvalues --- 0.32143 0.33072 0.33684 0.34452 0.34519 Eigenvalues --- 0.34528 0.34546 0.34786 0.35132 0.35241 Eigenvalues --- 0.35406 0.35416 0.35430 0.35501 0.35553 Eigenvalues --- 0.35572 0.35631 0.35812 0.35908 0.36029 Eigenvalues --- 0.36253 0.40964 0.41763 0.42443 0.42645 Eigenvalues --- 0.42996 0.44119 0.44994 0.45621 0.46388 Eigenvalues --- 0.46730 0.46845 0.47587 0.47649 0.47724 Eigenvalues --- 0.48892 0.49191 0.49747 0.51321 0.52465 Eigenvalues --- 0.53526 0.53917 0.55932 0.56823 0.60914 Eigenvalues --- 0.64121 0.66105 1.26477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.22183521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75278 0.24722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 -0.00000 -0.00000 0.00000 -0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 -0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 -0.00000 0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 0.00000 -0.00000 -0.00000 -0.00000 2.50027 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.092465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722652 2.571857 2 9 0 -3.563214 -1.079045 1.751144 3 9 0 -7.003417 -1.085907 -1.415181 4 8 0 -0.861048 0.261836 -1.267185 5 7 0 -2.107431 2.032400 0.712573 6 7 0 1.543000 -1.031349 0.240426 7 7 0 -1.803228 2.730195 -0.401198 8 7 0 -3.486671 3.731683 0.713703 9 7 0 8.625035 0.979049 -1.666851 10 6 0 -1.548492 -0.219662 -0.143559 11 6 0 -0.888587 -1.574660 0.260123 12 6 0 -1.410706 0.799486 1.010329 13 6 0 -3.027494 -0.455810 -0.472253 14 6 0 -0.801801 -2.523272 -0.936549 15 6 0 0.472858 -1.397989 0.874652 16 6 0 -3.961874 -0.871116 0.476142 17 6 0 -3.506020 -0.266407 -1.770077 18 6 0 2.642432 -0.977837 1.065739 19 6 0 -5.299026 -1.089470 0.191703 20 6 0 -4.839468 -0.473290 -2.106987 21 6 0 -3.113908 2.640280 1.359494 22 6 0 2.393891 -1.320040 2.371693 23 6 0 -5.716078 -0.881635 -1.114404 24 6 0 3.935416 -0.568208 0.499877 25 6 0 -2.660025 3.737383 -0.356137 26 6 0 5.118493 -0.610006 1.251154 27 6 0 3.993907 -0.121295 -0.827481 28 6 0 6.324515 -0.212777 0.699319 29 6 0 5.195593 0.277556 -1.389839 30 6 0 6.370486 0.235292 -0.628207 31 6 0 7.613590 0.645398 -1.201634 32 1 0 -1.537096 -2.017813 1.022838 33 1 0 -0.349863 1.024250 1.148845 34 1 0 -1.820095 0.405586 1.940718 35 1 0 -0.139136 -2.106821 -1.696461 36 1 0 -1.790163 -2.680210 -1.376182 37 1 0 -0.406777 -3.491954 -0.619613 38 1 0 -1.040634 1.219543 -1.328205 39 1 0 -2.795520 0.044844 -2.527635 40 1 0 -5.988119 -1.410015 0.963765 41 1 0 -5.199827 -0.323421 -3.118373 42 1 0 -3.530542 2.262012 2.282778 43 1 0 3.076460 -1.352359 3.208769 44 1 0 -2.679253 4.499914 -1.122541 45 1 0 5.103996 -0.963454 2.277070 46 1 0 3.078120 -0.091585 -1.407387 47 1 0 7.235365 -0.249673 1.287342 48 1 0 5.232005 0.623837 -2.417341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429696 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609342 4.267314 6.290231 0.000000 5 N 5.067179 3.588735 6.182383 2.933907 0.000000 6 N 2.560303 5.325220 8.705473 3.118441 4.789063 7 N 5.928306 4.715976 6.529377 2.780365 1.349053 8 N 7.147287 4.921915 6.333153 4.780968 2.188577 9 N 9.349273 12.824657 15.766290 9.521550 11.043416 10 C 3.857275 2.896126 5.667769 1.402481 2.473289 11 C 2.832783 3.102001 6.358983 2.388754 3.834211 12 C 3.665169 2.951436 6.380926 2.403802 1.447121 13 C 5.008011 2.370424 4.134501 2.416697 2.905429 14 C 3.915745 4.115202 6.383976 2.805291 5.017810 15 C 1.748805 4.142444 7.825307 3.020230 4.295547 16 C 5.219489 1.351960 3.588067 3.733348 3.453297 17 C 6.246460 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244202 9.960373 4.387904 5.634487 19 C 6.523757 2.333454 2.342443 4.863129 4.494847 20 C 7.389497 4.108642 2.352991 4.132009 4.657513 21 C 5.947488 3.766781 6.059008 4.199025 1.342021 22 C 1.712040 5.994185 10.134329 5.132095 5.852643 23 C 7.483443 3.589590 1.337698 4.990209 4.985156 24 C 3.977949 7.619453 11.117262 5.178567 6.582127 25 C 7.068135 5.334262 6.576530 4.018177 2.086736 26 C 4.704933 8.708733 12.420811 6.546531 7.712740 27 C 4.969415 8.042181 11.055180 4.889859 6.651052 28 C 6.078749 9.981179 13.522841 7.464899 8.725750 29 C 6.287354 9.403341 12.274995 6.057904 7.799601 30 C 6.764200 10.298892 13.462027 7.259758 8.769399 31 C 8.189406 11.688180 14.720731 8.483567 10.004310 32 H 2.771392 2.348802 6.057479 3.301219 4.101923 33 H 3.280622 3.887446 7.436180 2.584529 2.072618 34 H 3.389955 2.297505 6.352435 3.351280 2.058501 35 H 4.375206 4.966550 6.945483 2.513160 5.177913 36 H 4.787014 3.935430 5.451728 3.087194 5.164518 37 H 3.825634 4.626630 7.066657 3.836229 5.931731 38 H 5.200441 4.596663 6.393547 0.976308 2.442042 39 H 6.453103 4.490037 4.496949 2.319051 3.863003 40 H 6.926578 2.570928 2.606772 5.836015 5.193559 41 H 8.345133 5.192463 2.595223 4.753359 5.457926 42 H 5.849382 3.383247 6.078184 4.871257 2.131551 43 H 2.448004 6.803281 11.093053 6.176064 6.675351 44 H 8.004593 6.337526 7.070037 4.613901 3.127819 45 H 4.437426 8.683920 12.658481 7.045909 7.964136 46 H 4.894126 7.420156 10.130456 3.957476 5.991284 47 H 6.781159 10.840307 14.517087 8.505243 9.634627 48 H 7.110465 9.880888 12.394882 6.211216 8.102329 6 7 8 9 10 6 N 0.000000 7 N 5.075247 0.000000 8 N 6.943203 2.253878 0.000000 9 N 7.604907 10.649744 12.646638 0.000000 10 C 3.219255 2.972023 4.483812 10.356543 0.000000 11 C 2.491624 4.450358 5.925627 10.037114 1.560273 12 C 3.559367 2.423658 3.604913 10.388245 1.545674 13 C 4.661392 3.413869 4.376349 11.801158 1.533380 14 C 3.018145 5.374790 7.004022 10.082898 2.548136 15 C 1.296870 4.883672 6.482076 8.863832 2.551679 16 C 5.512248 4.289396 4.633359 12.901388 2.575429 17 C 5.488157 3.708498 4.706831 12.195258 2.545518 18 C 1.375774 5.972042 7.737533 6.862069 4.427310 19 C 6.842447 5.211715 5.176932 14.199030 3.864644 20 C 6.823319 4.731891 5.241007 13.549755 3.840559 21 C 6.034895 2.196816 1.321802 12.236062 3.590120 22 C 2.312932 6.458260 7.927790 7.773211 4.804135 23 C 7.385946 5.372558 5.440123 14.471865 4.330072 24 C 2.450605 6.680077 8.580336 5.392703 5.532517 25 C 6.384521 1.323087 1.352011 11.690978 4.115689 26 C 3.739418 7.861134 9.653392 4.830702 6.822484 27 C 2.824105 6.474526 8.554516 4.833491 5.585303 28 C 4.872733 8.713921 10.574420 3.508789 7.918001 29 C 4.208614 7.481734 9.577974 3.511396 6.876272 30 C 5.065917 8.549015 10.544620 2.591321 7.946828 31 C 6.460888 9.677992 11.679447 1.162226 9.263455 32 H 3.327502 4.964099 6.078908 10.930897 2.143352 33 H 2.938306 2.724913 4.166426 9.406326 2.157392 34 H 4.033136 3.299797 3.917393 11.065449 2.192924 35 H 2.781682 5.276706 7.148637 9.291617 2.821198 36 H 4.054891 5.497567 6.954001 11.043143 2.762618 37 H 3.255131 6.380667 7.965200 10.132138 3.498290 38 H 3.768592 1.929497 4.057504 9.674589 1.931998 39 H 5.257672 3.566159 4.957494 11.490986 2.703490 40 H 7.575247 6.042994 5.723358 15.039017 4.727937 41 H 7.566269 5.314555 5.836401 13.961739 4.710895 42 H 6.384220 3.225917 2.150315 12.845373 3.996792 43 H 3.356427 7.315084 8.668768 7.745567 5.823340 44 H 7.090837 2.102299 2.147998 11.852412 4.950901 45 H 4.102830 8.278037 9.914030 5.632543 7.118164 46 H 2.440295 5.727339 7.887515 5.655249 4.797834 47 H 5.840382 9.665761 11.451739 3.488294 8.899692 48 H 4.838607 7.615515 9.771257 3.493146 7.201160 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073057 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835541 4.483665 17 C 3.561488 3.641034 1.396141 3.619532 4.909841 18 C 3.670600 4.426045 5.897965 4.273203 2.218128 19 C 4.437574 4.399697 2.449942 4.853223 5.820331 20 C 4.735576 4.805624 2.440473 4.677082 6.161659 21 C 4.891461 2.532061 3.598407 6.105728 5.422875 22 C 3.911294 4.562966 6.182745 4.754439 2.436714 23 C 5.066979 5.086933 2.796814 5.184276 6.521188 24 C 4.933703 5.541856 7.031343 5.322295 3.580265 25 C 5.633433 3.472645 4.210865 6.556346 6.140182 26 C 6.164229 6.683944 8.327726 6.595189 4.727007 27 C 5.209021 5.782321 7.038336 5.364719 4.113999 28 C 7.353670 7.807372 9.428241 7.668040 5.973052 29 C 6.570412 7.048149 8.306561 6.634670 5.499053 30 C 7.533870 7.971830 9.424647 7.690673 6.301444 31 C 8.907997 9.292710 10.722748 8.996085 7.712097 32 H 1.094844 2.820161 2.626107 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139811 2.572799 34 H 2.759254 1.090128 2.832356 4.230106 3.105964 35 H 2.161734 4.170159 3.545016 1.090882 2.736348 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770822 3.740950 39 H 3.745768 3.873550 2.128160 3.619626 4.933520 40 H 5.150480 5.082988 3.426069 5.634574 6.461603 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078495 2.872597 3.902539 6.380363 5.604074 43 H 4.946264 5.440426 7.184147 5.796172 3.496988 44 H 6.482182 4.455503 5.010324 7.272176 6.979243 45 H 6.352377 6.866872 8.598698 6.902088 4.858295 46 H 4.551359 5.175802 6.187541 4.603106 3.701592 47 H 8.295141 8.713898 10.414650 8.643552 6.871713 48 H 7.033053 7.476991 8.553849 6.964471 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631430 6.808190 0.000000 19 C 1.384398 2.782244 7.990191 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718771 4.289149 6.805329 4.477668 4.968739 22 C 6.647586 7.285146 1.372732 7.999155 8.549681 23 C 2.367948 2.385952 8.638690 1.386738 1.385789 24 C 7.903132 7.785804 1.469627 9.254274 9.154416 25 C 4.860633 4.329580 7.236786 5.528377 5.054227 26 C 9.117121 9.144842 2.510092 10.482224 10.509843 27 C 8.096673 7.560321 2.478797 9.398654 8.932500 28 C 10.309851 10.136085 3.778534 11.667603 11.514241 29 C 9.415972 8.726887 3.758259 10.700797 10.088633 30 C 10.449947 9.954946 4.270776 11.773052 11.329252 31 C 11.794326 11.171403 5.699850 13.102931 12.535940 32 H 2.737397 3.839852 4.307184 3.962919 4.804895 33 H 4.134195 4.488567 3.601262 5.466091 5.744530 34 H 2.891741 4.130850 4.753272 4.170995 5.125714 35 H 4.567329 3.837767 4.079396 5.587901 4.993003 36 H 3.379386 2.987602 5.339377 4.159428 3.834427 37 H 4.550624 4.618769 4.296379 5.510377 5.565371 38 H 4.019971 2.912289 4.911661 5.076964 4.231232 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641966 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642317 4.776938 7.076963 4.328112 5.335279 43 H 7.565513 8.324497 2.218383 8.906209 9.575590 44 H 5.748814 4.880641 7.944472 6.311232 5.510755 45 H 9.243477 9.539269 2.743506 10.610725 10.878083 46 H 7.329179 6.596440 2.663010 8.586585 7.957597 47 H 11.243771 11.168055 4.655574 12.610180 12.544842 48 H 9.753693 8.807075 4.626348 10.983858 10.135806 21 22 23 24 25 21 C 0.000000 22 C 6.858901 0.000000 23 C 5.029448 8.838364 0.000000 24 C 7.792708 2.538749 9.790581 0.000000 25 C 2.086392 7.652493 5.590148 7.922797 0.000000 26 C 8.851470 3.030382 11.093132 1.402083 9.054751 27 C 7.932855 3.772501 9.743935 1.401797 7.706256 28 C 9.882286 4.412785 12.194788 2.423614 9.871156 29 C 9.065820 4.954894 10.976527 2.423714 8.645790 30 C 9.984420 5.218407 12.147796 2.801384 9.689623 31 C 11.207950 6.623962 13.417135 4.230478 10.762082 32 H 4.929250 4.214137 4.829347 5.685352 6.023688 33 H 3.208718 3.810412 6.127884 4.617434 3.868192 34 H 2.646815 4.573970 5.115603 6.012504 4.133025 35 H 6.381465 4.856452 5.739526 4.877827 6.504311 36 H 6.127302 5.779528 4.326223 6.384544 6.556115 37 H 6.989257 4.637765 5.936940 5.353148 7.576929 38 H 3.679767 5.651079 5.130345 5.594552 3.147517 39 H 4.684808 7.266107 3.374203 7.405887 4.285861 40 H 4.982226 8.499908 2.161475 9.969973 6.270091 41 H 5.760718 9.423303 2.143365 9.828750 5.529075 42 H 1.081261 6.923721 5.118587 8.181040 3.146171 43 H 7.594843 1.080574 9.809186 2.948015 8.457026 44 H 3.131719 8.474569 6.179275 8.489519 1.081295 45 H 9.020132 2.735100 11.339435 2.163380 9.450485 46 H 7.311630 4.032211 8.834475 2.144710 6.977997 47 H 10.745440 5.075566 13.187404 3.407525 10.794275 48 H 9.380020 5.896473 11.127651 3.407679 8.730800 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806681 6.132899 8.072654 7.511246 8.386434 33 H 5.708255 4.907798 6.802913 6.144473 6.995960 34 H 7.046342 6.460894 8.261847 7.767167 8.585685 35 H 6.210600 4.666849 7.148842 5.851376 7.000131 36 H 7.675817 6.348589 8.731777 7.586129 8.698035 37 H 6.506459 5.547124 7.602821 6.796250 7.734581 38 H 6.923525 5.234040 7.772246 6.307271 7.508891 39 H 8.794299 7.001032 9.677533 8.075062 9.362679 40 H 11.139095 10.223023 12.373531 11.552608 12.568871 41 H 11.209043 9.477014 12.140736 10.555272 11.848427 42 H 9.171617 8.483585 10.283680 9.673242 10.517214 43 H 2.924593 4.318396 4.259794 5.319261 5.300342 44 H 9.620320 8.122419 10.324556 8.939404 10.016443 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871947 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311731 3.267958 0.000000 34 H 9.946170 2.606810 1.780840 0.000000 35 H 8.241621 3.058889 4.236010 4.729364 0.000000 36 H 9.976007 2.501621 4.708848 4.530437 1.776864 37 H 9.043380 2.479588 4.850442 4.872738 1.774776 38 H 8.674172 4.031669 2.578970 3.457737 3.465979 39 H 10.510401 4.294653 4.522940 4.587785 3.518081 40 H 13.925522 4.492718 6.144089 4.650082 6.463199 41 H 12.992158 5.782404 6.599055 6.127678 5.550941 42 H 11.787547 4.886531 3.596468 2.547342 6.813419 43 H 6.635377 5.148399 4.650940 5.354865 5.913590 44 H 10.991186 6.956144 4.760829 5.185097 7.101445 45 H 4.581250 6.840238 5.913411 7.066147 6.677324 46 H 4.599561 5.560267 4.419330 5.953949 3.807292 47 H 2.671930 8.952784 7.692707 9.102616 8.169170 48 H 2.674016 8.039519 6.635907 8.292914 6.068386 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971419 4.806463 0.000000 39 H 3.124501 4.674996 2.428616 0.000000 40 H 4.971074 6.163840 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390811 7.161697 4.508391 5.347538 4.611210 43 H 6.816816 5.600653 6.644492 8.326984 9.338627 44 H 7.239405 8.323883 3.672628 4.672842 7.087208 45 H 7.988925 6.719576 7.451171 9.300764 11.178514 46 H 5.513813 4.932303 4.323131 5.981072 9.463472 47 H 9.719158 8.517700 8.802945 10.735895 13.278238 48 H 7.830171 7.208844 6.394300 8.049134 11.893679 41 42 43 44 45 41 H 0.000000 42 H 6.216382 0.000000 43 H 10.468446 7.587728 0.000000 44 H 5.796654 4.162824 9.281033 0.000000 45 H 11.648571 9.217316 2.264997 10.098747 0.000000 46 H 8.456101 7.926611 4.785232 7.369555 4.294130 47 H 13.192792 11.099739 4.712142 11.254588 2.455968 48 H 10.498183 10.077548 6.340728 8.904407 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757834 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8184629612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1636 1443. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3377 2499. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 -0.000001252 -0.000000864 2 9 0.000000150 -0.000001092 -0.000000307 3 9 0.000000008 0.000000298 -0.000000153 4 8 -0.000000103 0.000000589 0.000000189 5 7 -0.000000092 -0.000000514 0.000001155 6 7 0.000000094 -0.000000040 -0.000000514 7 7 -0.000000189 0.000000107 0.000001483 8 7 -0.000000212 -0.000000516 0.000002083 9 7 -0.000000161 0.000001328 0.000000139 10 6 0.000000047 -0.000000027 0.000000054 11 6 0.000000102 -0.000000175 -0.000000685 12 6 -0.000000007 -0.000000588 0.000000495 13 6 0.000000021 0.000000075 -0.000000066 14 6 0.000000112 0.000000410 -0.000001197 15 6 0.000000137 -0.000000418 -0.000000665 16 6 0.000000026 -0.000000491 -0.000000153 17 6 -0.000000105 0.000000673 0.000000039 18 6 0.000000075 -0.000000384 -0.000000613 19 6 0.000000053 -0.000000404 -0.000000257 20 6 -0.000000104 0.000000755 0.000000069 21 6 -0.000000058 -0.000000880 0.000001521 22 6 0.000000219 -0.000001056 -0.000000727 23 6 0.000000011 0.000000236 -0.000000167 24 6 0.000000054 -0.000000029 -0.000000418 25 6 -0.000000219 -0.000000026 0.000002048 26 6 0.000000037 -0.000000357 -0.000000507 27 6 -0.000000081 0.000000628 -0.000000159 28 6 0.000000018 -0.000000056 -0.000000206 29 6 -0.000000214 0.000000999 -0.000000112 30 6 -0.000000106 0.000000671 -0.000000126 31 6 0.000000120 0.000001104 -0.000000093 32 1 0.000000155 -0.000000620 -0.000000886 33 1 -0.000000019 -0.000000595 0.000000582 34 1 0.000000061 -0.000001101 0.000000341 35 1 0.000000035 0.000000835 -0.000000992 36 1 0.000000078 0.000000582 -0.000001208 37 1 0.000000162 0.000000283 -0.000001676 38 1 -0.000000123 0.000000596 0.000000714 39 1 -0.000000115 0.000001091 0.000000211 40 1 0.000000127 -0.000000836 -0.000000368 41 1 -0.000000130 0.000001250 0.000000142 42 1 -0.000000045 -0.000001349 0.000001364 43 1 0.000000231 -0.000001431 -0.000000777 44 1 -0.000000322 0.000000398 0.000002430 45 1 0.000000169 -0.000000865 -0.000000694 46 1 -0.000000051 0.000000895 -0.000000136 47 1 0.000000114 -0.000000240 -0.000000423 48 1 -0.000000142 0.000001541 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000031 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 DE= -2.91D-11 DEPred=-5.09D-12 R= 5.72D+00 Trust test= 5.72D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00132 0.00234 0.00288 0.00318 0.00535 Eigenvalues --- 0.00661 0.00983 0.01260 0.01450 0.01502 Eigenvalues --- 0.01804 0.01893 0.02002 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02175 0.02176 0.02183 Eigenvalues --- 0.02190 0.02210 0.02213 0.02226 0.02240 Eigenvalues --- 0.02249 0.02269 0.02278 0.02306 0.02444 Eigenvalues --- 0.02461 0.02519 0.02902 0.03457 0.03909 Eigenvalues --- 0.04854 0.04907 0.05521 0.05561 0.05632 Eigenvalues --- 0.05709 0.05864 0.06102 0.06559 0.06616 Eigenvalues --- 0.07402 0.08140 0.08371 0.09261 0.13015 Eigenvalues --- 0.14372 0.15106 0.15493 0.15967 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16047 0.16081 0.16202 0.16827 0.17425 Eigenvalues --- 0.18304 0.19011 0.20092 0.21844 0.22085 Eigenvalues --- 0.22519 0.22734 0.23216 0.23834 0.24050 Eigenvalues --- 0.24512 0.24682 0.24785 0.24944 0.25005 Eigenvalues --- 0.25112 0.25581 0.25849 0.26589 0.26942 Eigenvalues --- 0.27681 0.28974 0.29386 0.31009 0.31382 Eigenvalues --- 0.32151 0.33088 0.33668 0.34443 0.34518 Eigenvalues --- 0.34533 0.34541 0.34787 0.35052 0.35254 Eigenvalues --- 0.35406 0.35416 0.35430 0.35497 0.35553 Eigenvalues --- 0.35566 0.35629 0.35817 0.35911 0.36032 Eigenvalues --- 0.36260 0.40922 0.41765 0.42448 0.42725 Eigenvalues --- 0.42993 0.44152 0.44991 0.45620 0.46360 Eigenvalues --- 0.46618 0.46793 0.47530 0.47647 0.47711 Eigenvalues --- 0.48923 0.49106 0.49717 0.51314 0.52344 Eigenvalues --- 0.53511 0.53882 0.55880 0.56843 0.60870 Eigenvalues --- 0.64082 0.66159 1.26388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.92083776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31938882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 -0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 -0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 -0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 -0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 -0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 -0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15840 -0.00000 0.00000 -0.00000 -0.00000 2.15840 A42 2.13366 -0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 -0.00000 0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09638 A45 2.00019 0.00000 0.00000 0.00000 0.00000 2.00020 A46 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 -0.00000 0.00000 -0.00000 -0.00000 2.11134 A50 2.12265 0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06781 0.00000 0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A53 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 -0.00000 0.00000 0.00000 0.00000 1.92836 A55 2.14378 0.00000 0.00000 0.00000 0.00000 2.14378 A56 2.21103 -0.00000 0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A58 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A59 2.25243 -0.00000 0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 -0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 -0.00000 0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 -0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 -0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A71 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A79 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A80 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A81 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A82 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A83 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D2 3.12627 -0.00000 0.00000 -0.00000 -0.00000 3.12627 D3 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13252 0.00000 0.00000 -0.00001 -0.00001 3.13251 D5 -2.79521 -0.00000 0.00000 0.00000 0.00000 -2.79520 D6 -0.71522 0.00000 0.00000 0.00001 0.00001 -0.71522 D7 1.40801 0.00000 0.00000 0.00000 0.00000 1.40802 D8 3.10170 -0.00000 0.00000 0.00000 0.00000 3.10170 D9 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D10 -0.99481 0.00000 0.00000 -0.00000 -0.00000 -0.99481 D11 1.08858 0.00000 0.00000 0.00000 0.00000 1.08858 D12 -3.13180 0.00000 0.00000 0.00000 0.00000 -3.13180 D13 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 D14 -2.10462 0.00000 0.00000 0.00000 0.00000 -2.10461 D15 -0.04182 0.00000 0.00000 0.00000 0.00000 -0.04181 D16 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D17 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D18 -3.10138 0.00000 0.00000 -0.00000 -0.00000 -3.10139 D19 0.04696 0.00000 0.00000 -0.00000 -0.00000 0.04695 D20 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D21 -3.12500 0.00000 0.00000 0.00000 0.00000 -3.12500 D22 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D23 -3.13379 0.00000 0.00000 0.00000 0.00000 -3.13379 D24 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D25 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D26 0.00890 0.00000 0.00000 -0.00000 -0.00000 0.00890 D27 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D30 -0.90634 0.00000 0.00000 0.00000 0.00000 -0.90633 D31 1.25681 0.00000 0.00000 0.00000 0.00000 1.25682 D32 -2.97677 0.00000 0.00000 0.00001 0.00001 -2.97677 D33 -2.97694 0.00000 0.00000 0.00000 0.00000 -2.97694 D34 -0.81379 0.00000 0.00000 0.00000 0.00000 -0.81379 D35 1.23581 0.00000 0.00000 0.00000 0.00000 1.23581 D36 1.19012 0.00000 0.00000 0.00000 0.00000 1.19012 D37 -2.92992 -0.00000 0.00000 0.00000 0.00000 -2.92991 D38 -0.88031 0.00000 0.00000 0.00000 0.00000 -0.88031 D39 1.17239 -0.00000 0.00000 -0.00000 -0.00000 1.17239 D40 -0.91191 0.00000 0.00000 -0.00000 -0.00000 -0.91191 D41 -3.01261 -0.00000 0.00000 -0.00000 -0.00000 -3.01261 D42 -3.05965 -0.00000 0.00000 -0.00000 -0.00000 -3.05966 D43 1.13923 0.00000 0.00000 -0.00000 -0.00000 1.13923 D44 -0.96147 -0.00000 0.00000 -0.00000 -0.00000 -0.96147 D45 -0.95496 -0.00000 0.00000 -0.00000 -0.00000 -0.95496 D46 -3.03925 0.00000 0.00000 -0.00000 -0.00000 -3.03926 D47 1.14323 -0.00000 0.00000 -0.00000 -0.00000 1.14322 D48 -3.08486 0.00000 0.00000 0.00000 0.00000 -3.08486 D49 0.06345 0.00000 0.00000 0.00000 0.00000 0.06345 D50 1.13851 0.00000 0.00000 0.00000 0.00000 1.13851 D51 -1.99636 0.00000 0.00000 0.00000 0.00000 -1.99636 D52 -0.97386 -0.00000 0.00000 0.00000 0.00000 -0.97386 D53 2.17445 -0.00000 0.00000 0.00000 0.00000 2.17445 D54 1.12449 0.00000 0.00000 0.00000 0.00000 1.12449 D55 -0.97662 0.00000 0.00000 0.00000 0.00000 -0.97662 D56 -3.06792 0.00000 0.00000 0.00000 0.00000 -3.06792 D57 -1.06613 -0.00000 0.00000 0.00000 0.00000 -1.06613 D58 3.11594 -0.00000 0.00000 0.00000 0.00000 3.11594 D59 1.02464 -0.00000 0.00000 0.00000 0.00000 1.02464 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06425 0.00000 0.00000 0.00000 0.00000 1.06425 D62 -1.02705 0.00000 0.00000 0.00000 0.00000 -1.02705 D63 1.93084 0.00000 0.00000 0.00002 0.00002 1.93086 D64 -1.23523 0.00000 0.00000 0.00001 0.00001 -1.23521 D65 -2.17802 0.00000 0.00000 0.00002 0.00002 -2.17800 D66 0.93910 0.00000 0.00000 0.00001 0.00001 0.93911 D67 -0.10773 0.00000 0.00000 0.00002 0.00002 -0.10771 D68 3.00939 0.00000 0.00000 0.00001 0.00001 3.00940 D69 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D70 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D71 3.13637 -0.00000 0.00000 -0.00000 -0.00000 3.13637 D72 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D73 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D74 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13901 0.00000 0.00000 0.00000 0.00000 -3.13901 D78 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D79 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D80 -3.13916 0.00000 0.00000 -0.00000 -0.00000 -3.13916 D81 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D82 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D83 3.13223 -0.00000 0.00000 -0.00000 -0.00000 3.13223 D84 -0.00867 -0.00000 0.00000 0.00000 0.00000 -0.00867 D85 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13445 0.00000 0.00000 0.00001 0.00001 -3.13444 D87 3.13821 -0.00000 0.00000 -0.00001 -0.00001 3.13821 D88 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D89 -3.03705 0.00000 0.00000 0.00007 0.00007 -3.03698 D90 0.10534 0.00000 0.00000 0.00007 0.00007 0.10541 D91 0.11032 0.00000 0.00000 0.00007 0.00007 0.11039 D92 -3.03048 0.00000 0.00000 0.00007 0.00007 -3.03041 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D99 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D102 0.01416 0.00000 0.00000 0.00001 0.00001 0.01417 D103 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D104 -3.12822 0.00000 0.00000 0.00001 0.00001 -3.12821 D105 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D106 -0.00284 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D107 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13951 D109 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D111 3.13085 0.00000 0.00000 -0.00001 -0.00001 3.13084 D112 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13968 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.696045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722669 2.571860 2 9 0 -3.563210 -1.079025 1.751156 3 9 0 -7.003424 -1.085906 -1.415158 4 8 0 -0.861050 0.261811 -1.267198 5 7 0 -2.107414 2.032403 0.712545 6 7 0 1.542996 -1.031353 0.240432 7 7 0 -1.803208 2.730183 -0.401234 8 7 0 -3.486640 3.731698 0.713661 9 7 0 8.625018 0.979105 -1.666831 10 6 0 -1.548491 -0.219672 -0.143564 11 6 0 -0.888591 -1.574668 0.260130 12 6 0 -1.410697 0.799488 1.010313 13 6 0 -3.027496 -0.455817 -0.472249 14 6 0 -0.801808 -2.523291 -0.936533 15 6 0 0.472855 -1.397997 0.874658 16 6 0 -3.961874 -0.871108 0.476153 17 6 0 -3.506025 -0.266426 -1.770074 18 6 0 2.642428 -0.977846 1.065742 19 6 0 -5.299028 -1.089459 0.191721 20 6 0 -4.839475 -0.473307 -2.106977 21 6 0 -3.113884 2.640298 1.359462 22 6 0 2.393891 -1.320056 2.371696 23 6 0 -5.716084 -0.881637 -1.114387 24 6 0 3.935410 -0.568209 0.499881 25 6 0 -2.659998 3.737379 -0.356182 26 6 0 5.118501 -0.610084 1.251132 27 6 0 3.993885 -0.121207 -0.827448 28 6 0 6.324521 -0.212840 0.699302 29 6 0 5.195567 0.277658 -1.389802 30 6 0 6.370474 0.235320 -0.628195 31 6 0 7.613575 0.645441 -1.201617 32 1 0 -1.537101 -2.017813 1.022849 33 1 0 -0.349852 1.024247 1.148826 34 1 0 -1.820087 0.405599 1.940707 35 1 0 -0.139139 -2.106850 -1.696447 36 1 0 -1.790170 -2.680227 -1.376166 37 1 0 -0.406791 -3.491973 -0.619587 38 1 0 -1.040627 1.219519 -1.328226 39 1 0 -2.795526 0.044813 -2.527638 40 1 0 -5.988120 -1.409992 0.963789 41 1 0 -5.199837 -0.323448 -3.118364 42 1 0 -3.530520 2.262044 2.282752 43 1 0 3.076462 -1.352373 3.208769 44 1 0 -2.679221 4.499901 -1.122594 45 1 0 5.104016 -0.963609 2.277022 46 1 0 3.078087 -0.091440 -1.407334 47 1 0 7.235382 -0.249797 1.287304 48 1 0 5.231966 0.624009 -2.417281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609352 4.267315 6.290230 0.000000 5 N 5.067196 3.588738 6.182385 2.933906 0.000000 6 N 2.560303 5.325213 8.705472 3.118438 4.789048 7 N 5.928322 4.715979 6.529382 2.780363 1.349053 8 N 7.147306 4.921922 6.333162 4.780967 2.188577 9 N 9.349271 12.824642 15.766287 9.521538 11.043367 10 C 3.857284 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665185 2.951436 6.380926 2.403803 1.447121 13 C 5.008016 2.370424 4.134501 2.416696 2.905430 14 C 3.915738 4.115206 6.383980 2.805288 5.017810 15 C 1.748805 4.142441 7.825306 3.020234 4.295546 16 C 5.219491 1.351960 3.588067 3.733348 3.453300 17 C 6.246464 3.614229 3.609614 2.743686 3.661165 18 C 2.536726 6.244196 9.960372 4.387906 5.634479 19 C 6.523757 2.333454 2.342443 4.863129 4.494850 20 C 7.389500 4.108642 2.352991 4.132009 4.657515 21 C 5.947506 3.766787 6.059013 4.199025 1.342021 22 C 1.712040 5.994183 10.134329 5.132104 5.852650 23 C 7.483443 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619444 11.117261 5.178564 6.582107 25 C 7.068152 5.334268 6.576539 4.018176 2.086736 26 C 4.704932 8.708734 12.420813 6.546543 7.712760 27 C 4.969414 8.042158 11.055173 4.889833 6.650975 28 C 6.078748 9.981177 13.522844 7.464907 8.725756 29 C 6.287352 9.403318 12.274989 6.057878 7.799521 30 C 6.764198 10.298879 13.462025 7.259750 8.769360 31 C 8.189404 11.688165 14.720728 8.483557 10.004265 32 H 2.771391 2.348802 6.057476 3.301219 4.101925 33 H 3.280640 3.887445 7.436180 2.584531 2.072618 34 H 3.389971 2.297503 6.352433 3.351280 2.058501 35 H 4.375198 4.966554 6.945493 2.513158 5.177912 36 H 4.787009 3.935437 5.451733 3.087187 5.164517 37 H 3.825621 4.626632 7.066659 3.836228 5.931730 38 H 5.200453 4.596664 6.393551 0.976308 2.442040 39 H 6.453107 4.490037 4.496949 2.319050 3.863004 40 H 6.926577 2.570928 2.606772 5.836015 5.193561 41 H 8.345135 5.192463 2.595223 4.753359 5.457928 42 H 5.849401 3.383254 6.078188 4.871257 2.131552 43 H 2.448005 6.803279 11.093053 6.176073 6.675359 44 H 8.004609 6.337531 7.070048 4.613899 3.127819 45 H 4.437425 8.683932 12.658486 7.045932 7.964195 46 H 4.894123 7.420123 10.130444 3.957427 5.991162 47 H 6.781159 10.840312 14.517092 8.505258 9.634657 48 H 7.110464 9.880856 12.394872 6.211177 8.102215 6 7 8 9 10 6 N 0.000000 7 N 5.075231 0.000000 8 N 6.943186 2.253878 0.000000 9 N 7.604908 10.649690 12.646571 0.000000 10 C 3.219249 2.972023 4.483813 10.356528 0.000000 11 C 2.491624 4.450357 5.925629 10.037115 1.560273 12 C 3.559353 2.423657 3.604913 10.388211 1.545673 13 C 4.661389 3.413872 4.376354 11.801148 1.533380 14 C 3.018150 5.374788 7.004024 10.082914 2.548136 15 C 1.296870 4.883670 6.482075 8.863833 2.551679 16 C 5.512244 4.289399 4.633366 12.901376 2.575429 17 C 5.488156 3.708501 4.706837 12.195253 2.545518 18 C 1.375774 5.972033 7.737522 6.862069 4.427308 19 C 6.842443 5.211719 5.176941 14.199021 3.864644 20 C 6.823318 4.731895 5.241014 13.549752 3.840560 21 C 6.034880 2.196816 1.321802 12.236005 3.590122 22 C 2.312933 6.458268 7.927796 7.773208 4.804139 23 C 7.385945 5.372563 5.440132 14.471860 4.330072 24 C 2.450605 6.680055 8.580311 5.392702 5.532510 25 C 6.384505 1.323087 1.352011 11.690913 4.115690 26 C 3.739415 7.861155 9.653414 4.830702 6.822491 27 C 2.824109 6.474440 8.554423 4.833492 5.585277 28 C 4.872731 8.713928 10.574425 3.508789 7.918003 29 C 4.208616 7.481644 9.577874 3.511396 6.876247 30 C 5.065918 8.548973 10.544569 2.591322 7.946816 31 C 6.460889 9.677943 11.679386 1.162226 9.263442 32 H 3.327503 4.964100 6.078912 10.930899 2.143353 33 H 2.938289 2.724912 4.166425 9.406288 2.157392 34 H 4.033124 3.299797 3.917394 11.065417 2.192923 35 H 2.781685 5.276703 7.148638 9.291632 2.821198 36 H 4.054895 5.497564 6.954004 11.043158 2.762616 37 H 3.255143 6.380665 7.965202 10.132168 3.498290 38 H 3.768583 1.929495 4.057502 9.674562 1.931998 39 H 5.257672 3.566161 4.957497 11.490983 2.703490 40 H 7.575243 6.042998 5.723368 15.039007 4.727938 41 H 7.566269 5.314560 5.836408 13.961740 4.710895 42 H 6.384206 3.225917 2.150315 12.845319 3.996794 43 H 3.356427 7.315092 8.668775 7.745562 5.823345 44 H 7.090820 2.102299 2.147998 11.852342 4.950901 45 H 4.102823 8.278097 9.914100 5.632545 7.118183 46 H 2.440302 5.727202 7.887373 5.655249 4.797790 47 H 5.840379 9.665792 11.451774 3.488295 8.899702 48 H 4.838612 7.615385 9.771112 3.493145 7.201124 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835545 4.483664 17 C 3.561487 3.641034 1.396141 3.619533 4.909842 18 C 3.670600 4.426038 5.897963 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853228 5.820329 20 C 4.735576 4.805624 2.440473 4.677085 6.161660 21 C 4.891462 2.532061 3.598411 6.105731 5.422874 22 C 3.911295 4.562973 6.182748 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184280 6.521188 24 C 4.933703 5.541841 7.031339 5.322300 3.580264 25 C 5.633433 3.472645 4.210869 6.556345 6.140180 26 C 6.164225 6.683960 8.327732 6.595173 4.727004 27 C 5.209025 5.782262 7.038317 5.364753 4.114001 28 C 7.353667 7.807377 9.428244 7.668031 5.973051 29 C 6.570416 7.048091 8.306543 6.634703 5.499055 30 C 7.533870 7.971802 9.424639 7.690686 6.301444 31 C 8.907998 9.292678 10.722740 8.996100 7.712097 32 H 1.094844 2.820163 2.626105 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572796 34 H 2.759254 1.090128 2.832354 4.230107 3.105963 35 H 2.161733 4.170157 3.545021 1.090882 2.736346 36 H 2.170846 4.236473 2.701118 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404608 2.736255 3.770820 3.740951 39 H 3.745767 3.873549 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634579 6.461601 41 H 5.618418 5.715290 3.426151 5.379810 7.019852 42 H 5.078498 2.872598 3.902542 6.380368 5.604073 43 H 4.946265 5.440433 7.184150 5.796168 3.496988 44 H 6.482182 4.455503 5.010328 7.272175 6.979241 45 H 6.352368 6.866917 8.598711 6.902051 4.858289 46 H 4.551367 5.175709 6.187511 4.603167 3.701596 47 H 8.295137 8.713920 10.414659 8.643532 6.871710 48 H 7.033060 7.476909 8.553823 6.964521 6.129805 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631427 6.808190 0.000000 19 C 1.384398 2.782244 7.990187 0.000000 20 C 2.756989 1.390824 8.142456 2.423808 0.000000 21 C 3.718776 4.289152 6.805319 4.477673 4.968743 22 C 6.647585 7.285150 1.372732 7.999154 8.549683 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903127 7.785803 1.469627 9.254270 9.154416 25 C 4.860639 4.329585 7.236776 5.528385 5.054234 26 C 9.117124 9.144848 2.510091 10.482226 10.509848 27 C 8.096655 7.560310 2.478797 9.398640 8.932492 28 C 10.309851 10.136090 3.778534 11.667604 11.514245 29 C 9.415954 8.726875 3.758258 10.700783 10.088625 30 C 10.449937 9.954942 4.270775 11.773044 11.329250 31 C 11.794315 11.171399 5.699849 13.102923 12.535938 32 H 2.737395 3.839849 4.307184 3.962917 4.804892 33 H 4.134194 4.488568 3.601253 5.466090 5.744531 34 H 2.891739 4.130848 4.753265 4.170992 5.125712 35 H 4.567335 3.837773 4.079394 5.587908 4.993011 36 H 3.379393 2.987600 5.339377 4.159435 3.834428 37 H 4.550626 4.618769 4.296383 5.510379 5.565371 38 H 4.019973 2.912293 4.911659 5.076967 4.231236 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865558 8.641962 1.083364 3.409746 41 H 3.840968 2.165672 8.912694 3.399011 1.084077 42 H 3.642322 4.776941 7.076955 4.328117 5.335282 43 H 7.565513 8.324500 2.218383 8.906208 9.575593 44 H 5.748820 4.880647 7.944462 6.311241 5.510763 45 H 9.243487 9.539280 2.743504 10.610732 10.878091 46 H 7.329151 6.596419 2.663010 8.586564 7.957582 47 H 11.243777 11.168064 4.655573 12.610184 12.544850 48 H 9.753668 8.807057 4.626348 10.983838 10.135794 21 22 23 24 25 21 C 0.000000 22 C 6.858908 0.000000 23 C 5.029453 8.838364 0.000000 24 C 7.792685 2.538748 9.790579 0.000000 25 C 2.086392 7.652500 5.590156 7.922773 0.000000 26 C 8.851491 3.030383 11.093136 1.402083 9.054774 27 C 7.932772 3.772498 9.743925 1.401797 7.706161 28 C 9.882292 4.412785 12.194790 2.423614 9.871162 29 C 9.065732 4.954890 10.976518 2.423714 8.645689 30 C 9.984375 5.218405 12.147792 2.801384 9.689573 31 C 11.207898 6.623960 13.417130 4.230478 10.762023 32 H 4.929255 4.214137 4.829345 5.685352 6.023691 33 H 3.208716 3.810420 6.127884 4.617415 3.868191 34 H 2.646816 4.573976 5.115600 6.012489 4.133025 35 H 6.381466 4.856446 5.739534 4.877830 6.504310 36 H 6.127306 5.779525 4.326228 6.384548 6.556114 37 H 6.989259 4.637760 5.936941 5.353160 7.576929 38 H 3.679766 5.651086 5.130348 5.594541 3.147515 39 H 4.684810 7.266112 3.374203 7.405887 4.285864 40 H 4.982233 8.499906 2.161475 9.969967 6.270099 41 H 5.760722 9.423306 2.143365 9.828751 5.529082 42 H 1.081261 6.923727 5.118590 8.181019 3.146171 43 H 7.594850 1.080574 9.809186 2.948013 8.457034 44 H 3.131719 8.474576 6.179285 8.489494 1.081295 45 H 9.020196 2.735104 11.339441 2.163379 9.450553 46 H 7.311503 4.032206 8.834459 2.144710 6.977850 47 H 10.745471 5.075568 13.187410 3.407526 10.794311 48 H 9.379895 5.896469 11.127637 3.407679 8.730652 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806678 6.132905 8.072652 7.511251 8.386436 33 H 5.708274 4.907726 6.802919 6.144404 6.995927 34 H 7.046356 6.460841 8.261851 7.767114 8.585659 35 H 6.210581 4.666885 7.148830 5.851410 7.000142 36 H 7.675802 6.348619 8.731768 7.586159 8.698045 37 H 6.506438 5.547181 7.602811 6.796306 7.734605 38 H 6.923539 5.233988 7.772253 6.307219 7.508869 39 H 8.794306 7.001021 9.677539 8.075051 9.362677 40 H 11.139096 10.223009 12.373530 11.552593 12.568862 41 H 11.209048 9.477010 12.140742 10.555268 11.848429 42 H 9.171637 8.483507 10.283686 9.673160 10.517172 43 H 2.924596 4.318389 4.259794 5.319254 5.300337 44 H 9.620343 8.122320 10.324563 8.939296 10.016389 45 H 1.085191 3.402906 2.131311 3.872302 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872469 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311694 3.267959 0.000000 34 H 9.946141 2.606812 1.780840 0.000000 35 H 8.241635 3.058889 4.236006 4.729363 0.000000 36 H 9.976020 2.501622 4.708846 4.530438 1.776864 37 H 9.043408 2.479586 4.850440 4.872739 1.774776 38 H 8.674147 4.031669 2.578970 3.457736 3.465977 39 H 10.510398 4.294650 4.522941 4.587783 3.518085 40 H 13.925512 4.492716 6.144088 4.650079 6.463207 41 H 12.992159 5.782401 6.599056 6.127676 5.550949 42 H 11.787497 4.886537 3.596467 2.547344 6.813422 43 H 6.635372 5.148400 4.650948 5.354871 5.913584 44 H 10.991122 6.956146 4.760828 5.185097 7.101443 45 H 4.581251 6.840229 5.913466 7.066190 6.677284 46 H 4.599562 5.560276 4.419217 5.953868 3.807362 47 H 2.671930 8.952780 7.692733 9.102636 8.169147 48 H 2.674015 8.039527 6.635812 8.292841 6.068440 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971414 4.806462 0.000000 39 H 3.124495 4.674994 2.428619 0.000000 40 H 4.971083 6.163842 6.053539 4.949664 0.000000 41 H 4.496164 6.265519 4.783761 2.503055 4.297202 42 H 6.390817 7.161701 4.508390 5.347540 4.611216 43 H 6.816813 5.600648 6.644500 8.326989 9.338624 44 H 7.239403 8.323882 3.672626 4.672846 7.087217 45 H 7.988890 6.719521 7.451208 9.300776 11.178520 46 H 5.513866 4.932398 4.323041 5.981051 9.463451 47 H 9.719138 8.517672 8.802966 10.735906 13.278241 48 H 7.830217 7.208925 6.394224 8.049116 11.893659 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468449 7.587736 0.000000 44 H 5.796663 4.162823 9.281040 0.000000 45 H 11.648578 9.217379 2.265009 10.098817 0.000000 46 H 8.456091 7.926494 4.785224 7.369402 4.294129 47 H 13.192801 11.099770 4.712145 11.254625 2.455970 48 H 10.498176 10.077432 6.340719 8.904248 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757830 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188927008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3261 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 817 239. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000288 -0.000001283 -0.000000845 2 9 0.000000144 -0.000001089 -0.000000316 3 9 -0.000000024 0.000000297 -0.000000175 4 8 -0.000000021 0.000000539 0.000000315 5 7 -0.000000051 -0.000000390 0.000001154 6 7 -0.000000001 -0.000000006 -0.000000525 7 7 -0.000000287 0.000000095 0.000001523 8 7 -0.000000194 -0.000000664 0.000002060 9 7 -0.000000180 0.000001298 0.000000146 10 6 -0.000000092 -0.000000040 -0.000000067 11 6 0.000000121 -0.000000176 -0.000000734 12 6 0.000000013 -0.000000639 0.000000536 13 6 0.000000035 0.000000036 0.000000017 14 6 0.000000083 0.000000448 -0.000001136 15 6 0.000000080 -0.000000439 -0.000000712 16 6 0.000000124 -0.000000446 -0.000000262 17 6 -0.000000064 0.000000681 0.000000104 18 6 0.000000213 -0.000000443 -0.000000522 19 6 0.000000037 -0.000000427 -0.000000265 20 6 -0.000000028 0.000000790 0.000000002 21 6 -0.000000162 -0.000000826 0.000001512 22 6 0.000000120 -0.000001001 -0.000000766 23 6 -0.000000028 0.000000192 -0.000000038 24 6 0.000000027 -0.000000030 -0.000000413 25 6 -0.000000139 0.000000058 0.000002036 26 6 0.000000074 -0.000000321 -0.000000528 27 6 0.000000012 0.000000627 -0.000000153 28 6 0.000000055 0.000000076 -0.000000456 29 6 -0.000000041 0.000000975 -0.000000086 30 6 -0.000000110 0.000000636 -0.000000070 31 6 -0.000000059 0.000001065 -0.000000005 32 1 0.000000168 -0.000000586 -0.000000887 33 1 0.000000026 -0.000000625 0.000000568 34 1 0.000000062 -0.000001060 0.000000347 35 1 0.000000032 0.000000824 -0.000001007 36 1 0.000000075 0.000000561 -0.000001225 37 1 0.000000184 0.000000260 -0.000001692 38 1 -0.000000199 0.000000626 0.000000698 39 1 -0.000000152 0.000001111 0.000000180 40 1 0.000000118 -0.000000834 -0.000000379 41 1 -0.000000126 0.000001257 0.000000133 42 1 0.000000003 -0.000001381 0.000001362 43 1 0.000000209 -0.000001439 -0.000000759 44 1 -0.000000327 0.000000402 0.000002441 45 1 0.000000166 -0.000000828 -0.000000649 46 1 -0.000000088 0.000000856 -0.000000172 47 1 0.000000051 -0.000000219 -0.000000419 48 1 -0.000000145 0.000001483 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000669 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 0.000000036 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 DE= 6.18D-11 DEPred=-1.70D-11 R=-3.65D+00 Trust test=-3.65D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00135 0.00214 0.00296 0.00325 0.00533 Eigenvalues --- 0.00654 0.00985 0.01266 0.01436 0.01501 Eigenvalues --- 0.01802 0.01892 0.02010 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02183 Eigenvalues --- 0.02191 0.02210 0.02213 0.02230 0.02240 Eigenvalues --- 0.02249 0.02270 0.02279 0.02306 0.02444 Eigenvalues --- 0.02460 0.02518 0.02902 0.03477 0.03914 Eigenvalues --- 0.04862 0.04908 0.05529 0.05569 0.05635 Eigenvalues --- 0.05709 0.05855 0.06118 0.06564 0.06622 Eigenvalues --- 0.07371 0.08195 0.08374 0.09264 0.12990 Eigenvalues --- 0.14431 0.15016 0.15466 0.15967 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16045 0.16078 0.16202 0.16844 0.17429 Eigenvalues --- 0.18237 0.19047 0.20000 0.21797 0.22084 Eigenvalues --- 0.22521 0.22740 0.23221 0.23823 0.24076 Eigenvalues --- 0.24477 0.24685 0.24786 0.24943 0.25012 Eigenvalues --- 0.25121 0.25585 0.25850 0.26591 0.27027 Eigenvalues --- 0.27668 0.28990 0.29387 0.30997 0.31422 Eigenvalues --- 0.32147 0.33068 0.33704 0.34450 0.34522 Eigenvalues --- 0.34529 0.34549 0.34785 0.35113 0.35254 Eigenvalues --- 0.35406 0.35416 0.35430 0.35501 0.35553 Eigenvalues --- 0.35574 0.35631 0.35809 0.35913 0.36028 Eigenvalues --- 0.36269 0.40947 0.41750 0.42443 0.42587 Eigenvalues --- 0.42991 0.44088 0.44996 0.45626 0.46412 Eigenvalues --- 0.46716 0.46811 0.47574 0.47647 0.47722 Eigenvalues --- 0.48912 0.49177 0.49734 0.51312 0.52368 Eigenvalues --- 0.53510 0.53898 0.55898 0.56833 0.60915 Eigenvalues --- 0.64058 0.66141 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.42147982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43194 0.56806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 0.00000 0.00000 1.84495 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 -0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 -0.00000 -0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 -0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 -0.00000 0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 -0.00000 0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 -0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 -0.00000 0.00000 0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 -0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 0.00000 2.77719 R34 2.62056 -0.00000 -0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 -0.00000 0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 -0.00000 0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 -0.00000 0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 0.00000 -0.00000 0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 0.00000 2.05071 R45 2.61806 0.00000 -0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 -0.00000 0.00000 -0.00000 2.04915 R47 2.64913 -0.00000 -0.00000 0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 -0.00000 0.00000 -0.00000 2.04997 R49 2.64713 -0.00000 -0.00000 0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 -0.00000 0.00000 0.00000 2.70060 A1 1.56214 0.00000 -0.00000 0.00000 -0.00000 1.56214 A2 1.87202 -0.00000 -0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 -0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 0.00000 0.00000 -0.00000 0.00000 1.79021 A9 1.87352 0.00000 -0.00000 0.00000 -0.00000 1.87352 A10 1.90502 0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 -0.00000 0.00000 1.93255 A12 1.91959 -0.00000 0.00000 -0.00000 0.00000 1.91959 A13 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96766 -0.00000 -0.00000 0.00000 -0.00000 1.96766 A17 1.85587 -0.00000 -0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 -0.00000 0.00000 1.90458 A20 1.87451 0.00000 -0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 0.00000 -0.00000 -0.00000 -0.00000 1.94468 A22 1.89453 0.00000 0.00000 0.00000 0.00000 1.89453 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 -0.00000 -0.00000 -0.00000 1.89300 A25 1.94487 -0.00000 0.00000 0.00000 0.00000 1.94487 A26 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14875 0.00000 -0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 -0.00000 -0.00000 0.00000 -0.00000 2.02963 A30 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A31 1.93095 0.00000 0.00000 0.00000 0.00000 1.93095 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 -0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 -0.00000 -0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 -0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 -0.00000 -0.00000 -0.00000 -0.00000 1.98245 A37 2.11061 0.00000 0.00000 -0.00000 0.00000 2.11061 A38 2.18989 -0.00000 0.00000 0.00000 0.00000 2.18989 A39 2.08238 -0.00000 -0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 A41 2.15840 0.00000 0.00000 -0.00000 0.00000 2.15840 A42 2.13366 0.00000 -0.00000 -0.00000 -0.00000 2.13366 A43 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A44 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09637 A45 2.00020 -0.00000 -0.00000 -0.00000 -0.00000 2.00019 A46 2.07481 -0.00000 -0.00000 0.00000 -0.00000 2.07481 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.04919 -0.00000 -0.00000 -0.00000 -0.00000 2.04919 A49 2.11134 0.00000 0.00000 -0.00000 0.00000 2.11134 A50 2.12265 -0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 A52 2.12249 -0.00000 -0.00000 -0.00000 -0.00000 2.12249 A53 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A54 1.92836 -0.00000 -0.00000 -0.00000 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-0.00000 -3.13969 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13668 0.00000 0.00000 -0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00184 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.015801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722660 2.571858 2 9 0 -3.563212 -1.079035 1.751149 3 9 0 -7.003420 -1.085905 -1.415170 4 8 0 -0.861049 0.261825 -1.267191 5 7 0 -2.107423 2.032401 0.712561 6 7 0 1.542998 -1.031351 0.240429 7 7 0 -1.803219 2.730189 -0.401214 8 7 0 -3.486657 3.731689 0.713685 9 7 0 8.625027 0.979075 -1.666841 10 6 0 -1.548491 -0.219667 -0.143562 11 6 0 -0.888589 -1.574664 0.260126 12 6 0 -1.410701 0.799487 1.010322 13 6 0 -3.027495 -0.455813 -0.472251 14 6 0 -0.801805 -2.523281 -0.936543 15 6 0 0.472857 -1.397993 0.874654 16 6 0 -3.961874 -0.871112 0.476147 17 6 0 -3.506022 -0.266416 -1.770076 18 6 0 2.642430 -0.977841 1.065740 19 6 0 -5.299027 -1.089463 0.191712 20 6 0 -4.839471 -0.473298 -2.106982 21 6 0 -3.113896 2.640288 1.359481 22 6 0 2.393891 -1.320048 2.371694 23 6 0 -5.716081 -0.881635 -1.114396 24 6 0 3.935413 -0.568208 0.499879 25 6 0 -2.660013 3.737380 -0.356156 26 6 0 5.118496 -0.610039 1.251145 27 6 0 3.993897 -0.121257 -0.827467 28 6 0 6.324517 -0.212803 0.699312 29 6 0 5.195582 0.277601 -1.389823 30 6 0 6.370480 0.235305 -0.628201 31 6 0 7.613584 0.645418 -1.201626 32 1 0 -1.537098 -2.017813 1.022842 33 1 0 -0.349857 1.024248 1.148836 34 1 0 -1.820090 0.405592 1.940713 35 1 0 -0.139137 -2.106834 -1.696455 36 1 0 -1.790167 -2.680218 -1.376176 37 1 0 -0.406784 -3.491963 -0.619602 38 1 0 -1.040631 1.219532 -1.328215 39 1 0 -2.795522 0.044830 -2.527637 40 1 0 -5.988119 -1.410003 0.963776 41 1 0 -5.199831 -0.323432 -3.118369 42 1 0 -3.530530 2.262026 2.282768 43 1 0 3.076461 -1.352366 3.208769 44 1 0 -2.679240 4.499907 -1.122565 45 1 0 5.104004 -0.963521 2.277049 46 1 0 3.078106 -0.091523 -1.407364 47 1 0 7.235372 -0.249725 1.287326 48 1 0 5.231988 0.623912 -2.417315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429696 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609347 4.267314 6.290231 0.000000 5 N 5.067187 3.588735 6.182383 2.933906 0.000000 6 N 2.560303 5.325217 8.705473 3.118439 4.789056 7 N 5.928313 4.715976 6.529378 2.780364 1.349053 8 N 7.147295 4.921916 6.333156 4.780967 2.188577 9 N 9.349272 12.824650 15.766288 9.521544 11.043393 10 C 3.857279 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665176 2.951435 6.380926 2.403802 1.447121 13 C 5.008013 2.370424 4.134501 2.416696 2.905429 14 C 3.915742 4.115204 6.383978 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246462 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960373 4.387905 5.634483 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657514 21 C 5.947495 3.766783 6.059010 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132099 5.852646 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619449 11.117261 5.178566 6.582117 25 C 7.068143 5.334263 6.576532 4.018177 2.086736 26 C 4.704933 8.708733 12.420811 6.546536 7.712747 27 C 4.969415 8.042170 11.055177 4.889848 6.651018 28 C 6.078748 9.981178 13.522842 7.464902 8.725751 29 C 6.287353 9.403331 12.274992 6.057892 7.799565 30 C 6.764199 10.298886 13.462026 7.259754 8.769381 31 C 8.189405 11.688173 14.720730 8.483563 10.004289 32 H 2.771392 2.348802 6.057478 3.301219 4.101924 33 H 3.280631 3.887445 7.436180 2.584530 2.072618 34 H 3.389961 2.297504 6.352435 3.351280 2.058501 35 H 4.375202 4.966552 6.945488 2.513159 5.177912 36 H 4.787012 3.935433 5.451731 3.087191 5.164518 37 H 3.825628 4.626632 7.066658 3.836229 5.931731 38 H 5.200447 4.596663 6.393548 0.976308 2.442041 39 H 6.453105 4.490037 4.496949 2.319051 3.863004 40 H 6.926577 2.570928 2.606772 5.836015 5.193559 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849390 3.383249 6.078186 4.871257 2.131552 43 H 2.448005 6.803280 11.093053 6.176068 6.675354 44 H 8.004600 6.337526 7.070039 4.613901 3.127819 45 H 4.437426 8.683925 12.658483 7.045919 7.964160 46 H 4.894125 7.420141 10.130451 3.957454 5.991231 47 H 6.781159 10.840309 14.517089 8.505249 9.634639 48 H 7.110465 9.880873 12.394877 6.211199 8.102278 6 7 8 9 10 6 N 0.000000 7 N 5.075240 0.000000 8 N 6.943195 2.253878 0.000000 9 N 7.604908 10.649720 12.646608 0.000000 10 C 3.219253 2.972023 4.483812 10.356536 0.000000 11 C 2.491624 4.450357 5.925627 10.037115 1.560273 12 C 3.559360 2.423658 3.604913 10.388229 1.545674 13 C 4.661391 3.413870 4.376351 11.801153 1.533380 14 C 3.018148 5.374789 7.004023 10.082906 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512246 4.289396 4.633361 12.901382 2.575429 17 C 5.488157 3.708498 4.706834 12.195256 2.545518 18 C 1.375774 5.972038 7.737527 6.862069 4.427309 19 C 6.842445 5.211715 5.176935 14.199026 3.864644 20 C 6.823319 4.731891 5.241010 13.549754 3.840560 21 C 6.034888 2.196816 1.321802 12.236036 3.590121 22 C 2.312933 6.458264 7.927792 7.773210 4.804137 23 C 7.385946 5.372559 5.440126 14.471863 4.330072 24 C 2.450605 6.680067 8.580324 5.392703 5.532513 25 C 6.384514 1.323087 1.352011 11.690949 4.115689 26 C 3.739417 7.861143 9.653400 4.830702 6.822487 27 C 2.824107 6.474488 8.554475 4.833492 5.585292 28 C 4.872732 8.713923 10.574421 3.508789 7.918001 29 C 4.208615 7.481694 9.577930 3.511396 6.876260 30 C 5.065918 8.548996 10.544597 2.591322 7.946822 31 C 6.460889 9.677970 11.679419 1.162226 9.263449 32 H 3.327503 4.964100 6.078909 10.930898 2.143353 33 H 2.938298 2.724913 4.166426 9.406308 2.157392 34 H 4.033130 3.299797 3.917393 11.065433 2.192924 35 H 2.781684 5.276705 7.148638 9.291625 2.821198 36 H 4.054893 5.497565 6.954002 11.043150 2.762617 37 H 3.255137 6.380666 7.965201 10.132152 3.498290 38 H 3.768588 1.929496 4.057503 9.674577 1.931998 39 H 5.257672 3.566159 4.957496 11.490985 2.703490 40 H 7.575245 6.042994 5.723361 15.039012 4.727938 41 H 7.566269 5.314556 5.836404 13.961740 4.710895 42 H 6.384213 3.225917 2.150315 12.845348 3.996793 43 H 3.356427 7.315088 8.668770 7.745565 5.823342 44 H 7.090830 2.102299 2.147998 11.852382 4.950901 45 H 4.102827 8.278063 9.914059 5.632544 7.118172 46 H 2.440298 5.727280 7.887453 5.655249 4.797814 47 H 5.840381 9.665774 11.451752 3.488294 8.899696 48 H 4.838609 7.615458 9.771193 3.493146 7.201144 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853225 5.820330 20 C 4.735576 4.805624 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422874 22 C 3.911294 4.562969 6.182746 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541848 7.031341 5.322297 3.580265 25 C 5.633433 3.472645 4.210866 6.556346 6.140182 26 C 6.164227 6.683950 8.327728 6.595183 4.727006 27 C 5.209023 5.782294 7.038327 5.364734 4.114000 28 C 7.353669 7.807372 9.428242 7.668037 5.973052 29 C 6.570414 7.048123 8.306553 6.634685 5.499054 30 C 7.533870 7.971816 9.424643 7.690679 6.301444 31 C 8.907997 9.292695 10.722744 8.996093 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105963 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634577 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902540 6.380366 5.604073 43 H 4.946264 5.440428 7.184148 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979243 45 H 6.352373 6.866890 8.598703 6.902072 4.858292 46 H 4.551362 5.175761 6.187528 4.603132 3.701594 47 H 8.295139 8.713906 10.414654 8.643544 6.871712 48 H 7.033056 7.476954 8.553837 6.964493 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289151 6.805324 4.477669 4.968741 22 C 6.647585 7.285148 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785804 1.469627 9.254272 9.154416 25 C 4.860634 4.329582 7.236782 5.528379 5.054229 26 C 9.117122 9.144845 2.510091 10.482225 10.509845 27 C 8.096665 7.560316 2.478797 9.398648 8.932496 28 C 10.309850 10.136087 3.778534 11.667603 11.514242 29 C 9.415964 8.726881 3.758258 10.700790 10.088630 30 C 10.449942 9.954944 4.270775 11.773048 11.329251 31 C 11.794321 11.171402 5.699850 13.102927 12.535939 32 H 2.737396 3.839850 4.307184 3.962918 4.804893 33 H 4.134195 4.488568 3.601257 5.466090 5.744530 34 H 2.891740 4.130849 4.753267 4.170994 5.125714 35 H 4.567332 3.837770 4.079396 5.587905 4.993006 36 H 3.379390 2.987601 5.339378 4.159431 3.834427 37 H 4.550625 4.618769 4.296382 5.510379 5.565371 38 H 4.019971 2.912290 4.911661 5.076965 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642319 4.776940 7.076958 4.328114 5.335281 43 H 7.565513 8.324498 2.218383 8.906208 9.575591 44 H 5.748815 4.880643 7.944468 6.311234 5.510757 45 H 9.243481 9.539273 2.743505 10.610728 10.878086 46 H 7.329167 6.596431 2.663010 8.586576 7.957590 47 H 11.243773 11.168059 4.655574 12.610181 12.544845 48 H 9.753682 8.807067 4.626348 10.983849 10.135801 21 22 23 24 25 21 C 0.000000 22 C 6.858903 0.000000 23 C 5.029450 8.838363 0.000000 24 C 7.792697 2.538749 9.790580 0.000000 25 C 2.086392 7.652496 5.590150 7.922786 0.000000 26 C 8.851477 3.030382 11.093134 1.402083 9.054761 27 C 7.932818 3.772499 9.743930 1.401797 7.706215 28 C 9.882287 4.412785 12.194789 2.423614 9.871158 29 C 9.065781 4.954892 10.976523 2.423714 8.645745 30 C 9.984399 5.218406 12.147794 2.801384 9.689601 31 C 11.207925 6.623961 13.417133 4.230478 10.762056 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810415 6.127884 4.617424 3.868192 34 H 2.646815 4.573971 5.115602 6.012496 4.133025 35 H 6.381466 4.856450 5.739530 4.877829 6.504311 36 H 6.127304 5.779527 4.326226 6.384546 6.556114 37 H 6.989258 4.637764 5.936941 5.353154 7.576929 38 H 3.679767 5.651082 5.130346 5.594547 3.147516 39 H 4.684810 7.266109 3.374203 7.405887 4.285862 40 H 4.982228 8.499907 2.161475 9.969970 6.270093 41 H 5.760721 9.423304 2.143365 9.828750 5.529077 42 H 1.081261 6.923722 5.118589 8.181029 3.146171 43 H 7.594845 1.080574 9.809186 2.948014 8.457029 44 H 3.131719 8.474572 6.179277 8.489508 1.081295 45 H 9.020158 2.735102 11.339437 2.163379 9.450514 46 H 7.311574 4.032209 8.834468 2.144710 6.977933 47 H 10.745451 5.075567 13.187407 3.407526 10.794290 48 H 9.379965 5.896472 11.127645 3.407679 8.730736 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806680 6.132902 8.072653 7.511248 8.386435 33 H 5.708262 4.907765 6.802914 6.144441 6.995944 34 H 7.046346 6.460870 8.261847 7.767142 8.585672 35 H 6.210592 4.666866 7.148838 5.851391 7.000136 36 H 7.675811 6.348603 8.731774 7.586142 8.698040 37 H 6.506451 5.547150 7.602818 6.796275 7.734593 38 H 6.923531 5.234018 7.772249 6.307248 7.508881 39 H 8.794302 7.001027 9.677536 8.075057 9.362678 40 H 11.139095 10.223017 12.373530 11.552601 12.568867 41 H 11.209045 9.477012 12.140739 10.555270 11.848428 42 H 9.171623 8.483549 10.283680 9.673205 10.517193 43 H 2.924594 4.318393 4.259794 5.319258 5.300340 44 H 9.620330 8.122376 10.324559 8.939357 10.016420 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311713 3.267959 0.000000 34 H 9.946156 2.606811 1.780840 0.000000 35 H 8.241628 3.058889 4.236008 4.729364 0.000000 36 H 9.976013 2.501622 4.708847 4.530437 1.776864 37 H 9.043394 2.479587 4.850441 4.872738 1.774776 38 H 8.674161 4.031669 2.578970 3.457737 3.465978 39 H 10.510400 4.294652 4.522940 4.587784 3.518083 40 H 13.925517 4.492717 6.144089 4.650081 6.463203 41 H 12.992158 5.782402 6.599055 6.127678 5.550945 42 H 11.787523 4.886533 3.596467 2.547343 6.813421 43 H 6.635376 5.148400 4.650943 5.354866 5.913588 44 H 10.991158 6.956144 4.760828 5.185097 7.101444 45 H 4.581250 6.840234 5.913433 7.066164 6.677308 46 H 4.599562 5.560271 4.419280 5.953912 3.807323 47 H 2.671930 8.952782 7.692716 9.102623 8.169161 48 H 2.674016 8.039522 6.635864 8.292881 6.068410 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124498 4.674995 2.428617 0.000000 40 H 4.971079 6.163842 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390814 7.161699 4.508391 5.347540 4.611212 43 H 6.816815 5.600651 6.644496 8.326986 9.338625 44 H 7.239403 8.323883 3.672628 4.672843 7.087210 45 H 7.988911 6.719553 7.451187 9.300769 11.178516 46 H 5.513836 4.932345 4.323092 5.981063 9.463463 47 H 9.719150 8.517689 8.802954 10.735900 13.278239 48 H 7.830191 7.208880 6.394267 8.049126 11.893670 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468447 7.587729 0.000000 44 H 5.796656 4.162823 9.281036 0.000000 45 H 11.648574 9.217341 2.265002 10.098777 0.000000 46 H 8.456097 7.926559 4.785229 7.369489 4.294129 47 H 13.192796 11.099750 4.712144 11.254604 2.455969 48 H 10.498180 10.077496 6.340725 8.904338 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187053098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1636 1443. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000166 -0.000001264 -0.000000835 2 9 0.000000142 -0.000001090 -0.000000323 3 9 0.000000024 0.000000301 -0.000000153 4 8 -0.000000093 0.000000629 0.000000226 5 7 0.000000105 -0.000000430 0.000000870 6 7 0.000000058 -0.000000055 -0.000000448 7 7 -0.000000371 0.000000102 0.000001740 8 7 -0.000000300 -0.000000295 0.000002009 9 7 -0.000000060 0.000001364 0.000000092 10 6 0.000000057 0.000000021 0.000000011 11 6 0.000000139 -0.000000204 -0.000000667 12 6 -0.000000030 -0.000000504 0.000000552 13 6 0.000000040 0.000000045 -0.000000037 14 6 0.000000104 0.000000414 -0.000001171 15 6 0.000000145 -0.000000398 -0.000000738 16 6 0.000000047 -0.000000498 -0.000000137 17 6 -0.000000130 0.000000683 0.000000001 18 6 0.000000109 -0.000000361 -0.000000627 19 6 0.000000035 -0.000000408 -0.000000277 20 6 -0.000000086 0.000000758 0.000000069 21 6 -0.000000018 -0.000001078 0.000001595 22 6 0.000000222 -0.000001043 -0.000000788 23 6 -0.000000005 0.000000231 -0.000000160 24 6 0.000000016 -0.000000027 -0.000000466 25 6 -0.000000061 -0.000000163 0.000001943 26 6 0.000000096 -0.000000340 -0.000000533 27 6 0.000000015 0.000000657 -0.000000184 28 6 0.000000084 0.000000046 -0.000000505 29 6 -0.000000014 0.000000998 0.000000026 30 6 0.000000029 0.000000708 -0.000000182 31 6 -0.000000426 0.000000922 0.000000164 32 1 0.000000147 -0.000000606 -0.000000890 33 1 -0.000000053 -0.000000629 0.000000573 34 1 0.000000059 -0.000001093 0.000000352 35 1 0.000000034 0.000000835 -0.000001002 36 1 0.000000076 0.000000575 -0.000001215 37 1 0.000000167 0.000000282 -0.000001685 38 1 -0.000000134 0.000000540 0.000000708 39 1 -0.000000128 0.000001091 0.000000217 40 1 0.000000123 -0.000000835 -0.000000365 41 1 -0.000000121 0.000001249 0.000000154 42 1 -0.000000085 -0.000001375 0.000001447 43 1 0.000000235 -0.000001443 -0.000000753 44 1 -0.000000347 0.000000417 0.000002450 45 1 0.000000164 -0.000000878 -0.000000667 46 1 -0.000000044 0.000000895 -0.000000121 47 1 0.000000036 -0.000000257 -0.000000432 48 1 -0.000000170 0.000001513 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002450 RMS 0.000000673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000049 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 56 DE= -2.00D-11 DEPred=-2.02D-11 R= 9.93D-01 Trust test= 9.93D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00134 0.00242 0.00285 0.00315 0.00535 Eigenvalues --- 0.00669 0.00983 0.01261 0.01457 0.01503 Eigenvalues --- 0.01804 0.01893 0.02000 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02183 Eigenvalues --- 0.02190 0.02210 0.02213 0.02227 0.02240 Eigenvalues --- 0.02249 0.02269 0.02278 0.02306 0.02444 Eigenvalues --- 0.02463 0.02519 0.02902 0.03459 0.03909 Eigenvalues --- 0.04847 0.04909 0.05512 0.05557 0.05632 Eigenvalues --- 0.05709 0.05867 0.06098 0.06557 0.06624 Eigenvalues --- 0.07410 0.08136 0.08369 0.09256 0.12998 Eigenvalues --- 0.14363 0.15114 0.15490 0.15967 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16045 0.16077 0.16202 0.16824 0.17431 Eigenvalues --- 0.18238 0.19010 0.20145 0.21856 0.22088 Eigenvalues --- 0.22526 0.22734 0.23197 0.23819 0.24049 Eigenvalues --- 0.24480 0.24689 0.24782 0.24945 0.25006 Eigenvalues --- 0.25113 0.25576 0.25848 0.26597 0.26943 Eigenvalues --- 0.27695 0.28986 0.29389 0.31036 0.31361 Eigenvalues --- 0.32146 0.33103 0.33663 0.34443 0.34522 Eigenvalues --- 0.34535 0.34544 0.34785 0.35051 0.35263 Eigenvalues --- 0.35404 0.35414 0.35431 0.35497 0.35552 Eigenvalues --- 0.35570 0.35629 0.35811 0.35914 0.36033 Eigenvalues --- 0.36276 0.40836 0.41742 0.42451 0.42743 Eigenvalues --- 0.43018 0.44116 0.44953 0.45628 0.46386 Eigenvalues --- 0.46621 0.46788 0.47556 0.47648 0.47714 Eigenvalues --- 0.48925 0.49144 0.49720 0.51259 0.52247 Eigenvalues --- 0.53515 0.53819 0.55887 0.56838 0.60886 Eigenvalues --- 0.64023 0.66283 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.33867040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51906 0.48094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 -0.00000 0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 0.00000 2.65031 R6 1.84495 -0.00000 -0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 -0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 -0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 -0.00000 0.00000 0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 -0.00000 0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 -0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 -0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 0.00000 2.06147 R27 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61613 0.00000 -0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 -0.00000 -0.00000 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-3.13968 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D119 3.13668 -0.00000 -0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 -0.00000 0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.999958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722662 2.571860 2 9 0 -3.563212 -1.079031 1.751152 3 9 0 -7.003420 -1.085907 -1.415169 4 8 0 -0.861048 0.261820 -1.267192 5 7 0 -2.107420 2.032402 0.712555 6 7 0 1.542997 -1.031351 0.240431 7 7 0 -1.803215 2.730187 -0.401221 8 7 0 -3.486653 3.731692 0.713673 9 7 0 8.625023 0.979085 -1.666840 10 6 0 -1.548491 -0.219668 -0.143561 11 6 0 -0.888589 -1.574665 0.260129 12 6 0 -1.410701 0.799488 1.010320 13 6 0 -3.027495 -0.455814 -0.472250 14 6 0 -0.801806 -2.523285 -0.936536 15 6 0 0.472857 -1.397994 0.874657 16 6 0 -3.961874 -0.871110 0.476148 17 6 0 -3.506022 -0.266420 -1.770076 18 6 0 2.642430 -0.977842 1.065742 19 6 0 -5.299027 -1.089462 0.191714 20 6 0 -4.839471 -0.473302 -2.106982 21 6 0 -3.113894 2.640291 1.359472 22 6 0 2.393892 -1.320050 2.371696 23 6 0 -5.716081 -0.881637 -1.114394 24 6 0 3.935412 -0.568208 0.499880 25 6 0 -2.660008 3.737379 -0.356167 26 6 0 5.118500 -0.610061 1.251138 27 6 0 3.993891 -0.121233 -0.827458 28 6 0 6.324520 -0.212822 0.699305 29 6 0 5.195575 0.277627 -1.389814 30 6 0 6.370478 0.235310 -0.628200 31 6 0 7.613580 0.645426 -1.201625 32 1 0 -1.537099 -2.017812 1.022848 33 1 0 -0.349856 1.024249 1.148834 34 1 0 -1.820091 0.405596 1.940711 35 1 0 -0.139139 -2.106841 -1.696450 36 1 0 -1.790168 -2.680222 -1.376169 37 1 0 -0.406786 -3.491967 -0.619593 38 1 0 -1.040629 1.219527 -1.328218 39 1 0 -2.795522 0.044824 -2.527637 40 1 0 -5.988120 -1.410000 0.963779 41 1 0 -5.199831 -0.323439 -3.118369 42 1 0 -3.530530 2.262032 2.282760 43 1 0 3.076462 -1.352367 3.208770 44 1 0 -2.679233 4.499905 -1.122577 45 1 0 5.104011 -0.963563 2.277035 46 1 0 3.078097 -0.091483 -1.407350 47 1 0 7.235377 -0.249762 1.287313 48 1 0 5.231977 0.623956 -2.417300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609348 4.267314 6.290231 0.000000 5 N 5.067191 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325216 8.705472 3.118437 4.789054 7 N 5.928317 4.715977 6.529379 2.780364 1.349053 8 N 7.147301 4.921918 6.333157 4.780967 2.188577 9 N 9.349271 12.824648 15.766286 9.521540 11.043384 10 C 3.857281 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665180 2.951436 6.380926 2.403802 1.447121 13 C 5.008015 2.370424 4.134501 2.416696 2.905430 14 C 3.915740 4.115204 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219492 1.351960 3.588067 3.733348 3.453298 17 C 6.246463 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960372 4.387904 5.634482 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947501 3.766784 6.059010 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132100 5.852648 23 C 7.483444 3.589591 1.337698 4.990208 4.985157 24 C 3.977949 7.619448 11.117260 5.178564 6.582115 25 C 7.068147 5.334265 6.576534 4.018176 2.086736 26 C 4.704933 8.708735 12.420812 6.546538 7.712756 27 C 4.969414 8.042165 11.055174 4.889840 6.651000 28 C 6.078748 9.981179 13.522842 7.464903 8.725756 29 C 6.287353 9.403326 12.274989 6.057885 7.799547 30 C 6.764199 10.298884 13.462024 7.259751 8.769374 31 C 8.189405 11.688170 14.720727 8.483559 10.004281 32 H 2.771391 2.348802 6.057478 3.301219 4.101924 33 H 3.280634 3.887445 7.436180 2.584530 2.072618 34 H 3.389967 2.297504 6.352434 3.351280 2.058501 35 H 4.375201 4.966551 6.945487 2.513159 5.177912 36 H 4.787011 3.935433 5.451730 3.087192 5.164518 37 H 3.825625 4.626631 7.066657 3.836229 5.931731 38 H 5.200449 4.596663 6.393549 0.976308 2.442041 39 H 6.453106 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193560 41 H 8.345135 5.192463 2.595223 4.753359 5.457927 42 H 5.849396 3.383250 6.078186 4.871257 2.131552 43 H 2.448005 6.803282 11.093054 6.176068 6.675357 44 H 8.004604 6.337528 7.070042 4.613900 3.127819 45 H 4.437425 8.683931 12.658485 7.045924 7.964179 46 H 4.894124 7.420133 10.130446 3.957440 5.991200 47 H 6.781159 10.840313 14.517090 8.505252 9.634651 48 H 7.110464 9.880866 12.394872 6.211187 8.102251 6 7 8 9 10 6 N 0.000000 7 N 5.075237 0.000000 8 N 6.943192 2.253878 0.000000 9 N 7.604908 10.649709 12.646596 0.000000 10 C 3.219251 2.972023 4.483812 10.356533 0.000000 11 C 2.491624 4.450357 5.925627 10.037114 1.560273 12 C 3.559358 2.423657 3.604913 10.388223 1.545674 13 C 4.661390 3.413871 4.376351 11.801150 1.533380 14 C 3.018149 5.374789 7.004023 10.082909 2.548136 15 C 1.296870 4.883671 6.482076 8.863832 2.551679 16 C 5.512245 4.289397 4.633362 12.901379 2.575429 17 C 5.488156 3.708499 4.706833 12.195253 2.545518 18 C 1.375774 5.972037 7.737527 6.862069 4.427308 19 C 6.842444 5.211717 5.176936 14.199024 3.864644 20 C 6.823317 4.731893 5.241010 13.549750 3.840560 21 C 6.034886 2.196816 1.321802 12.236026 3.590121 22 C 2.312933 6.458266 7.927796 7.773209 4.804138 23 C 7.385945 5.372560 5.440127 14.471860 4.330072 24 C 2.450605 6.680063 8.580321 5.392702 5.532512 25 C 6.384511 1.323087 1.352011 11.690936 4.115689 26 C 3.739416 7.861150 9.653411 4.830702 6.822489 27 C 2.824108 6.474467 8.554453 4.833491 5.585285 28 C 4.872731 8.713928 10.574427 3.508789 7.918003 29 C 4.208615 7.481673 9.577907 3.511396 6.876254 30 C 5.065917 8.548987 10.544588 2.591321 7.946820 31 C 6.460888 9.677960 11.679408 1.162226 9.263446 32 H 3.327503 4.964100 6.078910 10.930898 2.143353 33 H 2.938296 2.724913 4.166426 9.406302 2.157392 34 H 4.033129 3.299797 3.917393 11.065429 2.192924 35 H 2.781685 5.276704 7.148637 9.291627 2.821198 36 H 4.054894 5.497565 6.954002 11.043153 2.762617 37 H 3.255139 6.380666 7.965201 10.132157 3.498290 38 H 3.768586 1.929496 4.057502 9.674570 1.931998 39 H 5.257670 3.566160 4.957495 11.490981 2.703490 40 H 7.575244 6.042996 5.723362 15.039010 4.727938 41 H 7.566268 5.314558 5.836404 13.961736 4.710895 42 H 6.384212 3.225917 2.150316 12.845340 3.996792 43 H 3.356427 7.315089 8.668774 7.745564 5.823343 44 H 7.090826 2.102299 2.147998 11.852366 4.950901 45 H 4.102825 8.278081 9.914083 5.632544 7.118177 46 H 2.440300 5.727244 7.887418 5.655249 4.797802 47 H 5.840380 9.665785 11.451767 3.488294 8.899699 48 H 4.838610 7.615426 9.771158 3.493145 7.201135 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853225 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422875 22 C 3.911294 4.562971 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541847 7.031340 5.322298 3.580264 25 C 5.633432 3.472645 4.210866 6.556345 6.140181 26 C 6.164226 6.683957 8.327730 6.595178 4.727005 27 C 5.209024 5.782281 7.038322 5.364743 4.114001 28 C 7.353668 7.807377 9.428242 7.668033 5.973051 29 C 6.570415 7.048110 8.306547 6.634693 5.499055 30 C 7.533870 7.971812 9.424641 7.690681 6.301444 31 C 8.907997 9.292689 10.722741 8.996095 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832355 4.230106 3.105964 35 H 2.161734 4.170158 3.545018 1.090882 2.736347 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736254 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933520 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902540 6.380365 5.604074 43 H 4.946264 5.440431 7.184150 5.796169 3.496988 44 H 6.482181 4.455503 5.010326 7.272175 6.979242 45 H 6.352371 6.866905 8.598707 6.902062 4.858291 46 H 4.551364 5.175738 6.187519 4.603148 3.701595 47 H 8.295138 8.713915 10.414656 8.643537 6.871711 48 H 7.033058 7.476935 8.553829 6.964505 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289150 6.805324 4.477670 4.968741 22 C 6.647587 7.285149 1.372732 7.999156 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785802 1.469627 9.254271 9.154414 25 C 4.860636 4.329582 7.236780 5.528381 5.054230 26 C 9.117124 9.144845 2.510091 10.482226 10.509845 27 C 8.096660 7.560311 2.478797 9.398644 8.932492 28 C 10.309851 10.136087 3.778534 11.667604 11.514242 29 C 9.415959 8.726876 3.758258 10.700786 10.088625 30 C 10.449940 9.954942 4.270775 11.773046 11.329248 31 C 11.794318 11.171399 5.699849 13.102925 12.535936 32 H 2.737396 3.839850 4.307184 3.962918 4.804893 33 H 4.134195 4.488568 3.601257 5.466090 5.744531 34 H 2.891740 4.130849 4.753268 4.170994 5.125713 35 H 4.567332 3.837769 4.079395 5.587904 4.993006 36 H 3.379389 2.987601 5.339377 4.159430 3.834427 37 H 4.550625 4.618769 4.296381 5.510378 5.565371 38 H 4.019972 2.912291 4.911659 5.076965 4.231234 39 H 3.349931 1.084243 6.597691 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642319 4.776939 7.076959 4.328114 5.335280 43 H 7.565514 8.324499 2.218383 8.906209 9.575592 44 H 5.748817 4.880644 7.944466 6.311236 5.510759 45 H 9.243485 9.539276 2.743505 10.610731 10.878088 46 H 7.329159 6.596423 2.663010 8.586569 7.957584 47 H 11.243776 11.168060 4.655573 12.610183 12.544846 48 H 9.753675 8.807060 4.626348 10.983843 10.135795 21 22 23 24 25 21 C 0.000000 22 C 6.858907 0.000000 23 C 5.029450 8.838364 0.000000 24 C 7.792694 2.538748 9.790579 0.000000 25 C 2.086392 7.652498 5.590152 7.922782 0.000000 26 C 8.851487 3.030383 11.093134 1.402083 9.054770 27 C 7.932799 3.772499 9.743926 1.401797 7.706192 28 C 9.882294 4.412785 12.194789 2.423614 9.871163 29 C 9.065761 4.954891 10.976519 2.423714 8.645721 30 C 9.984392 5.218405 12.147792 2.801384 9.689591 31 C 11.207917 6.623960 13.417130 4.230478 10.762044 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810417 6.127884 4.617422 3.868192 34 H 2.646815 4.573975 5.115601 6.012496 4.133025 35 H 6.381465 4.856449 5.739529 4.877830 6.504310 36 H 6.127303 5.779526 4.326225 6.384547 6.556114 37 H 6.989258 4.637761 5.936940 5.353155 7.576929 38 H 3.679766 5.651083 5.130347 5.594544 3.147515 39 H 4.684809 7.266110 3.374203 7.405885 4.285862 40 H 4.982229 8.499908 2.161475 9.969970 6.270095 41 H 5.760720 9.423304 2.143365 9.828749 5.529078 42 H 1.081261 6.923727 5.118588 8.181028 3.146171 43 H 7.594849 1.080574 9.809187 2.948013 8.457032 44 H 3.131719 8.474574 6.179280 8.489503 1.081295 45 H 9.020180 2.735103 11.339440 2.163379 9.450535 46 H 7.311542 4.032207 8.834462 2.144710 6.977896 47 H 10.745466 5.075567 13.187408 3.407525 10.794303 48 H 9.379935 5.896470 11.127639 3.407679 8.730699 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806679 6.132903 8.072652 7.511250 8.386435 33 H 5.708270 4.907749 6.802920 6.144427 6.995939 34 H 7.046354 6.460859 8.261852 7.767132 8.585669 35 H 6.210587 4.666875 7.148834 5.851400 7.000138 36 H 7.675806 6.348610 8.731770 7.586150 8.698042 37 H 6.506443 5.547163 7.602813 6.796288 7.734596 38 H 6.923535 5.234004 7.772251 6.307235 7.508876 39 H 8.794302 7.001022 9.677535 8.075052 9.362675 40 H 11.139097 10.223013 12.373531 11.552597 12.568865 41 H 11.209045 9.477008 12.140738 10.555266 11.848425 42 H 9.171634 8.483533 10.283688 9.673188 10.517188 43 H 2.924595 4.318391 4.259794 5.319256 5.300339 44 H 9.620338 8.122352 10.324563 8.939331 10.016408 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311707 3.267958 0.000000 34 H 9.946152 2.606811 1.780840 0.000000 35 H 8.241630 3.058889 4.236008 4.729364 0.000000 36 H 9.976015 2.501622 4.708847 4.530437 1.776864 37 H 9.043398 2.479587 4.850441 4.872739 1.774776 38 H 8.674154 4.031669 2.578970 3.457737 3.465978 39 H 10.510396 4.294652 4.522941 4.587784 3.518082 40 H 13.925515 4.492717 6.144089 4.650081 6.463202 41 H 12.992155 5.782402 6.599056 6.127677 5.550944 42 H 11.787516 4.886534 3.596468 2.547343 6.813421 43 H 6.635374 5.148400 4.650946 5.354870 5.913586 44 H 10.991144 6.956144 4.760828 5.185097 7.101443 45 H 4.581250 6.840232 5.913451 7.066180 6.677297 46 H 4.599561 5.560273 4.419253 5.953893 3.807342 47 H 2.671930 8.952781 7.692727 9.102633 8.169154 48 H 2.674015 8.039524 6.635843 8.292865 6.068424 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124498 4.674995 2.428618 0.000000 40 H 4.971078 6.163841 6.053538 4.949664 0.000000 41 H 4.496163 6.265519 4.783758 2.503055 4.297202 42 H 6.390813 7.161699 4.508390 5.347539 4.611212 43 H 6.816814 5.600649 6.644497 8.326986 9.338627 44 H 7.239404 8.323882 3.672627 4.672843 7.087212 45 H 7.988900 6.719536 7.451197 9.300771 11.178520 46 H 5.513851 4.932369 4.323068 5.981055 9.463457 47 H 9.719144 8.517679 8.802959 10.735901 13.278242 48 H 7.830203 7.208899 6.394247 8.049119 11.893664 41 42 43 44 45 41 H 0.000000 42 H 6.216383 0.000000 43 H 10.468448 7.587735 0.000000 44 H 5.796658 4.162824 9.281038 0.000000 45 H 11.648575 9.217364 2.265006 10.098798 0.000000 46 H 8.456091 7.926531 4.785226 7.369450 4.294129 47 H 13.192796 11.099765 4.712145 11.254617 2.455969 48 H 10.498175 10.077469 6.340722 8.904298 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188176232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3355 2825. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3147 596. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000253 -0.000001234 -0.000000853 2 9 0.000000132 -0.000001089 -0.000000338 3 9 -0.000000035 0.000000292 -0.000000173 4 8 -0.000000060 0.000000544 0.000000237 5 7 -0.000000150 -0.000000513 0.000001295 6 7 0.000000042 -0.000000029 -0.000000584 7 7 -0.000000088 0.000000083 0.000001430 8 7 -0.000000076 -0.000000696 0.000002122 9 7 -0.000000179 0.000001317 0.000000148 10 6 -0.000000036 -0.000000060 -0.000000021 11 6 0.000000078 -0.000000182 -0.000000710 12 6 0.000000010 -0.000000646 0.000000511 13 6 -0.000000036 0.000000053 -0.000000014 14 6 0.000000080 0.000000413 -0.000001160 15 6 0.000000104 -0.000000438 -0.000000669 16 6 0.000000100 -0.000000460 -0.000000241 17 6 -0.000000042 0.000000672 0.000000130 18 6 0.000000109 -0.000000386 -0.000000506 19 6 0.000000088 -0.000000411 -0.000000230 20 6 -0.000000063 0.000000776 0.000000019 21 6 -0.000000172 -0.000000760 0.000001474 22 6 0.000000159 -0.000001083 -0.000000703 23 6 -0.000000010 0.000000212 -0.000000084 24 6 0.000000060 -0.000000036 -0.000000399 25 6 -0.000000387 0.000000118 0.000002078 26 6 0.000000127 -0.000000332 -0.000000479 27 6 -0.000000044 0.000000649 -0.000000245 28 6 0.000000028 0.000000010 -0.000000356 29 6 -0.000000073 0.000000991 -0.000000080 30 6 -0.000000053 0.000000666 -0.000000116 31 6 -0.000000021 0.000001063 -0.000000030 32 1 0.000000169 -0.000000599 -0.000000895 33 1 0.000000019 -0.000000589 0.000000579 34 1 0.000000063 -0.000001073 0.000000332 35 1 0.000000045 0.000000840 -0.000001010 36 1 0.000000093 0.000000578 -0.000001208 37 1 0.000000172 0.000000279 -0.000001684 38 1 -0.000000156 0.000000627 0.000000706 39 1 -0.000000130 0.000001102 0.000000192 40 1 0.000000122 -0.000000836 -0.000000378 41 1 -0.000000142 0.000001257 0.000000120 42 1 0.000000013 -0.000001344 0.000001291 43 1 0.000000222 -0.000001436 -0.000000782 44 1 -0.000000305 0.000000389 0.000002429 45 1 0.000000151 -0.000000836 -0.000000670 46 1 -0.000000089 0.000000863 -0.000000159 47 1 0.000000065 -0.000000219 -0.000000412 48 1 -0.000000158 0.000001496 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000026 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 DE= -2.41D-11 DEPred=-1.00D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00129 0.00223 0.00299 0.00325 0.00534 Eigenvalues --- 0.00657 0.00984 0.01262 0.01444 0.01500 Eigenvalues --- 0.01803 0.01892 0.02010 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02175 0.02176 0.02183 Eigenvalues --- 0.02191 0.02210 0.02213 0.02229 0.02240 Eigenvalues --- 0.02249 0.02270 0.02279 0.02305 0.02445 Eigenvalues --- 0.02462 0.02518 0.02901 0.03470 0.03911 Eigenvalues --- 0.04859 0.04910 0.05525 0.05565 0.05635 Eigenvalues --- 0.05709 0.05857 0.06119 0.06562 0.06627 Eigenvalues --- 0.07370 0.08202 0.08374 0.09258 0.12969 Eigenvalues --- 0.14397 0.15042 0.15462 0.15966 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16043 0.16079 0.16203 0.16845 0.17430 Eigenvalues --- 0.18212 0.19050 0.20031 0.21808 0.22084 Eigenvalues --- 0.22520 0.22740 0.23221 0.23822 0.24076 Eigenvalues --- 0.24459 0.24685 0.24784 0.24941 0.25010 Eigenvalues --- 0.25120 0.25580 0.25850 0.26600 0.27042 Eigenvalues --- 0.27683 0.29006 0.29388 0.31005 0.31403 Eigenvalues --- 0.32146 0.33075 0.33695 0.34449 0.34522 Eigenvalues --- 0.34530 0.34552 0.34785 0.35105 0.35256 Eigenvalues --- 0.35406 0.35417 0.35432 0.35505 0.35552 Eigenvalues --- 0.35573 0.35633 0.35807 0.35912 0.36030 Eigenvalues --- 0.36256 0.40974 0.41762 0.42447 0.42610 Eigenvalues --- 0.42995 0.44111 0.44988 0.45635 0.46374 Eigenvalues --- 0.46711 0.46812 0.47563 0.47649 0.47719 Eigenvalues --- 0.48910 0.49232 0.49745 0.51248 0.52454 Eigenvalues --- 0.53516 0.53900 0.55910 0.56821 0.60893 Eigenvalues --- 0.63994 0.66172 1.26461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.02378820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62743 0.37257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 0.00000 -0.00000 2.53605 R10 2.45073 0.00000 -0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 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0.00000 0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 -0.00000 -0.00000 0.00000 0.00000 2.62056 R35 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 -0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 -0.00000 0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 -0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 -0.00000 0.00000 2.61806 R46 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R47 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 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1.92836 A55 2.14378 -0.00000 -0.00000 0.00000 -0.00000 2.14378 A56 2.21103 0.00000 0.00000 -0.00000 0.00000 2.21103 A57 1.92256 -0.00000 0.00000 -0.00000 0.00000 1.92256 A58 2.10819 0.00000 -0.00000 -0.00000 -0.00000 2.10819 A59 2.25243 0.00000 0.00000 0.00000 0.00000 2.25243 A60 2.06952 0.00000 0.00000 -0.00000 0.00000 2.06952 A61 2.08599 0.00000 -0.00000 0.00000 0.00000 2.08599 A62 2.12767 -0.00000 -0.00000 -0.00000 -0.00000 2.12767 A63 2.12675 0.00000 0.00000 0.00000 0.00000 2.12675 A64 2.08308 0.00000 -0.00000 0.00000 0.00000 2.08308 A65 2.07336 -0.00000 -0.00000 -0.00000 -0.00000 2.07336 A66 2.00389 -0.00000 -0.00000 -0.00000 -0.00000 2.00389 A67 2.12258 -0.00000 -0.00000 0.00000 -0.00000 2.12258 A68 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 0.00000 0.00000 -0.00000 0.00000 2.10936 A70 2.10018 -0.00000 0.00000 -0.00000 0.00000 2.10018 A71 2.07362 0.00000 -0.00000 0.00000 -0.00000 2.07362 A72 2.10870 -0.00000 0.00000 -0.00000 0.00000 2.10870 A73 2.07132 -0.00000 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D98 -0.00259 0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D99 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D100 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13586 0.00000 -0.00000 0.00000 -0.00000 -3.13586 D102 0.01417 -0.00000 -0.00000 -0.00000 -0.00000 0.01416 D103 0.00494 0.00000 -0.00000 -0.00000 -0.00000 0.00494 D104 -3.12822 -0.00000 -0.00000 -0.00000 -0.00000 -3.12822 D105 3.13674 0.00000 0.00000 -0.00000 0.00000 3.13674 D106 -0.00285 -0.00000 0.00000 -0.00000 0.00000 -0.00285 D107 -0.00408 0.00000 0.00000 -0.00000 0.00000 -0.00408 D108 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D109 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D111 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D112 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D113 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D114 -3.13968 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D118 -3.14093 0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 -0.00000 0.00000 -0.00327 D121 0.00183 0.00000 -0.00000 0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.159491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722664 2.571859 2 9 0 -3.563212 -1.079032 1.751151 3 9 0 -7.003421 -1.085905 -1.415168 4 8 0 -0.861049 0.261820 -1.267193 5 7 0 -2.107420 2.032402 0.712556 6 7 0 1.542997 -1.031351 0.240430 7 7 0 -1.803216 2.730187 -0.401220 8 7 0 -3.486652 3.731692 0.713677 9 7 0 8.625023 0.979085 -1.666839 10 6 0 -1.548491 -0.219668 -0.143562 11 6 0 -0.888589 -1.574665 0.260128 12 6 0 -1.410700 0.799487 1.010320 13 6 0 -3.027495 -0.455814 -0.472251 14 6 0 -0.801806 -2.523285 -0.936539 15 6 0 0.472856 -1.397995 0.874656 16 6 0 -3.961874 -0.871110 0.476148 17 6 0 -3.506023 -0.266419 -1.770076 18 6 0 2.642430 -0.977843 1.065741 19 6 0 -5.299027 -1.089462 0.191714 20 6 0 -4.839472 -0.473300 -2.106981 21 6 0 -3.113892 2.640291 1.359475 22 6 0 2.393891 -1.320051 2.371695 23 6 0 -5.716081 -0.881635 -1.114394 24 6 0 3.935412 -0.568209 0.499880 25 6 0 -2.660009 3.737380 -0.356164 26 6 0 5.118498 -0.610053 1.251141 27 6 0 3.993893 -0.121241 -0.827461 28 6 0 6.324518 -0.212815 0.699308 29 6 0 5.195577 0.277619 -1.389816 30 6 0 6.370478 0.235310 -0.628200 31 6 0 7.613580 0.645426 -1.201624 32 1 0 -1.537099 -2.017813 1.022845 33 1 0 -0.349856 1.024248 1.148833 34 1 0 -1.820089 0.405594 1.940711 35 1 0 -0.139139 -2.106840 -1.696452 36 1 0 -1.790168 -2.680221 -1.376172 37 1 0 -0.406786 -3.491967 -0.619596 38 1 0 -1.040630 1.219528 -1.328218 39 1 0 -2.795523 0.044825 -2.527637 40 1 0 -5.988119 -1.409999 0.963779 41 1 0 -5.199832 -0.323437 -3.118368 42 1 0 -3.530527 2.262032 2.282763 43 1 0 3.076462 -1.352370 3.208769 44 1 0 -2.679234 4.499905 -1.122574 45 1 0 5.104008 -0.963548 2.277041 46 1 0 3.078100 -0.091497 -1.407355 47 1 0 7.235375 -0.249747 1.287319 48 1 0 5.231980 0.623942 -2.417304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609348 4.267314 6.290231 0.000000 5 N 5.067191 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325216 8.705472 3.118438 4.789053 7 N 5.928317 4.715977 6.529379 2.780364 1.349053 8 N 7.147300 4.921918 6.333157 4.780967 2.188577 9 N 9.349272 12.824647 15.766287 9.521541 11.043384 10 C 3.857281 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665180 2.951436 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915740 4.115204 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020232 4.295547 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246463 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244198 9.960372 4.387904 5.634482 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947500 3.766784 6.059011 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132100 5.852648 23 C 7.483443 3.589591 1.337698 4.990208 4.985157 24 C 3.977949 7.619448 11.117261 5.178564 6.582114 25 C 7.068147 5.334264 6.576534 4.018176 2.086736 26 C 4.704933 8.708733 12.420812 6.546537 7.712751 27 C 4.969414 8.042166 11.055175 4.889842 6.651004 28 C 6.078748 9.981178 13.522842 7.464903 8.725752 29 C 6.287353 9.403327 12.274990 6.057887 7.799551 30 C 6.764199 10.298883 13.462025 7.259751 8.769374 31 C 8.189405 11.688170 14.720728 8.483560 10.004281 32 H 2.771391 2.348802 6.057478 3.301219 4.101924 33 H 3.280634 3.887445 7.436180 2.584530 2.072618 34 H 3.389965 2.297504 6.352434 3.351280 2.058501 35 H 4.375201 4.966552 6.945488 2.513159 5.177912 36 H 4.787011 3.935434 5.451731 3.087191 5.164518 37 H 3.825625 4.626632 7.066658 3.836229 5.931731 38 H 5.200449 4.596663 6.393548 0.976308 2.442041 39 H 6.453106 4.490037 4.496949 2.319051 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193560 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849395 3.383250 6.078187 4.871257 2.131552 43 H 2.448005 6.803281 11.093053 6.176069 6.675356 44 H 8.004604 6.337527 7.070041 4.613900 3.127819 45 H 4.437426 8.683928 12.658484 7.045922 7.964171 46 H 4.894124 7.420135 10.130448 3.957445 5.991209 47 H 6.781159 10.840310 14.517090 8.505251 9.634644 48 H 7.110464 9.880868 12.394874 6.211191 8.102258 6 7 8 9 10 6 N 0.000000 7 N 5.075237 0.000000 8 N 6.943192 2.253878 0.000000 9 N 7.604908 10.649710 12.646596 0.000000 10 C 3.219251 2.972023 4.483812 10.356533 0.000000 11 C 2.491624 4.450357 5.925628 10.037114 1.560273 12 C 3.559358 2.423658 3.604913 10.388223 1.545674 13 C 4.661390 3.413870 4.376352 11.801150 1.533380 14 C 3.018149 5.374789 7.004023 10.082909 2.548136 15 C 1.296870 4.883672 6.482076 8.863832 2.551679 16 C 5.512245 4.289397 4.633362 12.901380 2.575429 17 C 5.488156 3.708499 4.706835 12.195254 2.545518 18 C 1.375774 5.972037 7.737526 6.862069 4.427308 19 C 6.842444 5.211716 5.176936 14.199024 3.864644 20 C 6.823318 4.731892 5.241011 13.549752 3.840560 21 C 6.034885 2.196816 1.321802 12.236026 3.590121 22 C 2.312933 6.458266 7.927794 7.773209 4.804138 23 C 7.385945 5.372560 5.440127 14.471861 4.330072 24 C 2.450605 6.680063 8.580320 5.392702 5.532512 25 C 6.384511 1.323087 1.352011 11.690937 4.115689 26 C 3.739416 7.861146 9.653405 4.830702 6.822488 27 C 2.824107 6.474473 8.554458 4.833491 5.585287 28 C 4.872732 8.713924 10.574422 3.508789 7.918002 29 C 4.208615 7.481678 9.577912 3.511396 6.876256 30 C 5.065917 8.548988 10.544588 2.591321 7.946820 31 C 6.460888 9.677961 11.679408 1.162226 9.263446 32 H 3.327503 4.964100 6.078910 10.930898 2.143353 33 H 2.938295 2.724913 4.166426 9.406301 2.157392 34 H 4.033128 3.299797 3.917393 11.065428 2.192924 35 H 2.781685 5.276705 7.148638 9.291627 2.821198 36 H 4.054894 5.497565 6.954003 11.043153 2.762617 37 H 3.255139 6.380666 7.965201 10.132157 3.498290 38 H 3.768586 1.929496 4.057503 9.674571 1.931998 39 H 5.257671 3.566160 4.957496 11.490983 2.703490 40 H 7.575244 6.042995 5.723363 15.039010 4.727938 41 H 7.566268 5.314557 5.836405 13.961738 4.710895 42 H 6.384211 3.225917 2.150315 12.845338 3.996793 43 H 3.356427 7.315090 8.668773 7.745564 5.823343 44 H 7.090826 2.102299 2.147998 11.852368 4.950901 45 H 4.102826 8.278073 9.914072 5.632544 7.118175 46 H 2.440299 5.727255 7.887428 5.655249 4.797806 47 H 5.840380 9.665779 11.451759 3.488294 8.899698 48 H 4.838610 7.615435 9.771167 3.493145 7.201137 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426040 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853225 5.820330 20 C 4.735576 4.805625 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598409 6.105730 5.422874 22 C 3.911294 4.562971 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541846 7.031340 5.322298 3.580265 25 C 5.633433 3.472645 4.210866 6.556345 6.140181 26 C 6.164226 6.683953 8.327729 6.595180 4.727005 27 C 5.209024 5.782284 7.038324 5.364741 4.114000 28 C 7.353668 7.807374 9.428242 7.668035 5.973051 29 C 6.570415 7.048113 8.306549 6.634691 5.499054 30 C 7.533870 7.971811 9.424641 7.690681 6.301444 31 C 8.907997 9.292689 10.722742 8.996095 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832355 4.230106 3.105963 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634577 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604073 43 H 4.946264 5.440431 7.184149 5.796169 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352372 6.866899 8.598706 6.902066 4.858291 46 H 4.551363 5.175744 6.187522 4.603143 3.701594 47 H 8.295138 8.713910 10.414655 8.643540 6.871711 48 H 7.033057 7.476940 8.553832 6.964502 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289151 6.805322 4.477671 4.968742 22 C 6.647586 7.285149 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785803 1.469627 9.254271 9.154415 25 C 4.860635 4.329583 7.236780 5.528380 5.054230 26 C 9.117122 9.144845 2.510091 10.482225 10.509845 27 C 8.096662 7.560313 2.478797 9.398645 8.932494 28 C 10.309850 10.136087 3.778534 11.667603 11.514242 29 C 9.415960 8.726878 3.758258 10.700787 10.088627 30 C 10.449940 9.954942 4.270775 11.773047 11.329249 31 C 11.794318 11.171400 5.699849 13.102925 12.535937 32 H 2.737396 3.839850 4.307184 3.962918 4.804893 33 H 4.134195 4.488568 3.601256 5.466090 5.744531 34 H 2.891740 4.130849 4.753267 4.170994 5.125714 35 H 4.567333 3.837770 4.079396 5.587905 4.993007 36 H 3.379390 2.987601 5.339378 4.159431 3.834427 37 H 4.550625 4.618769 4.296382 5.510379 5.565371 38 H 4.019972 2.912291 4.911660 5.076965 4.231234 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642320 4.776941 7.076957 4.328115 5.335282 43 H 7.565513 8.324499 2.218383 8.906209 9.575592 44 H 5.748816 4.880644 7.944467 6.311235 5.510758 45 H 9.243483 9.539275 2.743505 10.610730 10.878087 46 H 7.329162 6.596426 2.663010 8.586571 7.957587 47 H 11.243774 11.168059 4.655573 12.610182 12.544846 48 H 9.753677 8.807062 4.626348 10.983845 10.135797 21 22 23 24 25 21 C 0.000000 22 C 6.858905 0.000000 23 C 5.029451 8.838364 0.000000 24 C 7.792693 2.538749 9.790579 0.000000 25 C 2.086392 7.652498 5.590151 7.922782 0.000000 26 C 8.851481 3.030383 11.093134 1.402083 9.054765 27 C 7.932803 3.772499 9.743928 1.401797 7.706198 28 C 9.882288 4.412785 12.194789 2.423614 9.871159 29 C 9.065765 4.954892 10.976521 2.423714 8.645727 30 C 9.984391 5.218405 12.147793 2.801384 9.689591 31 C 11.207916 6.623961 13.417131 4.230478 10.762045 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810417 6.127884 4.617421 3.868192 34 H 2.646815 4.573974 5.115602 6.012494 4.133025 35 H 6.381466 4.856449 5.739530 4.877830 6.504311 36 H 6.127304 5.779526 4.326226 6.384547 6.556114 37 H 6.989258 4.637762 5.936941 5.353156 7.576929 38 H 3.679766 5.651084 5.130346 5.594545 3.147515 39 H 4.684810 7.266110 3.374203 7.405886 4.285863 40 H 4.982229 8.499907 2.161475 9.969970 6.270094 41 H 5.760721 9.423304 2.143365 9.828750 5.529078 42 H 1.081261 6.923725 5.118590 8.181026 3.146171 43 H 7.594847 1.080574 9.809186 2.948014 8.457032 44 H 3.131719 8.474574 6.179279 8.489504 1.081295 45 H 9.020170 2.735103 11.339439 2.163379 9.450526 46 H 7.311551 4.032208 8.834465 2.144710 6.977907 47 H 10.745457 5.075567 13.187407 3.407525 10.794296 48 H 9.379942 5.896471 11.127641 3.407679 8.730709 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806679 6.132903 8.072653 7.511249 8.386435 33 H 5.708266 4.907753 6.802915 6.144429 6.995938 34 H 7.046350 6.460861 8.261849 7.767133 8.585668 35 H 6.210589 4.666872 7.148836 5.851398 7.000138 36 H 7.675809 6.348608 8.731772 7.586148 8.698042 37 H 6.506447 5.547159 7.602816 6.796285 7.734596 38 H 6.923533 5.234008 7.772250 6.307239 7.508877 39 H 8.794302 7.001024 9.677536 8.075054 9.362677 40 H 11.139095 10.223014 12.373530 11.552598 12.568865 41 H 11.209045 9.477010 12.140739 10.555268 11.848427 42 H 9.171627 8.483536 10.283682 9.673191 10.517186 43 H 2.924595 4.318392 4.259794 5.319257 5.300339 44 H 9.620334 8.122358 10.324560 8.939338 10.016410 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311706 3.267959 0.000000 34 H 9.946151 2.606811 1.780840 0.000000 35 H 8.241630 3.058889 4.236008 4.729364 0.000000 36 H 9.976015 2.501622 4.708847 4.530437 1.776864 37 H 9.043398 2.479587 4.850441 4.872739 1.774776 38 H 8.674155 4.031669 2.578970 3.457737 3.465978 39 H 10.510397 4.294651 4.522941 4.587784 3.518083 40 H 13.925515 4.492717 6.144089 4.650081 6.463203 41 H 12.992157 5.782402 6.599056 6.127678 5.550945 42 H 11.787514 4.886534 3.596467 2.547343 6.813421 43 H 6.635374 5.148400 4.650946 5.354869 5.913587 44 H 10.991146 6.956144 4.760829 5.185097 7.101443 45 H 4.581250 6.840233 5.913443 7.066173 6.677301 46 H 4.599561 5.560272 4.419260 5.953898 3.807336 47 H 2.671930 8.952782 7.692721 9.102627 8.169157 48 H 2.674015 8.039524 6.635848 8.292868 6.068420 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971416 4.806462 0.000000 39 H 3.124498 4.674995 2.428617 0.000000 40 H 4.971079 6.163842 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390815 7.161699 4.508390 5.347540 4.611213 43 H 6.816814 5.600649 6.644498 8.326987 9.338626 44 H 7.239403 8.323882 3.672627 4.672843 7.087212 45 H 7.988905 6.719543 7.451194 9.300770 11.178518 46 H 5.513846 4.932361 4.323076 5.981058 9.463459 47 H 9.719147 8.517684 8.802957 10.735900 13.278240 48 H 7.830200 7.208894 6.394253 8.049121 11.893666 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468448 7.587732 0.000000 44 H 5.796658 4.162824 9.281039 0.000000 45 H 11.648575 9.217353 2.265004 10.098790 0.000000 46 H 8.456094 7.926539 4.785227 7.369462 4.294129 47 H 13.192796 11.099756 4.712144 11.254610 2.455969 48 H 10.498177 10.077475 6.340723 8.904309 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187961771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3206 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3147 596. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000300 -0.000001231 -0.000000891 2 9 0.000000123 -0.000001081 -0.000000367 3 9 -0.000000065 0.000000289 -0.000000184 4 8 -0.000000038 0.000000501 0.000000230 5 7 -0.000000267 -0.000000608 0.000001546 6 7 0.000000013 -0.000000015 -0.000000680 7 7 0.000000045 0.000000076 0.000001214 8 7 0.000000030 -0.000000924 0.000002107 9 7 -0.000000180 0.000001313 0.000000148 10 6 -0.000000081 -0.000000083 -0.000000024 11 6 0.000000077 -0.000000184 -0.000000725 12 6 0.000000033 -0.000000712 0.000000482 13 6 -0.000000064 0.000000052 0.000000009 14 6 0.000000075 0.000000423 -0.000001158 15 6 0.000000054 -0.000000446 -0.000000597 16 6 0.000000128 -0.000000450 -0.000000245 17 6 -0.000000010 0.000000671 0.000000170 18 6 0.000000121 -0.000000430 -0.000000433 19 6 0.000000117 -0.000000410 -0.000000203 20 6 -0.000000052 0.000000785 -0.000000013 21 6 -0.000000250 -0.000000540 0.000001393 22 6 0.000000104 -0.000001082 -0.000000641 23 6 -0.000000012 0.000000201 -0.000000055 24 6 0.000000087 -0.000000035 -0.000000390 25 6 -0.000000551 0.000000298 0.000002227 26 6 0.000000243 -0.000000333 -0.000000459 27 6 -0.000000016 0.000000696 -0.000000330 28 6 0.000000038 0.000000054 -0.000000527 29 6 0.000000103 0.000001019 -0.000000003 30 6 -0.000000005 0.000000678 -0.000000118 31 6 -0.000000228 0.000000999 0.000000063 32 1 0.000000178 -0.000000595 -0.000000896 33 1 0.000000055 -0.000000575 0.000000579 34 1 0.000000061 -0.000001062 0.000000326 35 1 0.000000045 0.000000837 -0.000001012 36 1 0.000000097 0.000000579 -0.000001207 37 1 0.000000175 0.000000276 -0.000001683 38 1 -0.000000163 0.000000673 0.000000707 39 1 -0.000000129 0.000001106 0.000000178 40 1 0.000000118 -0.000000835 -0.000000383 41 1 -0.000000148 0.000001256 0.000000108 42 1 0.000000053 -0.000001350 0.000001242 43 1 0.000000222 -0.000001430 -0.000000793 44 1 -0.000000277 0.000000358 0.000002419 45 1 0.000000138 -0.000000866 -0.000000677 46 1 -0.000000134 0.000000881 -0.000000159 47 1 0.000000025 -0.000000250 -0.000000428 48 1 -0.000000188 0.000001505 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000048 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 DE= -2.32D-11 DEPred=-2.16D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00235 0.00287 0.00319 0.00535 Eigenvalues --- 0.00664 0.00983 0.01256 0.01455 0.01501 Eigenvalues --- 0.01803 0.01892 0.02004 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02191 0.02210 0.02213 0.02227 0.02240 Eigenvalues --- 0.02249 0.02269 0.02279 0.02306 0.02444 Eigenvalues --- 0.02462 0.02518 0.02900 0.03465 0.03913 Eigenvalues --- 0.04866 0.04910 0.05518 0.05559 0.05632 Eigenvalues --- 0.05709 0.05865 0.06101 0.06558 0.06621 Eigenvalues --- 0.07383 0.08162 0.08370 0.09257 0.12970 Eigenvalues --- 0.14356 0.15088 0.15398 0.15968 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16015 Eigenvalues --- 0.16051 0.16082 0.16202 0.16831 0.17435 Eigenvalues --- 0.18208 0.19023 0.20122 0.21826 0.22087 Eigenvalues --- 0.22523 0.22736 0.23222 0.23834 0.24052 Eigenvalues --- 0.24484 0.24681 0.24777 0.24949 0.25007 Eigenvalues --- 0.25116 0.25582 0.25850 0.26604 0.26994 Eigenvalues --- 0.27694 0.29019 0.29387 0.31011 0.31386 Eigenvalues --- 0.32153 0.33072 0.33694 0.34445 0.34523 Eigenvalues --- 0.34537 0.34548 0.34786 0.35057 0.35265 Eigenvalues --- 0.35405 0.35414 0.35424 0.35511 0.35554 Eigenvalues --- 0.35571 0.35633 0.35825 0.35913 0.36035 Eigenvalues --- 0.36247 0.40872 0.41725 0.42440 0.42666 Eigenvalues --- 0.42988 0.44149 0.44983 0.45637 0.46377 Eigenvalues --- 0.46683 0.46797 0.47549 0.47655 0.47707 Eigenvalues --- 0.48925 0.49200 0.49741 0.51260 0.52542 Eigenvalues --- 0.53529 0.54029 0.55969 0.56851 0.60859 Eigenvalues --- 0.63967 0.66184 1.26421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.67296241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33178001D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 -0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 -0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96766 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 0.00000 0.00000 -0.00000 -0.00000 1.94468 A22 1.89453 -0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14875 -0.00000 0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 0.00000 0.00000 0.00000 0.00000 1.93095 A32 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 -0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 -0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 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0.00000 2.10819 A59 2.25243 -0.00000 0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 0.00000 0.00000 0.00000 0.00000 2.06952 A61 2.08599 0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 -0.00000 0.00000 -0.00000 -0.00000 2.12767 A63 2.12675 0.00000 0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07336 -0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 -0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A71 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 -0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.09054 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D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.129686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741949 -1.722662 2.571864 2 9 0 -3.563211 -1.079022 1.751156 3 9 0 -7.003421 -1.085911 -1.415162 4 8 0 -0.861048 0.261813 -1.267196 5 7 0 -2.107417 2.032404 0.712545 6 7 0 1.542996 -1.031351 0.240434 7 7 0 -1.803210 2.730186 -0.401233 8 7 0 -3.486651 3.731694 0.713655 9 7 0 8.625018 0.979098 -1.666835 10 6 0 -1.548490 -0.219670 -0.143562 11 6 0 -0.888590 -1.574666 0.260134 12 6 0 -1.410698 0.799491 1.010314 13 6 0 -3.027495 -0.455816 -0.472249 14 6 0 -0.801807 -2.523291 -0.936528 15 6 0 0.472856 -1.397993 0.874661 16 6 0 -3.961874 -0.871107 0.476152 17 6 0 -3.506023 -0.266428 -1.770075 18 6 0 2.642430 -0.977843 1.065744 19 6 0 -5.299027 -1.089459 0.191719 20 6 0 -4.839472 -0.473311 -2.106980 21 6 0 -3.113892 2.640296 1.359458 22 6 0 2.393893 -1.320051 2.371698 23 6 0 -5.716081 -0.881640 -1.114390 24 6 0 3.935412 -0.568208 0.499882 25 6 0 -2.660004 3.737378 -0.356184 26 6 0 5.118506 -0.610099 1.251127 27 6 0 3.993883 -0.121193 -0.827444 28 6 0 6.324525 -0.212857 0.699295 29 6 0 5.195566 0.277671 -1.389798 30 6 0 6.370475 0.235317 -0.628197 31 6 0 7.613576 0.645436 -1.201620 32 1 0 -1.537100 -2.017809 1.022854 33 1 0 -0.349853 1.024252 1.148826 34 1 0 -1.820088 0.405603 1.940708 35 1 0 -0.139139 -2.106850 -1.696443 36 1 0 -1.790169 -2.680229 -1.376160 37 1 0 -0.406788 -3.491971 -0.619580 38 1 0 -1.040627 1.219520 -1.328225 39 1 0 -2.795522 0.044812 -2.527639 40 1 0 -5.988119 -1.409992 0.963786 41 1 0 -5.199832 -0.323453 -3.118367 42 1 0 -3.530529 2.262040 2.282746 43 1 0 3.076464 -1.352366 3.208772 44 1 0 -2.679228 4.499900 -1.122597 45 1 0 5.104023 -0.963636 2.277012 46 1 0 3.078083 -0.091415 -1.407325 47 1 0 7.235388 -0.249827 1.287292 48 1 0 5.231962 0.624032 -2.417273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429700 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609352 4.267314 6.290231 0.000000 5 N 5.067197 3.588735 6.182385 2.933906 0.000000 6 N 2.560303 5.325214 8.705471 3.118437 4.789050 7 N 5.928322 4.715978 6.529383 2.780365 1.349053 8 N 7.147307 4.921916 6.333155 4.780966 2.188577 9 N 9.349271 12.824643 15.766285 9.521537 11.043373 10 C 3.857284 2.896126 5.667769 1.402482 2.473289 11 C 2.832783 3.102001 6.358982 2.388754 3.834210 12 C 3.665186 2.951435 6.380927 2.403802 1.447121 13 C 5.008017 2.370424 4.134501 2.416696 2.905430 14 C 3.915738 4.115205 6.383977 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219493 1.351960 3.588067 3.733348 3.453298 17 C 6.246465 3.614229 3.609614 2.743686 3.661165 18 C 2.536726 6.244198 9.960372 4.387905 5.634482 19 C 6.523759 2.333454 2.342443 4.863129 4.494848 20 C 7.389500 4.108642 2.352991 4.132009 4.657515 21 C 5.947507 3.766781 6.059008 4.199024 1.342021 22 C 1.712040 5.994185 10.134330 5.132103 5.852653 23 C 7.483444 3.589590 1.337698 4.990208 4.985158 24 C 3.977949 7.619446 11.117260 5.178564 6.582112 25 C 7.068153 5.334264 6.576536 4.018176 2.086736 26 C 4.704933 8.708739 12.420814 6.546545 7.712773 27 C 4.969413 8.042157 11.055170 4.889829 6.650971 28 C 6.078748 9.981181 13.522844 7.464908 8.725768 29 C 6.287352 9.403317 12.274986 6.057875 7.799519 30 C 6.764198 10.298880 13.462023 7.259749 8.769366 31 C 8.189404 11.688166 14.720726 8.483556 10.004271 32 H 2.771392 2.348802 6.057476 3.301219 4.101924 33 H 3.280641 3.887445 7.436181 2.584530 2.072618 34 H 3.389971 2.297503 6.352435 3.351280 2.058501 35 H 4.375199 4.966552 6.945488 2.513159 5.177912 36 H 4.787009 3.935435 5.451731 3.087191 5.164518 37 H 3.825620 4.626632 7.066657 3.836229 5.931730 38 H 5.200453 4.596663 6.393550 0.976308 2.442041 39 H 6.453107 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193560 41 H 8.345136 5.192463 2.595223 4.753359 5.457928 42 H 5.849402 3.383245 6.078180 4.871255 2.131551 43 H 2.448005 6.803282 11.093054 6.176072 6.675361 44 H 8.004610 6.337528 7.070045 4.613900 3.127819 45 H 4.437426 8.683939 12.658488 7.045936 7.964213 46 H 4.894123 7.420119 10.130440 3.957418 5.991150 47 H 6.781159 10.840318 14.517093 8.505261 9.634673 48 H 7.110463 9.880854 12.394867 6.211172 8.102208 6 7 8 9 10 6 N 0.000000 7 N 5.075233 0.000000 8 N 6.943189 2.253878 0.000000 9 N 7.604907 10.649695 12.646582 0.000000 10 C 3.219250 2.972024 4.483811 10.356529 0.000000 11 C 2.491624 4.450358 5.925627 10.037114 1.560273 12 C 3.559355 2.423658 3.604913 10.388214 1.545674 13 C 4.661389 3.413873 4.376349 11.801147 1.533380 14 C 3.018150 5.374790 7.004022 10.082912 2.548136 15 C 1.296870 4.883672 6.482075 8.863832 2.551679 16 C 5.512244 4.289399 4.633359 12.901376 2.575429 17 C 5.488155 3.708503 4.706832 12.195251 2.545518 18 C 1.375774 5.972036 7.737527 6.862068 4.427308 19 C 6.842443 5.211719 5.176934 14.199021 3.864644 20 C 6.823317 4.731896 5.241008 13.549749 3.840560 21 C 6.034883 2.196816 1.321802 12.236014 3.590120 22 C 2.312933 6.458270 7.927801 7.773208 4.804140 23 C 7.385944 5.372563 5.440125 14.471858 4.330072 24 C 2.450605 6.680059 8.580318 5.392702 5.532511 25 C 6.384508 1.323088 1.352010 11.690922 4.115689 26 C 3.739415 7.861168 9.653433 4.830702 6.822495 27 C 2.824110 6.474435 8.554420 4.833491 5.585275 28 C 4.872730 8.713940 10.574444 3.508788 7.918007 29 C 4.208617 7.481641 9.577874 3.511395 6.876245 30 C 5.065917 8.548978 10.544579 2.591321 7.946817 31 C 6.460888 9.677948 11.679397 1.162226 9.263442 32 H 3.327503 4.964100 6.078909 10.930898 2.143352 33 H 2.938291 2.724912 4.166427 9.406291 2.157392 34 H 4.033125 3.299797 3.917393 11.065419 2.192924 35 H 2.781685 5.276705 7.148636 9.291631 2.821198 36 H 4.054894 5.497567 6.954001 11.043156 2.762617 37 H 3.255141 6.380667 7.965200 10.132163 3.498290 38 H 3.768583 1.929496 4.057502 9.674563 1.931998 39 H 5.257670 3.566163 4.957494 11.490980 2.703490 40 H 7.575243 6.042998 5.723360 15.039006 4.727937 41 H 7.566267 5.314562 5.836403 13.961736 4.710895 42 H 6.384208 3.225917 2.150315 12.845329 3.996790 43 H 3.356427 7.315093 8.668780 7.745562 5.823345 44 H 7.090823 2.102299 2.147998 11.852351 4.950901 45 H 4.102822 8.278115 9.914125 5.632544 7.118188 46 H 2.440304 5.727188 7.887360 5.655249 4.797784 47 H 5.840378 9.665809 11.451798 3.488294 8.899707 48 H 4.838613 7.615376 9.771104 3.493145 7.201120 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835544 4.483664 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426040 5.897964 4.273203 2.218127 19 C 4.437573 4.399696 2.449942 4.853225 5.820329 20 C 4.735575 4.805625 2.440473 4.677083 6.161659 21 C 4.891460 2.532061 3.598406 6.105728 5.422874 22 C 3.911295 4.562975 6.182749 4.754434 2.436715 23 C 5.066978 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541844 7.031339 5.322299 3.580265 25 C 5.633433 3.472645 4.210867 6.556346 6.140182 26 C 6.164224 6.683969 8.327734 6.595168 4.727004 27 C 5.209026 5.782258 7.038315 5.364757 4.114002 28 C 7.353667 7.807385 9.428246 7.668026 5.973051 29 C 6.570417 7.048089 8.306541 6.634706 5.499056 30 C 7.533870 7.971805 9.424639 7.690684 6.301444 31 C 8.907997 9.292681 10.722739 8.996098 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139809 2.572798 34 H 2.759253 1.090128 2.832355 4.230106 3.105963 35 H 2.161733 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404608 2.736254 3.770821 3.740951 39 H 3.745767 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634577 6.461601 41 H 5.618417 5.715291 3.426151 5.379808 7.019851 42 H 5.078495 2.872597 3.902536 6.380363 5.604073 43 H 4.946265 5.440434 7.184151 5.796168 3.496989 44 H 6.482182 4.455503 5.010326 7.272176 6.979242 45 H 6.352367 6.866930 8.598715 6.902043 4.858288 46 H 4.551368 5.175698 6.187506 4.603175 3.701597 47 H 8.295136 8.713931 10.414662 8.643525 6.871710 48 H 7.033061 7.476903 8.553819 6.964526 6.129805 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718770 4.289148 6.805324 4.477667 4.968739 22 C 6.647587 7.285150 1.372732 7.999156 8.549683 23 C 2.367948 2.385952 8.638689 1.386739 1.385789 24 C 7.903127 7.785802 1.469627 9.254270 9.154415 25 C 4.860636 4.329584 7.236781 5.528381 5.054232 26 C 9.117127 9.144849 2.510091 10.482229 10.509848 27 C 8.096653 7.560306 2.478797 9.398638 8.932488 28 C 10.309854 10.136090 3.778534 11.667606 11.514245 29 C 9.415952 8.726872 3.758258 10.700781 10.088622 30 C 10.449937 9.954941 4.270775 11.773044 11.329248 31 C 11.794315 11.171397 5.699849 13.102922 12.535935 32 H 2.737395 3.839849 4.307184 3.962917 4.804892 33 H 4.134195 4.488568 3.601256 5.466090 5.744531 34 H 2.891740 4.130849 4.753267 4.170994 5.125714 35 H 4.567333 3.837770 4.079394 5.587905 4.993007 36 H 3.379391 2.987600 5.339377 4.159432 3.834427 37 H 4.550625 4.618769 4.296381 5.510378 5.565371 38 H 4.019972 2.912292 4.911660 5.076966 4.231235 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865558 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399012 1.084077 42 H 3.642314 4.776935 7.076959 4.328109 5.335275 43 H 7.565515 8.324500 2.218383 8.906210 9.575593 44 H 5.748817 4.880646 7.944467 6.311237 5.510761 45 H 9.243492 9.539282 2.743504 10.610736 10.878092 46 H 7.329147 6.596413 2.663010 8.586560 7.957577 47 H 11.243781 11.168065 4.655573 12.610187 12.544850 48 H 9.753664 8.807052 4.626348 10.983835 10.135789 21 22 23 24 25 21 C 0.000000 22 C 6.858912 0.000000 23 C 5.029448 8.838365 0.000000 24 C 7.792692 2.538748 9.790578 0.000000 25 C 2.086392 7.652503 5.590153 7.922779 0.000000 26 C 8.851507 3.030384 11.093137 1.402083 9.054790 27 C 7.932769 3.772497 9.743922 1.401797 7.706158 28 C 9.882308 4.412786 12.194791 2.423614 9.871178 29 C 9.065732 4.954890 10.976515 2.423714 8.645687 30 C 9.984384 5.218405 12.147791 2.801383 9.689581 31 C 11.207906 6.623959 13.417129 4.230477 10.762032 32 H 4.929251 4.214138 4.829345 5.685352 6.023689 33 H 3.208718 3.810422 6.127885 4.617419 3.868192 34 H 2.646816 4.573977 5.115602 6.012492 4.133025 35 H 6.381464 4.856447 5.739531 4.877830 6.504311 36 H 6.127302 5.779524 4.326226 6.384547 6.556115 37 H 6.989257 4.637758 5.936940 5.353157 7.576929 38 H 3.679765 5.651087 5.130348 5.594543 3.147515 39 H 4.684808 7.266112 3.374203 7.405886 4.285864 40 H 4.982226 8.499908 2.161475 9.969968 6.270095 41 H 5.760718 9.423306 2.143365 9.828749 5.529080 42 H 1.081261 6.923732 5.118583 8.181026 3.146171 43 H 7.594854 1.080574 9.809187 2.948013 8.457037 44 H 3.131719 8.474579 6.179282 8.489500 1.081295 45 H 9.020219 2.735106 11.339444 2.163379 9.450575 46 H 7.311491 4.032206 8.834455 2.144711 6.977836 47 H 10.745493 5.075568 13.187412 3.407525 10.794332 48 H 9.379888 5.896469 11.127633 3.407679 8.730644 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717218 3.718858 2.451897 2.453047 1.429095 32 H 6.806677 6.132905 8.072651 7.511252 8.386435 33 H 5.708285 4.907722 6.802929 6.144401 6.995931 34 H 7.046364 6.460838 8.261859 7.767112 8.585662 35 H 6.210577 4.666890 7.148826 5.851414 7.000141 36 H 7.675798 6.348623 8.731764 7.586162 8.698044 37 H 6.506429 5.547185 7.602802 6.796308 7.734601 38 H 6.923546 5.233984 7.772259 6.307216 7.508871 39 H 8.794306 7.001017 9.677539 8.075047 9.362675 40 H 11.139099 10.223007 12.373532 11.552592 12.568863 41 H 11.209048 9.477006 12.140741 10.555264 11.848426 42 H 9.171653 8.483505 10.283702 9.673160 10.517180 43 H 2.924598 4.318389 4.259796 5.319253 5.300337 44 H 9.620359 8.122316 10.324579 8.939295 10.016398 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311697 3.267959 0.000000 34 H 9.946143 2.606811 1.780840 0.000000 35 H 8.241633 3.058889 4.236007 4.729363 0.000000 36 H 9.976018 2.501622 4.708847 4.530438 1.776864 37 H 9.043404 2.479587 4.850441 4.872738 1.774776 38 H 8.674148 4.031669 2.578969 3.457736 3.465978 39 H 10.510395 4.294651 4.522941 4.587784 3.518083 40 H 13.925512 4.492716 6.144089 4.650081 6.463204 41 H 12.992155 5.782401 6.599056 6.127678 5.550945 42 H 11.787506 4.886531 3.596469 2.547343 6.813419 43 H 6.635372 5.148400 4.650950 5.354872 5.913585 44 H 10.991131 6.956145 4.760828 5.185097 7.101444 45 H 4.581250 6.840228 5.913482 7.066203 6.677277 46 H 4.599561 5.560277 4.419205 5.953858 3.807372 47 H 2.671929 8.952779 7.692746 9.102647 8.169141 48 H 2.674015 8.039528 6.635805 8.292835 6.068446 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124497 4.674994 2.428619 0.000000 40 H 4.971080 6.163841 6.053538 4.949664 0.000000 41 H 4.496163 6.265518 4.783760 2.503055 4.297202 42 H 6.390811 7.161697 4.508389 5.347536 4.611207 43 H 6.816813 5.600646 6.644500 8.326988 9.338627 44 H 7.239404 8.323883 3.672627 4.672845 7.087213 45 H 7.988883 6.719507 7.451217 9.300777 11.178525 46 H 5.513874 4.932408 4.323030 5.981045 9.463448 47 H 9.719132 8.517660 8.802974 10.735906 13.278245 48 H 7.830223 7.208931 6.394217 8.049111 11.893656 41 42 43 44 45 41 H 0.000000 42 H 6.216379 0.000000 43 H 10.468449 7.587741 0.000000 44 H 5.796661 4.162823 9.281043 0.000000 45 H 11.648579 9.217402 2.265013 10.098840 0.000000 46 H 8.456086 7.926483 4.785223 7.369388 4.294129 47 H 13.192800 11.099792 4.712147 11.254647 2.455970 48 H 10.498171 10.077426 6.340718 8.904239 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627618 0.0597914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8189551641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2343 2257. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1636 1443. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 -0.000001301 -0.000000827 2 9 0.000000166 -0.000001109 -0.000000216 3 9 0.000000066 0.000000309 -0.000000144 4 8 -0.000000085 0.000000644 0.000000249 5 7 0.000000121 -0.000000298 0.000000743 6 7 0.000000090 -0.000000040 -0.000000373 7 7 -0.000000502 0.000000145 0.000001781 8 7 -0.000000413 -0.000000216 0.000002015 9 7 -0.000000108 0.000001336 0.000000113 10 6 0.000000080 0.000000011 0.000000028 11 6 0.000000130 -0.000000143 -0.000000690 12 6 -0.000000000 -0.000000517 0.000000572 13 6 0.000000134 0.000000061 -0.000000081 14 6 0.000000119 0.000000423 -0.000001168 15 6 0.000000199 -0.000000402 -0.000000763 16 6 -0.000000000 -0.000000499 -0.000000161 17 6 -0.000000169 0.000000689 -0.000000060 18 6 0.000000192 -0.000000367 -0.000000686 19 6 -0.000000083 -0.000000420 -0.000000369 20 6 -0.000000117 0.000000751 0.000000100 21 6 0.000000034 -0.000001212 0.000001686 22 6 0.000000211 -0.000001005 -0.000000873 23 6 0.000000041 0.000000236 -0.000000137 24 6 -0.000000010 -0.000000024 -0.000000474 25 6 0.000000184 -0.000000287 0.000001848 26 6 -0.000000119 -0.000000346 -0.000000557 27 6 -0.000000061 0.000000572 -0.000000031 28 6 0.000000023 -0.000000016 -0.000000207 29 6 -0.000000309 0.000000940 -0.000000131 30 6 -0.000000094 0.000000670 -0.000000146 31 6 0.000000086 0.000001101 -0.000000073 32 1 0.000000145 -0.000000619 -0.000000873 33 1 -0.000000085 -0.000000639 0.000000568 34 1 0.000000054 -0.000001105 0.000000382 35 1 0.000000025 0.000000827 -0.000000993 36 1 0.000000058 0.000000568 -0.000001227 37 1 0.000000169 0.000000275 -0.000001695 38 1 -0.000000144 0.000000537 0.000000692 39 1 -0.000000141 0.000001094 0.000000222 40 1 0.000000139 -0.000000836 -0.000000359 41 1 -0.000000103 0.000001254 0.000000180 42 1 -0.000000122 -0.000001391 0.000001522 43 1 0.000000235 -0.000001434 -0.000000743 44 1 -0.000000370 0.000000453 0.000002441 45 1 0.000000178 -0.000000821 -0.000000654 46 1 0.000000016 0.000000858 -0.000000132 47 1 0.000000124 -0.000000209 -0.000000385 48 1 -0.000000128 0.000001500 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000064 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 DE= 4.27D-11 DEPred=-6.13D-12 R=-6.97D+00 Trust test=-6.97D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00136 0.00219 0.00300 0.00324 0.00532 Eigenvalues --- 0.00655 0.00984 0.01264 0.01440 0.01500 Eigenvalues --- 0.01803 0.01892 0.02009 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02183 Eigenvalues --- 0.02191 0.02210 0.02213 0.02230 0.02240 Eigenvalues --- 0.02249 0.02270 0.02279 0.02305 0.02447 Eigenvalues --- 0.02461 0.02518 0.02900 0.03478 0.03911 Eigenvalues --- 0.04842 0.04910 0.05527 0.05567 0.05635 Eigenvalues --- 0.05710 0.05854 0.06118 0.06562 0.06630 Eigenvalues --- 0.07359 0.08183 0.08373 0.09259 0.12939 Eigenvalues --- 0.14409 0.15001 0.15416 0.15967 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16048 0.16084 0.16202 0.16847 0.17433 Eigenvalues --- 0.18158 0.19063 0.20015 0.21796 0.22084 Eigenvalues --- 0.22522 0.22738 0.23201 0.23806 0.24080 Eigenvalues --- 0.24439 0.24684 0.24769 0.24947 0.25012 Eigenvalues --- 0.25120 0.25579 0.25850 0.26606 0.27039 Eigenvalues --- 0.27666 0.29009 0.29394 0.31012 0.31403 Eigenvalues --- 0.32151 0.33073 0.33680 0.34448 0.34524 Eigenvalues --- 0.34529 0.34555 0.34785 0.35108 0.35259 Eigenvalues --- 0.35404 0.35417 0.35437 0.35501 0.35553 Eigenvalues --- 0.35578 0.35629 0.35812 0.35927 0.36031 Eigenvalues --- 0.36291 0.40986 0.41817 0.42452 0.42587 Eigenvalues --- 0.43014 0.44057 0.44975 0.45642 0.46373 Eigenvalues --- 0.46688 0.46805 0.47569 0.47652 0.47731 Eigenvalues --- 0.48900 0.49275 0.49747 0.51260 0.52334 Eigenvalues --- 0.53493 0.53869 0.55876 0.56844 0.60938 Eigenvalues --- 0.63947 0.66229 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.81291819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36472612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 -0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96766 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A17 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 0.00000 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0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-3.355052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722648 2.571858 2 9 0 -3.563217 -1.079051 1.751140 3 9 0 -7.003412 -1.085908 -1.415194 4 8 0 -0.861046 0.261843 -1.267178 5 7 0 -2.107432 2.032399 0.712582 6 7 0 1.543000 -1.031350 0.240426 7 7 0 -1.803227 2.730198 -0.401186 8 7 0 -3.486676 3.731680 0.713712 9 7 0 8.625035 0.979038 -1.666860 10 6 0 -1.548492 -0.219660 -0.143556 11 6 0 -0.888587 -1.574659 0.260123 12 6 0 -1.410708 0.799485 1.010337 13 6 0 -3.027493 -0.455808 -0.472253 14 6 0 -0.801802 -2.523269 -0.936550 15 6 0 0.472858 -1.397989 0.874652 16 6 0 -3.961874 -0.871119 0.476137 17 6 0 -3.506016 -0.266400 -1.770078 18 6 0 2.642432 -0.977835 1.065739 19 6 0 -5.299025 -1.089474 0.191695 20 6 0 -4.839463 -0.473285 -2.106991 21 6 0 -3.113912 2.640276 1.359501 22 6 0 2.393890 -1.320035 2.371694 23 6 0 -5.716075 -0.881635 -1.114412 24 6 0 3.935416 -0.568208 0.499876 25 6 0 -2.660026 3.737384 -0.356125 26 6 0 5.118490 -0.609985 1.251159 27 6 0 3.993910 -0.121317 -0.827490 28 6 0 6.324512 -0.212759 0.699321 29 6 0 5.195596 0.277531 -1.389850 30 6 0 6.370486 0.235287 -0.628212 31 6 0 7.613590 0.645389 -1.201641 32 1 0 -1.537096 -2.017812 1.022838 33 1 0 -0.349865 1.024248 1.148855 34 1 0 -1.820099 0.405583 1.940724 35 1 0 -0.139141 -2.106814 -1.696464 36 1 0 -1.790165 -2.680211 -1.376179 37 1 0 -0.406772 -3.491950 -0.619616 38 1 0 -1.040633 1.219549 -1.328197 39 1 0 -2.795515 0.044855 -2.527634 40 1 0 -5.988119 -1.410023 0.963754 41 1 0 -5.199820 -0.323412 -3.118378 42 1 0 -3.530549 2.262003 2.282783 43 1 0 3.076459 -1.352353 3.208769 44 1 0 -2.679252 4.499917 -1.122527 45 1 0 5.103990 -0.963414 2.277081 46 1 0 3.078125 -0.091622 -1.407400 47 1 0 7.235359 -0.249639 1.287349 48 1 0 5.232010 0.623794 -2.417358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734564 4.675539 0.000000 4 O 4.609337 4.267314 6.290231 0.000000 5 N 5.067173 3.588738 6.182386 2.933905 0.000000 6 N 2.560304 5.325221 8.705471 3.118438 4.789065 7 N 5.928299 4.715978 6.529380 2.780364 1.349052 8 N 7.147283 4.921916 6.333153 4.780966 2.188577 9 N 9.349273 12.824661 15.766284 9.521546 11.043422 10 C 3.857273 2.896126 5.667769 1.402481 2.473289 11 C 2.832783 3.101999 6.358982 2.388754 3.834211 12 C 3.665164 2.951437 6.380928 2.403801 1.447121 13 C 5.008011 2.370424 4.134501 2.416697 2.905430 14 C 3.915748 4.115198 6.383970 2.805293 5.017810 15 C 1.748806 4.142445 7.825306 3.020228 4.295548 16 C 5.219491 1.351960 3.588066 3.733348 3.453300 17 C 6.246460 3.614229 3.609614 2.743687 3.661164 18 C 2.536727 6.244204 9.960372 4.387899 5.634486 19 C 6.523759 2.333454 2.342443 4.863130 4.494851 20 C 7.389498 4.108641 2.352991 4.132009 4.657515 21 C 5.947483 3.766782 6.059008 4.199023 1.342021 22 C 1.712039 5.994187 10.134329 5.132089 5.852638 23 C 7.483444 3.589591 1.337697 4.990209 4.985159 24 C 3.977949 7.619456 11.117259 5.178562 6.582128 25 C 7.068129 5.334263 6.576532 4.018176 2.086736 26 C 4.704933 8.708733 12.420807 6.546522 7.712730 27 C 4.969416 8.042186 11.055176 4.889860 6.651067 28 C 6.078749 9.981180 13.522837 7.464892 8.725743 29 C 6.287355 9.403346 12.274991 6.057904 7.799615 30 C 6.764200 10.298895 13.462022 7.259754 8.769403 31 C 8.189406 11.688183 14.720725 8.483564 10.004315 32 H 2.771394 2.348800 6.057479 3.301219 4.101921 33 H 3.280614 3.887447 7.436181 2.584527 2.072618 34 H 3.389952 2.297508 6.352438 3.351280 2.058500 35 H 4.375211 4.966544 6.945472 2.513159 5.177911 36 H 4.787015 3.935422 5.451722 3.087203 5.164521 37 H 3.825636 4.626630 7.066657 3.836230 5.931731 38 H 5.200437 4.596663 6.393546 0.976308 2.442041 39 H 6.453102 4.490037 4.496948 2.319052 3.863003 40 H 6.926581 2.570928 2.606772 5.836015 5.193563 41 H 8.345133 5.192463 2.595223 4.753359 5.457927 42 H 5.849378 3.383246 6.078184 4.871253 2.131551 43 H 2.448003 6.803284 11.093053 6.176057 6.675345 44 H 8.004586 6.337527 7.070039 4.613900 3.127818 45 H 4.437426 8.683920 12.658479 7.045898 7.964117 46 H 4.894126 7.420163 10.130452 3.957482 5.991310 47 H 6.781159 10.840308 14.517083 8.505234 9.634615 48 H 7.110466 9.880894 12.394876 6.211219 8.102351 6 7 8 9 10 6 N 0.000000 7 N 5.075248 0.000000 8 N 6.943205 2.253878 0.000000 9 N 7.604907 10.649748 12.646648 0.000000 10 C 3.219256 2.972023 4.483810 10.356543 0.000000 11 C 2.491624 4.450358 5.925626 10.037113 1.560274 12 C 3.559370 2.423658 3.604913 10.388251 1.545674 13 C 4.661391 3.413870 4.376348 11.801156 1.533379 14 C 3.018144 5.374791 7.004020 10.082894 2.548137 15 C 1.296869 4.883672 6.482077 8.863832 2.551678 16 C 5.512248 4.289398 4.633359 12.901388 2.575429 17 C 5.488155 3.708498 4.706829 12.195253 2.545518 18 C 1.375774 5.972039 7.737533 6.862069 4.427309 19 C 6.842446 5.211718 5.176933 14.199029 3.864644 20 C 6.823316 4.731892 5.241005 13.549748 3.840559 21 C 6.034898 2.196816 1.321802 12.236072 3.590119 22 C 2.312932 6.458253 7.927786 7.773211 4.804132 23 C 7.385944 5.372561 5.440123 14.471860 4.330072 24 C 2.450605 6.680075 8.580338 5.392703 5.532516 25 C 6.384522 1.323087 1.352011 11.690984 4.115688 26 C 3.739419 7.861121 9.653382 4.830702 6.822480 27 C 2.824104 6.474540 8.554534 4.833492 5.585307 28 C 4.872733 8.713911 10.574413 3.508789 7.917997 29 C 4.208613 7.481747 9.577994 3.511396 6.876275 30 C 5.065917 8.549017 10.544627 2.591321 7.946828 31 C 6.460888 9.677995 11.679455 1.162226 9.263455 32 H 3.327502 4.964098 6.078905 10.930896 2.143352 33 H 2.938309 2.724913 4.166428 9.406334 2.157391 34 H 4.033141 3.299797 3.917392 11.065457 2.192925 35 H 2.781684 5.276704 7.148633 9.291617 2.821195 36 H 4.054891 5.497572 6.954002 11.043142 2.762622 37 H 3.255125 6.380667 7.965199 10.132127 3.498291 38 H 3.768592 1.929497 4.057502 9.674589 1.931998 39 H 5.257669 3.566158 4.957490 11.490979 2.703491 40 H 7.575247 6.042997 5.723360 15.039017 4.727938 41 H 7.566265 5.314556 5.836399 13.961729 4.710895 42 H 6.384222 3.225916 2.150316 12.845384 3.996788 43 H 3.356427 7.315076 8.668763 7.745569 5.823337 44 H 7.090837 2.102299 2.147998 11.852418 4.950900 45 H 4.102832 8.278015 9.914009 5.632543 7.118158 46 H 2.440292 5.727367 7.887545 5.655249 4.797841 47 H 5.840383 9.665744 11.451725 3.488294 8.899687 48 H 4.838606 7.615539 9.771286 3.493146 7.201166 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522522 2.527414 0.000000 14 C 1.529516 3.898952 3.073055 0.000000 15 C 1.504125 2.897434 3.867081 2.484244 0.000000 16 C 3.160178 3.095922 1.394631 3.835537 4.483666 17 C 3.561487 3.641035 1.396141 3.619530 4.909840 18 C 3.670600 4.426045 5.897964 4.273204 2.218128 19 C 4.437573 4.399698 2.449942 4.853218 5.820331 20 C 4.735575 4.805625 2.440473 4.677079 6.161658 21 C 4.891459 2.532061 3.598406 6.105727 5.422876 22 C 3.911294 4.562963 6.182743 4.754440 2.436714 23 C 5.066978 5.086935 2.796814 5.184272 6.521188 24 C 4.933703 5.541858 7.031341 5.322294 3.580265 25 C 5.633432 3.472645 4.210864 6.556345 6.140182 26 C 6.164229 6.683938 8.327722 6.595194 4.727008 27 C 5.209020 5.782334 7.038336 5.364711 4.113999 28 C 7.353670 7.807368 9.428237 7.668043 5.973053 29 C 6.570411 7.048162 8.306561 6.634662 5.499053 30 C 7.533869 7.971834 9.424645 7.690670 6.301444 31 C 8.907996 9.292715 10.722747 8.996082 7.712097 32 H 1.094844 2.820159 2.626107 2.152985 2.108568 33 H 2.798996 1.093204 3.462405 4.139811 2.572798 34 H 2.759255 1.090128 2.832358 4.230107 3.105967 35 H 2.161734 4.170159 3.545009 1.090882 2.736350 36 H 2.170846 4.236476 2.701117 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093087 2.718687 38 H 3.217682 2.404610 2.736252 3.770824 3.740949 39 H 3.745769 3.873550 2.128160 3.619627 4.933519 40 H 5.150479 5.082990 3.426069 5.634568 6.461603 41 H 5.618417 5.715291 3.426151 5.379805 7.019849 42 H 5.078492 2.872595 3.902535 6.380359 5.604074 43 H 4.946264 5.440421 7.184146 5.796173 3.496988 44 H 6.482181 4.455503 5.010323 7.272176 6.979242 45 H 6.352379 6.866859 8.598693 6.902098 4.858296 46 H 4.551356 5.175823 6.187544 4.603090 3.701590 47 H 8.295142 8.713890 10.414646 8.643557 6.871713 48 H 7.033051 7.477009 8.553850 6.964458 6.129801 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631431 6.808187 0.000000 19 C 1.384398 2.782244 7.990191 0.000000 20 C 2.756989 1.390824 8.142452 2.423808 0.000000 21 C 3.718771 4.289147 6.805330 4.477669 4.968738 22 C 6.647586 7.285144 1.372732 7.999156 8.549678 23 C 2.367948 2.385953 8.638689 1.386738 1.385789 24 C 7.903133 7.785800 1.469627 9.254274 9.154412 25 C 4.860634 4.329579 7.236784 5.528379 5.054227 26 C 9.117119 9.144836 2.510092 10.482223 10.509837 27 C 8.096675 7.560319 2.478797 9.398655 8.932496 28 C 10.309849 10.136079 3.778534 11.667602 11.514235 29 C 9.415973 8.726883 3.758258 10.700797 10.088628 30 C 10.449947 9.954941 4.270775 11.773051 11.329246 31 C 11.794326 11.171398 5.699850 13.102930 12.535933 32 H 2.737396 3.839853 4.307185 3.962918 4.804895 33 H 4.134196 4.488567 3.601261 5.466092 5.744530 34 H 2.891744 4.130851 4.753275 4.170998 5.125716 35 H 4.567322 3.837758 4.079400 5.587891 4.992992 36 H 3.379380 2.987605 5.339378 4.159420 3.834427 37 H 4.550624 4.618771 4.296375 5.510377 5.565372 38 H 4.019971 2.912288 4.911658 5.076964 4.231231 39 H 3.349931 1.084243 6.597688 3.866395 2.150146 40 H 2.152640 3.865559 8.641967 1.083364 3.409746 41 H 3.840968 2.165671 8.912688 3.399011 1.084077 42 H 3.642315 4.776935 7.076965 4.328112 5.335276 43 H 7.565514 8.324494 2.218383 8.906210 9.575588 44 H 5.748815 4.880640 7.944470 6.311234 5.510755 45 H 9.243474 9.539263 2.743507 10.610724 10.878078 46 H 7.329183 6.596439 2.663009 8.586586 7.957594 47 H 11.243769 11.168048 4.655574 12.610177 12.544835 48 H 9.753696 8.807072 4.626348 10.983858 10.135801 21 22 23 24 25 21 C 0.000000 22 C 6.858898 0.000000 23 C 5.029449 8.838363 0.000000 24 C 7.792711 2.538749 9.790579 0.000000 25 C 2.086392 7.652487 5.590149 7.922797 0.000000 26 C 8.851462 3.030382 11.093129 1.402083 9.054739 27 C 7.932872 3.772501 9.743932 1.401797 7.706272 28 C 9.882282 4.412785 12.194784 2.423614 9.871146 29 C 9.065838 4.954895 10.976524 2.423714 8.645806 30 C 9.984427 5.218407 12.147792 2.801384 9.689626 31 C 11.207959 6.623963 13.417130 4.230478 10.762087 32 H 4.929247 4.214138 4.829348 5.685352 6.023686 33 H 3.208719 3.810405 6.127885 4.617436 3.868193 34 H 2.646814 4.573969 5.115605 6.012508 4.133024 35 H 6.381461 4.856457 5.739515 4.877830 6.504308 36 H 6.127302 5.779528 4.326219 6.384544 6.556119 37 H 6.989256 4.637764 5.936940 5.353141 7.576928 38 H 3.679765 5.651073 5.130345 5.594549 3.147515 39 H 4.684806 7.266104 3.374203 7.405882 4.285858 40 H 4.982228 8.499911 2.161475 9.969974 6.270094 41 H 5.760717 9.423300 2.143365 9.828744 5.529074 42 H 1.081261 6.923719 5.118585 8.181044 3.146171 43 H 7.594839 1.080574 9.809186 2.948015 8.457018 44 H 3.131719 8.474562 6.179277 8.489518 1.081295 45 H 9.020114 2.735100 11.339432 2.163380 9.450462 46 H 7.311658 4.032211 8.834473 2.144710 6.978026 47 H 10.745429 5.075566 13.187400 3.407526 10.794258 48 H 9.380047 5.896474 11.127648 3.407679 8.730828 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806683 6.132898 8.072655 7.511245 8.386434 33 H 5.708247 4.907814 6.802909 6.144488 6.995966 34 H 7.046339 6.460908 8.261847 7.767180 8.585692 35 H 6.210609 4.666843 7.148849 5.851370 7.000132 36 H 7.675822 6.348584 8.731781 7.586123 8.698034 37 H 6.506461 5.547106 7.602820 6.796232 7.734571 38 H 6.923516 5.234047 7.772239 6.307277 7.508890 39 H 8.794292 7.001028 9.677526 8.075057 9.362673 40 H 11.139095 10.223025 12.373531 11.552609 12.568871 41 H 11.209036 9.477008 12.140729 10.555264 11.848419 42 H 9.171611 8.483601 10.283677 9.673260 10.517222 43 H 2.924592 4.318397 4.259794 5.319263 5.300343 44 H 9.620305 8.122435 10.324545 8.939420 10.016445 45 H 1.085191 3.402906 2.131310 3.872301 3.388454 46 H 3.391124 1.084361 3.871947 2.149479 3.399064 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311737 3.267955 0.000000 34 H 9.946178 2.606809 1.780840 0.000000 35 H 8.241621 3.058889 4.236011 4.729365 0.000000 36 H 9.976006 2.501619 4.708850 4.530438 1.776864 37 H 9.043370 2.479590 4.850440 4.872740 1.774776 38 H 8.674172 4.031668 2.578970 3.457737 3.465977 39 H 10.510394 4.294655 4.522940 4.587786 3.518074 40 H 13.925522 4.492717 6.144091 4.650085 6.463190 41 H 12.992149 5.782405 6.599055 6.127680 5.550930 42 H 11.787556 4.886526 3.596468 2.547339 6.813414 43 H 6.635379 5.148400 4.650933 5.354863 5.913595 44 H 10.991190 6.956142 4.760830 5.185096 7.101441 45 H 4.581249 6.840242 5.913394 7.066137 6.677339 46 H 4.599561 5.560264 4.419357 5.953969 3.807277 47 H 2.671929 8.952786 7.692697 9.102611 8.169180 48 H 2.674016 8.039517 6.635929 8.292932 6.068375 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971427 4.806463 0.000000 39 H 3.124510 4.674999 2.428614 0.000000 40 H 4.971065 6.163840 6.053537 4.949664 0.000000 41 H 4.496166 6.265520 4.783755 2.503054 4.297202 42 H 6.390807 7.161694 4.508388 5.347535 4.611210 43 H 6.816816 5.600652 6.644486 8.326980 9.338630 44 H 7.239410 8.323882 3.672627 4.672838 7.087211 45 H 7.988934 6.719587 7.451158 9.300757 11.178514 46 H 5.513802 4.932275 4.323148 5.981070 9.463474 47 H 9.719164 8.517703 8.802934 10.735887 13.278238 48 H 7.830162 7.208820 6.394313 8.049130 11.893680 41 42 43 44 45 41 H 0.000000 42 H 6.216380 0.000000 43 H 10.468443 7.587725 0.000000 44 H 5.796653 4.162824 9.281024 0.000000 45 H 11.648565 9.217300 2.264994 10.098722 0.000000 46 H 8.456095 7.926637 4.785234 7.369585 4.294129 47 H 13.192784 11.099730 4.712142 11.254568 2.455968 48 H 10.498176 10.077573 6.340730 8.904436 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627615 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8185848417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1451 738. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1450 728. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 -0.000001230 -0.000001098 2 9 0.000000092 -0.000001078 -0.000000403 3 9 -0.000000195 0.000000257 -0.000000188 4 8 -0.000000143 0.000000529 0.000000023 5 7 -0.000000362 -0.000000509 0.000001386 6 7 0.000000248 -0.000000119 -0.000000468 7 7 -0.000000079 0.000000197 0.000001462 8 7 -0.000000067 -0.000000516 0.000001993 9 7 -0.000000254 0.000001291 0.000000189 10 6 0.000000172 -0.000000205 0.000000300 11 6 0.000000064 -0.000000115 -0.000000634 12 6 -0.000000001 -0.000000597 0.000000325 13 6 -0.000000141 0.000000160 -0.000000417 14 6 0.000000090 0.000000296 -0.000001279 15 6 0.000000121 -0.000000276 -0.000000442 16 6 0.000000038 -0.000000504 0.000000089 17 6 0.000000055 0.000000680 0.000000209 18 6 -0.000000180 -0.000000338 -0.000000661 19 6 0.000000034 -0.000000390 -0.000000255 20 6 -0.000000314 0.000000705 0.000000098 21 6 0.000000177 -0.000001144 0.000001511 22 6 0.000000379 -0.000001109 -0.000000556 23 6 0.000000339 0.000000323 -0.000000205 24 6 0.000000149 -0.000000030 -0.000000430 25 6 -0.000000437 0.000000059 0.000002064 26 6 0.000000202 -0.000000274 -0.000000559 27 6 -0.000000125 0.000000632 -0.000000237 28 6 -0.000000150 -0.000000121 -0.000000179 29 6 -0.000000079 0.000000991 0.000000024 30 6 -0.000000058 0.000000694 -0.000000203 31 6 0.000000115 0.000001131 -0.000000129 32 1 0.000000242 -0.000000682 -0.000000886 33 1 -0.000000027 -0.000000500 0.000000622 34 1 0.000000023 -0.000001181 0.000000318 35 1 0.000000051 0.000000862 -0.000000981 36 1 0.000000084 0.000000609 -0.000001213 37 1 0.000000122 0.000000285 -0.000001676 38 1 -0.000000072 0.000000661 0.000000729 39 1 -0.000000077 0.000001074 0.000000237 40 1 0.000000157 -0.000000852 -0.000000348 41 1 -0.000000139 0.000001256 0.000000121 42 1 -0.000000102 -0.000001213 0.000001324 43 1 0.000000259 -0.000001426 -0.000000817 44 1 -0.000000322 0.000000406 0.000002422 45 1 0.000000160 -0.000000892 -0.000000661 46 1 -0.000000048 0.000000903 -0.000000161 47 1 0.000000118 -0.000000233 -0.000000412 48 1 -0.000000164 0.000001534 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000678 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 0.000000060 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 60 DE= -1.82D-12 DEPred=-3.36D-11 R= 5.42D-02 Trust test= 5.42D-02 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00130 0.00231 0.00291 0.00320 0.00533 Eigenvalues --- 0.00658 0.00982 0.01255 0.01457 0.01502 Eigenvalues --- 0.01804 0.01892 0.02006 0.02058 0.02074 Eigenvalues --- 0.02136 0.02143 0.02175 0.02175 0.02183 Eigenvalues --- 0.02191 0.02210 0.02213 0.02229 0.02240 Eigenvalues --- 0.02249 0.02269 0.02279 0.02306 0.02445 Eigenvalues --- 0.02463 0.02518 0.02898 0.03467 0.03911 Eigenvalues --- 0.04853 0.04910 0.05522 0.05563 0.05633 Eigenvalues --- 0.05710 0.05859 0.06110 0.06560 0.06621 Eigenvalues --- 0.07387 0.08155 0.08371 0.09255 0.12978 Eigenvalues --- 0.14365 0.15095 0.15461 0.15968 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16048 0.16082 0.16204 0.16832 0.17436 Eigenvalues --- 0.18194 0.19027 0.20085 0.21846 0.22086 Eigenvalues --- 0.22523 0.22736 0.23217 0.23831 0.24056 Eigenvalues --- 0.24479 0.24680 0.24772 0.24961 0.25006 Eigenvalues --- 0.25115 0.25583 0.25850 0.26599 0.26999 Eigenvalues --- 0.27704 0.29016 0.29398 0.31059 0.31383 Eigenvalues --- 0.32170 0.33098 0.33657 0.34444 0.34525 Eigenvalues --- 0.34532 0.34552 0.34786 0.35057 0.35267 Eigenvalues --- 0.35405 0.35418 0.35441 0.35503 0.35554 Eigenvalues --- 0.35574 0.35631 0.35814 0.35919 0.36034 Eigenvalues --- 0.36272 0.40955 0.41798 0.42456 0.42703 Eigenvalues --- 0.43025 0.44132 0.44971 0.45642 0.46357 Eigenvalues --- 0.46646 0.46795 0.47544 0.47651 0.47719 Eigenvalues --- 0.48912 0.49251 0.49749 0.51245 0.52372 Eigenvalues --- 0.53501 0.53849 0.55897 0.56862 0.60926 Eigenvalues --- 0.63930 0.66299 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.75399964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61095 0.38905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 -0.00000 0.00000 2.50027 R13 2.49784 0.00000 -0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 -0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R23 2.06004 0.00000 -0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 -0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 -0.00000 0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 -0.00000 0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 -0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 -0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R38 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 0.00000 -0.00000 0.00000 2.04199 R40 2.64955 0.00000 -0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 -0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 0.00000 2.04915 R47 2.64913 0.00000 -0.00000 0.00000 0.00000 2.64913 R48 2.04996 0.00000 -0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 -0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 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1.98245 A37 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 0.00000 -0.00000 0.00000 0.00000 2.18989 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15840 -0.00000 -0.00000 -0.00000 -0.00000 2.15840 A42 2.13366 -0.00000 -0.00000 -0.00000 -0.00000 2.13366 A43 2.05312 -0.00000 -0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00019 0.00000 0.00000 0.00000 0.00000 2.00019 A46 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 -0.00000 -0.00000 -0.00000 2.20817 A48 2.04919 -0.00000 0.00000 -0.00000 0.00000 2.04919 A49 2.11134 -0.00000 -0.00000 -0.00000 -0.00000 2.11134 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06781 -0.00000 -0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 0.00000 0.00000 -0.00000 0.00000 2.12249 A53 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A54 1.92836 0.00000 0.00000 -0.00000 0.00000 1.92836 A55 2.14378 0.00000 0.00000 0.00000 0.00000 2.14378 A56 2.21103 -0.00000 -0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 -0.00000 -0.00000 -0.00000 -0.00000 1.92256 A58 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A59 2.25243 0.00000 -0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 -0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 -0.00000 0.00000 -0.00000 -0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 -0.00000 -0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 -0.00000 -0.00000 -0.00000 -0.00000 2.00389 A67 2.12258 0.00000 -0.00000 0.00000 -0.00000 2.12258 A68 2.15671 0.00000 0.00000 -0.00000 0.00000 2.15671 A69 2.10936 0.00000 -0.00000 0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 -0.00000 0.00000 -0.00000 2.10018 A71 2.07362 -0.00000 0.00000 -0.00000 0.00000 2.07362 A72 2.10870 -0.00000 -0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A75 2.09177 0.00000 -0.00000 0.00000 -0.00000 2.09177 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 -0.00000 -0.00000 -0.00000 -0.00000 2.09054 A78 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A79 2.10069 -0.00000 -0.00000 -0.00000 -0.00000 2.10069 A80 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A81 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A82 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A83 2.09757 -0.00000 -0.00000 -0.00000 -0.00000 2.09757 A84 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 A85 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 -0.00000 -0.00000 -0.00000 0.00643 D2 3.12627 -0.00000 -0.00000 -0.00000 -0.00000 3.12627 D3 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13252 0.00000 -0.00000 0.00000 -0.00000 3.13251 D5 -2.79521 0.00000 0.00000 0.00000 0.00000 -2.79521 D6 -0.71523 0.00000 0.00000 0.00000 0.00000 -0.71522 D7 1.40801 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0.00000 0.00000 0.00001 -1.02705 D63 1.93084 0.00000 0.00001 0.00000 0.00001 1.93085 D64 -1.23523 0.00000 0.00001 0.00000 0.00001 -1.23522 D65 -2.17802 0.00000 0.00001 0.00000 0.00001 -2.17801 D66 0.93910 -0.00000 0.00001 0.00000 0.00001 0.93911 D67 -0.10773 0.00000 0.00001 0.00000 0.00001 -0.10772 D68 3.00939 -0.00000 0.00001 0.00000 0.00001 3.00939 D69 0.00123 -0.00000 -0.00000 -0.00000 -0.00000 0.00123 D70 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D71 3.13637 0.00000 -0.00000 -0.00000 -0.00000 3.13637 D72 -0.00486 0.00000 -0.00000 -0.00000 -0.00000 -0.00486 D73 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D74 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13901 -0.00000 0.00000 0.00000 0.00000 -3.13901 D78 0.00279 -0.00000 -0.00000 -0.00000 -0.00000 0.00279 D79 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D80 -3.13915 -0.00000 -0.00000 -0.00000 -0.00000 -3.13916 D81 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D82 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D83 3.13223 -0.00000 -0.00000 -0.00000 -0.00000 3.13223 D84 -0.00866 -0.00000 -0.00000 -0.00000 -0.00000 -0.00866 D85 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13445 -0.00000 0.00000 -0.00000 0.00000 -3.13445 D87 3.13821 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D88 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D89 -3.03706 0.00000 0.00004 -0.00000 0.00003 -3.03703 D90 0.10532 0.00000 0.00004 -0.00000 0.00004 0.10536 D91 0.11030 0.00000 0.00004 -0.00000 0.00004 0.11034 D92 -3.03050 0.00000 0.00004 -0.00000 0.00004 -3.03046 D93 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D99 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13587 0.00000 0.00000 0.00000 0.00000 -3.13586 D102 0.01416 0.00000 0.00001 0.00000 0.00001 0.01416 D103 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D104 -3.12823 0.00000 0.00001 -0.00000 0.00000 -3.12822 D105 3.13675 -0.00000 -0.00000 -0.00000 -0.00000 3.13675 D106 -0.00284 0.00000 -0.00000 -0.00000 -0.00000 -0.00285 D107 -0.00408 -0.00000 -0.00000 -0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 -0.00000 0.00000 -0.00000 3.13952 D109 -0.00244 0.00000 -0.00000 0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D111 3.13085 -0.00000 -0.00000 0.00000 -0.00000 3.13084 D112 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D115 3.14029 -0.00000 0.00000 -0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 -0.00000 0.00000 -0.00013 D117 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 -0.00000 -0.00000 0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.528001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722662 2.571857 2 9 0 -3.563213 -1.079037 1.751148 3 9 0 -7.003420 -1.085904 -1.415173 4 8 0 -0.861048 0.261826 -1.267190 5 7 0 -2.107423 2.032401 0.712563 6 7 0 1.542998 -1.031351 0.240428 7 7 0 -1.803219 2.730190 -0.401211 8 7 0 -3.486657 3.731690 0.713689 9 7 0 8.625027 0.979073 -1.666843 10 6 0 -1.548491 -0.219666 -0.143561 11 6 0 -0.888589 -1.574664 0.260125 12 6 0 -1.410702 0.799486 1.010324 13 6 0 -3.027495 -0.455813 -0.472251 14 6 0 -0.801805 -2.523280 -0.936544 15 6 0 0.472857 -1.397993 0.874654 16 6 0 -3.961874 -0.871112 0.476146 17 6 0 -3.506022 -0.266414 -1.770076 18 6 0 2.642430 -0.977841 1.065740 19 6 0 -5.299027 -1.089464 0.191710 20 6 0 -4.839470 -0.473296 -2.106983 21 6 0 -3.113896 2.640287 1.359484 22 6 0 2.393891 -1.320050 2.371693 23 6 0 -5.716080 -0.881634 -1.114398 24 6 0 3.935413 -0.568209 0.499879 25 6 0 -2.660013 3.737381 -0.356153 26 6 0 5.118495 -0.610030 1.251148 27 6 0 3.993899 -0.121266 -0.827470 28 6 0 6.324516 -0.212794 0.699314 29 6 0 5.195583 0.277591 -1.389826 30 6 0 6.370480 0.235304 -0.628202 31 6 0 7.613583 0.645417 -1.201627 32 1 0 -1.537098 -2.017813 1.022842 33 1 0 -0.349858 1.024247 1.148838 34 1 0 -1.820092 0.405590 1.940714 35 1 0 -0.139138 -2.106833 -1.696457 36 1 0 -1.790167 -2.680217 -1.376176 37 1 0 -0.406784 -3.491962 -0.619603 38 1 0 -1.040631 1.219533 -1.328213 39 1 0 -2.795522 0.044833 -2.527636 40 1 0 -5.988119 -1.410005 0.963773 41 1 0 -5.199830 -0.323429 -3.118370 42 1 0 -3.530531 2.262025 2.282770 43 1 0 3.076461 -1.352370 3.208768 44 1 0 -2.679239 4.499909 -1.122561 45 1 0 5.104002 -0.963503 2.277055 46 1 0 3.078109 -0.091539 -1.407370 47 1 0 7.235369 -0.249709 1.287331 48 1 0 5.231990 0.623894 -2.417321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609346 4.267315 6.290231 0.000000 5 N 5.067187 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325217 8.705472 3.118439 4.789056 7 N 5.928313 4.715977 6.529378 2.780364 1.349053 8 N 7.147296 4.921918 6.333158 4.780968 2.188577 9 N 9.349272 12.824651 15.766287 9.521544 11.043394 10 C 3.857279 2.896126 5.667769 1.402481 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665177 2.951436 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915742 4.115203 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219491 1.351960 3.588066 3.733348 3.453299 17 C 6.246462 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244200 9.960373 4.387904 5.634483 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947496 3.766784 6.059011 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132099 5.852646 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619450 11.117261 5.178565 6.582118 25 C 7.068143 5.334264 6.576533 4.018177 2.086736 26 C 4.704933 8.708732 12.420811 6.546533 7.712743 27 C 4.969415 8.042172 11.055177 4.889849 6.651023 28 C 6.078748 9.981177 13.522841 7.464900 8.725747 29 C 6.287354 9.403333 12.274992 6.057893 7.799570 30 C 6.764199 10.298887 13.462025 7.259753 8.769382 31 C 8.189405 11.688174 14.720729 8.483562 10.004290 32 H 2.771392 2.348802 6.057478 3.301219 4.101924 33 H 3.280630 3.887446 7.436180 2.584530 2.072618 34 H 3.389963 2.297504 6.352434 3.351280 2.058501 35 H 4.375203 4.966551 6.945486 2.513159 5.177912 36 H 4.787012 3.935432 5.451730 3.087193 5.164518 37 H 3.825627 4.626631 7.066658 3.836229 5.931731 38 H 5.200447 4.596663 6.393547 0.976308 2.442041 39 H 6.453105 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193560 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849391 3.383251 6.078188 4.871257 2.131552 43 H 2.448004 6.803281 11.093053 6.176067 6.675355 44 H 8.004601 6.337527 7.070040 4.613900 3.127819 45 H 4.437426 8.683924 12.658482 7.045915 7.964152 46 H 4.894125 7.420144 10.130451 3.957458 5.991242 47 H 6.781159 10.840308 14.517088 8.505246 9.634632 48 H 7.110465 9.880876 12.394877 6.211201 8.102287 6 7 8 9 10 6 N 0.000000 7 N 5.075240 0.000000 8 N 6.943195 2.253878 0.000000 9 N 7.604908 10.649721 12.646609 0.000000 10 C 3.219252 2.972023 4.483813 10.356536 0.000000 11 C 2.491624 4.450357 5.925628 10.037114 1.560273 12 C 3.559360 2.423658 3.604913 10.388230 1.545674 13 C 4.661390 3.413870 4.376352 11.801153 1.533380 14 C 3.018148 5.374789 7.004023 10.082905 2.548136 15 C 1.296870 4.883672 6.482076 8.863832 2.551679 16 C 5.512246 4.289397 4.633362 12.901382 2.575429 17 C 5.488156 3.708498 4.706835 12.195255 2.545518 18 C 1.375774 5.972038 7.737527 6.862069 4.427309 19 C 6.842445 5.211716 5.176937 14.199026 3.864644 20 C 6.823318 4.731892 5.241011 13.549752 3.840560 21 C 6.034888 2.196816 1.321802 12.236037 3.590121 22 C 2.312933 6.458264 7.927793 7.773210 4.804137 23 C 7.385945 5.372559 5.440128 14.471862 4.330072 24 C 2.450605 6.680067 8.580324 5.392703 5.532513 25 C 6.384514 1.323087 1.352011 11.690949 4.115689 26 C 3.739417 7.861137 9.653395 4.830702 6.822485 27 C 2.824106 6.474494 8.554481 4.833492 5.585293 28 C 4.872732 8.713919 10.574416 3.508789 7.918000 29 C 4.208614 7.481700 9.577936 3.511396 6.876262 30 C 5.065917 8.548997 10.544597 2.591321 7.946822 31 C 6.460888 9.677971 11.679420 1.162226 9.263449 32 H 3.327503 4.964099 6.078910 10.930898 2.143352 33 H 2.938298 2.724913 4.166426 9.406310 2.157392 34 H 4.033131 3.299797 3.917393 11.065435 2.192924 35 H 2.781684 5.276705 7.148638 9.291624 2.821198 36 H 4.054893 5.497566 6.954003 11.043150 2.762618 37 H 3.255137 6.380666 7.965201 10.132151 3.498290 38 H 3.768588 1.929496 4.057503 9.674577 1.931998 39 H 5.257671 3.566159 4.957496 11.490983 2.703490 40 H 7.575245 6.042995 5.723363 15.039012 4.727938 41 H 7.566268 5.314556 5.836405 13.961738 4.710895 42 H 6.384213 3.225917 2.150316 12.845349 3.996793 43 H 3.356427 7.315089 8.668772 7.745566 5.823342 44 H 7.090829 2.102299 2.147998 11.852382 4.950901 45 H 4.102828 8.278054 9.914048 5.632544 7.118169 46 H 2.440297 5.727292 7.887465 5.655249 4.797818 47 H 5.840381 9.665767 11.451744 3.488295 8.899694 48 H 4.838608 7.615468 9.771204 3.493146 7.201146 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835542 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426042 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853224 5.820330 20 C 4.735576 4.805625 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598410 6.105730 5.422875 22 C 3.911294 4.562969 6.182746 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541849 7.031341 5.322297 3.580265 25 C 5.633433 3.472645 4.210866 6.556346 6.140182 26 C 6.164227 6.683947 8.327727 6.595185 4.727006 27 C 5.209022 5.782299 7.038328 5.364731 4.114000 28 C 7.353669 7.807370 9.428240 7.668039 5.973052 29 C 6.570413 7.048127 8.306553 6.634682 5.499054 30 C 7.533870 7.971817 9.424643 7.690679 6.301444 31 C 8.907997 9.292696 10.722744 8.996092 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105964 35 H 2.161734 4.170158 3.545017 1.090882 2.736348 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770822 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933520 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604073 43 H 4.946264 5.440430 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352374 6.866884 8.598701 6.902077 4.858293 46 H 4.551361 5.175769 6.187530 4.603126 3.701593 47 H 8.295140 8.713902 10.414652 8.643547 6.871712 48 H 7.033055 7.476961 8.553839 6.964488 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631429 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289151 6.805324 4.477671 4.968742 22 C 6.647586 7.285148 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903130 7.785803 1.469627 9.254272 9.154415 25 C 4.860635 4.329582 7.236781 5.528380 5.054230 26 C 9.117121 9.144843 2.510091 10.482224 10.509844 27 C 8.096666 7.560316 2.478797 9.398649 8.932496 28 C 10.309850 10.136086 3.778534 11.667603 11.514241 29 C 9.415965 8.726881 3.758258 10.700791 10.088629 30 C 10.449942 9.954943 4.270775 11.773048 11.329250 31 C 11.794321 11.171401 5.699850 13.102927 12.535938 32 H 2.737396 3.839851 4.307185 3.962918 4.804894 33 H 4.134195 4.488568 3.601257 5.466091 5.744530 34 H 2.891740 4.130849 4.753269 4.170994 5.125714 35 H 4.567331 3.837769 4.079396 5.587903 4.993005 36 H 3.379388 2.987601 5.339378 4.159430 3.834427 37 H 4.550625 4.618769 4.296381 5.510378 5.565371 38 H 4.019971 2.912290 4.911660 5.076964 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642321 4.776941 7.076959 4.328117 5.335282 43 H 7.565514 8.324498 2.218383 8.906209 9.575592 44 H 5.748816 4.880643 7.944468 6.311235 5.510758 45 H 9.243479 9.539272 2.743506 10.610727 10.878085 46 H 7.329169 6.596432 2.663010 8.586577 7.957591 47 H 11.243772 11.168057 4.655574 12.610180 12.544843 48 H 9.753683 8.807067 4.626348 10.983850 10.135801 21 22 23 24 25 21 C 0.000000 22 C 6.858904 0.000000 23 C 5.029452 8.838364 0.000000 24 C 7.792697 2.538749 9.790580 0.000000 25 C 2.086392 7.652496 5.590151 7.922786 0.000000 26 C 8.851472 3.030382 11.093133 1.402083 9.054755 27 C 7.932824 3.772500 9.743930 1.401797 7.706221 28 C 9.882283 4.412785 12.194788 2.423614 9.871152 29 C 9.065786 4.954893 10.976523 2.423714 8.645751 30 C 9.984400 5.218406 12.147793 2.801384 9.689601 31 C 11.207926 6.623961 13.417132 4.230478 10.762056 32 H 4.929252 4.214137 4.829347 5.685352 6.023689 33 H 3.208717 3.810415 6.127884 4.617425 3.868192 34 H 2.646815 4.573973 5.115602 6.012497 4.133025 35 H 6.381466 4.856450 5.739528 4.877830 6.504311 36 H 6.127304 5.779526 4.326225 6.384546 6.556115 37 H 6.989258 4.637763 5.936941 5.353153 7.576929 38 H 3.679766 5.651083 5.130345 5.594547 3.147516 39 H 4.684810 7.266109 3.374203 7.405886 4.285862 40 H 4.982230 8.499908 2.161475 9.969971 6.270094 41 H 5.760721 9.423304 2.143365 9.828749 5.529077 42 H 1.081261 6.923723 5.118591 8.181029 3.146171 43 H 7.594846 1.080574 9.809186 2.948014 8.457030 44 H 3.131719 8.474572 6.179278 8.489508 1.081295 45 H 9.020149 2.735101 11.339437 2.163380 9.450503 46 H 7.311585 4.032209 8.834469 2.144710 6.977946 47 H 10.745444 5.075567 13.187405 3.407526 10.794281 48 H 9.379974 5.896472 11.127645 3.407679 8.730746 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806680 6.132901 8.072653 7.511248 8.386435 33 H 5.708258 4.907771 6.802911 6.144447 6.995945 34 H 7.046344 6.460875 8.261846 7.767147 8.585674 35 H 6.210595 4.666863 7.148840 5.851388 7.000136 36 H 7.675814 6.348600 8.731776 7.586140 8.698040 37 H 6.506454 5.547144 7.602820 6.796270 7.734591 38 H 6.923528 5.234021 7.772247 6.307251 7.508881 39 H 8.794300 7.001027 9.677534 8.075057 9.362677 40 H 11.139095 10.223018 12.373529 11.552602 12.568867 41 H 11.209044 9.477011 12.140737 10.555269 11.848426 42 H 9.171619 8.483555 10.283676 9.673211 10.517194 43 H 2.924593 4.318394 4.259794 5.319259 5.300341 44 H 9.620323 8.122383 10.324553 8.939364 10.016420 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149479 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311715 3.267958 0.000000 34 H 9.946158 2.606810 1.780840 0.000000 35 H 8.241628 3.058889 4.236009 4.729364 0.000000 36 H 9.976013 2.501621 4.708848 4.530437 1.776864 37 H 9.043392 2.479587 4.850441 4.872739 1.774776 38 H 8.674161 4.031669 2.578970 3.457737 3.465978 39 H 10.510398 4.294652 4.522940 4.587784 3.518082 40 H 13.925518 4.492718 6.144089 4.650081 6.463201 41 H 12.992157 5.782403 6.599055 6.127678 5.550943 42 H 11.787524 4.886533 3.596467 2.547342 6.813421 43 H 6.635376 5.148399 4.650944 5.354868 5.913588 44 H 10.991158 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840236 5.913426 7.066159 6.677313 46 H 4.599561 5.560269 4.419291 5.953920 3.807316 47 H 2.671930 8.952783 7.692711 9.102620 8.169164 48 H 2.674016 8.039521 6.635873 8.292888 6.068405 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124499 4.674995 2.428616 0.000000 40 H 4.971077 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390814 7.161699 4.508391 5.347541 4.611214 43 H 6.816814 5.600650 6.644496 8.326986 9.338627 44 H 7.239404 8.323883 3.672627 4.672843 7.087211 45 H 7.988915 6.719560 7.451182 9.300767 11.178516 46 H 5.513831 4.932335 4.323100 5.981064 9.463465 47 H 9.719153 8.517693 8.802950 10.735897 13.278238 48 H 7.830187 7.208872 6.394273 8.049126 11.893671 41 42 43 44 45 41 H 0.000000 42 H 6.216386 0.000000 43 H 10.468447 7.587731 0.000000 44 H 5.796657 4.162824 9.281037 0.000000 45 H 11.648573 9.217332 2.265000 10.098766 0.000000 46 H 8.456096 7.926570 4.785230 7.369502 4.294129 47 H 13.192794 11.099743 4.712143 11.254594 2.455969 48 H 10.498179 10.077505 6.340726 8.904350 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186353080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3533 2985. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3489 3064. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000280 -0.000001226 -0.000000915 2 9 0.000000118 -0.000001077 -0.000000415 3 9 -0.000000092 0.000000283 -0.000000188 4 8 -0.000000073 0.000000549 0.000000213 5 7 -0.000000196 -0.000000572 0.000001397 6 7 0.000000047 -0.000000019 -0.000000661 7 7 -0.000000041 0.000000016 0.000001372 8 7 -0.000000079 -0.000000779 0.000002046 9 7 -0.000000162 0.000001314 0.000000139 10 6 -0.000000074 -0.000000070 0.000000020 11 6 0.000000072 -0.000000181 -0.000000696 12 6 -0.000000006 -0.000000631 0.000000474 13 6 -0.000000104 0.000000043 -0.000000019 14 6 0.000000081 0.000000411 -0.000001173 15 6 0.000000022 -0.000000465 -0.000000578 16 6 0.000000147 -0.000000454 -0.000000215 17 6 0.000000023 0.000000675 0.000000209 18 6 0.000000105 -0.000000438 -0.000000447 19 6 0.000000156 -0.000000411 -0.000000168 20 6 -0.000000062 0.000000786 -0.000000021 21 6 -0.000000119 -0.000000706 0.000001425 22 6 0.000000135 -0.000001060 -0.000000642 23 6 -0.000000011 0.000000206 -0.000000083 24 6 0.000000063 -0.000000026 -0.000000417 25 6 -0.000000457 0.000000248 0.000002199 26 6 0.000000255 -0.000000299 -0.000000470 27 6 0.000000008 0.000000674 -0.000000316 28 6 0.000000054 0.000000091 -0.000000547 29 6 0.000000139 0.000000987 0.000000016 30 6 -0.000000006 0.000000675 -0.000000131 31 6 -0.000000315 0.000000973 0.000000104 32 1 0.000000190 -0.000000602 -0.000000907 33 1 0.000000030 -0.000000581 0.000000585 34 1 0.000000069 -0.000001074 0.000000316 35 1 0.000000045 0.000000839 -0.000001010 36 1 0.000000098 0.000000583 -0.000001204 37 1 0.000000171 0.000000280 -0.000001680 38 1 -0.000000130 0.000000645 0.000000699 39 1 -0.000000128 0.000001107 0.000000185 40 1 0.000000114 -0.000000842 -0.000000384 41 1 -0.000000153 0.000001259 0.000000104 42 1 0.000000012 -0.000001342 0.000001276 43 1 0.000000219 -0.000001426 -0.000000794 44 1 -0.000000291 0.000000371 0.000002423 45 1 0.000000135 -0.000000835 -0.000000658 46 1 -0.000000119 0.000000850 -0.000000170 47 1 0.000000006 -0.000000213 -0.000000431 48 1 -0.000000176 0.000001463 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000053 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 DE= -6.82D-12 DEPred=-1.53D-11 R= 4.46D-01 Trust test= 4.46D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00118 0.00211 0.00301 0.00327 0.00530 Eigenvalues --- 0.00643 0.00984 0.01259 0.01437 0.01502 Eigenvalues --- 0.01802 0.01893 0.02014 0.02058 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02183 Eigenvalues --- 0.02192 0.02210 0.02214 0.02234 0.02241 Eigenvalues --- 0.02249 0.02270 0.02280 0.02305 0.02446 Eigenvalues --- 0.02462 0.02518 0.02898 0.03489 0.03916 Eigenvalues --- 0.04876 0.04911 0.05533 0.05576 0.05636 Eigenvalues --- 0.05712 0.05859 0.06124 0.06565 0.06624 Eigenvalues --- 0.07364 0.08200 0.08376 0.09260 0.13003 Eigenvalues --- 0.14401 0.15067 0.15462 0.15968 0.15984 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16015 Eigenvalues --- 0.16049 0.16082 0.16206 0.16846 0.17435 Eigenvalues --- 0.18231 0.19061 0.19993 0.21822 0.22085 Eigenvalues --- 0.22523 0.22743 0.23259 0.23848 0.24080 Eigenvalues --- 0.24514 0.24679 0.24780 0.24958 0.25012 Eigenvalues --- 0.25120 0.25592 0.25854 0.26616 0.27090 Eigenvalues --- 0.27726 0.29057 0.29400 0.31058 0.31467 Eigenvalues --- 0.32186 0.33072 0.33701 0.34449 0.34526 Eigenvalues --- 0.34531 0.34561 0.34786 0.35104 0.35266 Eigenvalues --- 0.35404 0.35416 0.35435 0.35515 0.35557 Eigenvalues --- 0.35582 0.35638 0.35824 0.35922 0.36034 Eigenvalues --- 0.36264 0.40941 0.41760 0.42449 0.42621 Eigenvalues --- 0.43006 0.44119 0.44994 0.45647 0.46393 Eigenvalues --- 0.46752 0.46877 0.47589 0.47658 0.47730 Eigenvalues --- 0.48907 0.49315 0.49766 0.51298 0.52531 Eigenvalues --- 0.53547 0.53950 0.56006 0.56868 0.60932 Eigenvalues --- 0.63912 0.66248 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.29810360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43630 0.56370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 0.00000 -0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 -0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 0.00000 2.53605 R10 2.45073 0.00000 -0.00000 0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 0.00000 -0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 -0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 -0.00000 0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89037 0.00000 -0.00000 0.00000 -0.00000 2.89037 R20 2.84238 0.00000 -0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 -0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 -0.00000 0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 -0.00000 0.00000 0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 -0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 -0.00000 0.00000 0.00000 2.04892 R32 2.59409 0.00000 -0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 -0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 -0.00000 0.00000 0.00000 2.62056 R35 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 -0.00000 0.00000 2.61876 R37 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 -0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 -0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 -0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 -0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 -0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 -0.00000 0.00000 -0.00000 2.04997 R49 2.64713 -0.00000 -0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 -0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 -0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 0.00000 0.00000 -0.00000 0.00000 2.09670 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 -0.00000 0.00000 -0.00000 2.27549 A6 1.95741 -0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 -0.00000 -0.00000 0.00000 -0.00000 1.79221 A8 1.79021 0.00000 -0.00000 0.00000 0.00000 1.79021 A9 1.87352 0.00000 -0.00000 0.00000 -0.00000 1.87352 A10 1.90502 0.00000 -0.00000 0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 -0.00000 0.00000 1.93255 A12 1.91959 -0.00000 -0.00000 0.00000 0.00000 1.91959 A13 1.90674 0.00000 -0.00000 0.00000 0.00000 1.90674 A14 1.92575 0.00000 0.00000 -0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 -0.00000 0.00000 1.93926 A16 1.96765 -0.00000 -0.00000 0.00000 -0.00000 1.96765 A17 1.85587 -0.00000 -0.00000 0.00000 -0.00000 1.85587 A18 1.91893 0.00000 -0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 -0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 0.00000 -0.00000 0.00000 -0.00000 1.94468 A22 1.89453 -0.00000 0.00000 -0.00000 0.00000 1.89453 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 -0.00000 0.00000 -0.00000 1.89300 A25 1.94487 -0.00000 0.00000 -0.00000 0.00000 1.94487 A26 1.90771 0.00000 -0.00000 0.00000 0.00000 1.90771 A27 2.14875 -0.00000 0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 -0.00000 -0.00000 0.00000 0.00000 2.10478 A29 2.02963 0.00000 -0.00000 0.00000 0.00000 2.02963 A30 1.92060 0.00000 0.00000 -0.00000 0.00000 1.92060 A31 1.93095 -0.00000 0.00000 -0.00000 0.00000 1.93095 A32 1.92120 0.00000 -0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 -0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 -0.00000 0.00000 -0.00000 1.89733 A35 1.89247 0.00000 -0.00000 0.00000 0.00000 1.89247 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.402933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722654 2.571856 2 9 0 -3.563214 -1.079045 1.751144 3 9 0 -7.003417 -1.085906 -1.415181 4 8 0 -0.861048 0.261836 -1.267185 5 7 0 -2.107430 2.032400 0.712573 6 7 0 1.543000 -1.031349 0.240426 7 7 0 -1.803226 2.730195 -0.401198 8 7 0 -3.486670 3.731684 0.713703 9 7 0 8.625034 0.979052 -1.666850 10 6 0 -1.548492 -0.219662 -0.143560 11 6 0 -0.888587 -1.574660 0.260122 12 6 0 -1.410706 0.799486 1.010329 13 6 0 -3.027494 -0.455810 -0.472252 14 6 0 -0.801802 -2.523273 -0.936549 15 6 0 0.472858 -1.397990 0.874652 16 6 0 -3.961874 -0.871115 0.476142 17 6 0 -3.506020 -0.266407 -1.770077 18 6 0 2.642431 -0.977838 1.065739 19 6 0 -5.299026 -1.089469 0.191704 20 6 0 -4.839468 -0.473290 -2.106986 21 6 0 -3.113906 2.640280 1.359494 22 6 0 2.393891 -1.320042 2.371693 23 6 0 -5.716078 -0.881634 -1.114403 24 6 0 3.935416 -0.568208 0.499877 25 6 0 -2.660024 3.737383 -0.356137 26 6 0 5.118493 -0.610004 1.251155 27 6 0 3.993907 -0.121296 -0.827482 28 6 0 6.324514 -0.212775 0.699320 29 6 0 5.195592 0.277555 -1.389839 30 6 0 6.370485 0.235294 -0.628207 31 6 0 7.613589 0.645400 -1.201633 32 1 0 -1.537096 -2.017813 1.022838 33 1 0 -0.349862 1.024249 1.148845 34 1 0 -1.820095 0.405586 1.940718 35 1 0 -0.139136 -2.106821 -1.696461 36 1 0 -1.790164 -2.680210 -1.376182 37 1 0 -0.406778 -3.491955 -0.619612 38 1 0 -1.040634 1.219543 -1.328205 39 1 0 -2.795520 0.044844 -2.527635 40 1 0 -5.988119 -1.410014 0.963765 41 1 0 -5.199827 -0.323420 -3.118373 42 1 0 -3.530541 2.262012 2.282778 43 1 0 3.076460 -1.352363 3.208768 44 1 0 -2.679251 4.499913 -1.122542 45 1 0 5.103995 -0.963452 2.277071 46 1 0 3.078120 -0.091587 -1.407388 47 1 0 7.235364 -0.249669 1.287343 48 1 0 5.232004 0.623835 -2.417342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429696 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609342 4.267314 6.290231 0.000000 5 N 5.067180 3.588736 6.182383 2.933907 0.000000 6 N 2.560303 5.325219 8.705473 3.118440 4.789062 7 N 5.928307 4.715976 6.529377 2.780365 1.349053 8 N 7.147289 4.921915 6.333153 4.780967 2.188577 9 N 9.349273 12.824657 15.766289 9.521549 11.043413 10 C 3.857276 2.896126 5.667769 1.402481 2.473289 11 C 2.832783 3.102000 6.358983 2.388754 3.834211 12 C 3.665170 2.951436 6.380926 2.403802 1.447121 13 C 5.008012 2.370424 4.134501 2.416696 2.905429 14 C 3.915745 4.115202 6.383976 2.805291 5.017810 15 C 1.748805 4.142444 7.825306 3.020231 4.295547 16 C 5.219489 1.351960 3.588067 3.733348 3.453298 17 C 6.246460 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244202 9.960373 4.387904 5.634486 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657513 21 C 5.947489 3.766782 6.059008 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132096 5.852644 23 C 7.483443 3.589591 1.337698 4.990209 4.985156 24 C 3.977949 7.619453 11.117262 5.178566 6.582126 25 C 7.068137 5.334262 6.576530 4.018177 2.086736 26 C 4.704933 8.708732 12.420810 6.546530 7.712738 27 C 4.969415 8.042180 11.055180 4.889859 6.651051 28 C 6.078749 9.981178 13.522841 7.464899 8.725747 29 C 6.287354 9.403341 12.274995 6.057903 7.799599 30 C 6.764200 10.298892 13.462027 7.259757 8.769397 31 C 8.189406 11.688179 14.720730 8.483567 10.004307 32 H 2.771392 2.348802 6.057479 3.301219 4.101923 33 H 3.280623 3.887446 7.436180 2.584529 2.072618 34 H 3.389956 2.297505 6.352435 3.351280 2.058501 35 H 4.375206 4.966550 6.945483 2.513160 5.177913 36 H 4.787014 3.935430 5.451728 3.087195 5.164518 37 H 3.825633 4.626630 7.066658 3.836230 5.931731 38 H 5.200442 4.596662 6.393547 0.976308 2.442042 39 H 6.453103 4.490037 4.496949 2.319052 3.863003 40 H 6.926578 2.570928 2.606772 5.836015 5.193559 41 H 8.345133 5.192463 2.595223 4.753359 5.457926 42 H 5.849384 3.383247 6.078184 4.871256 2.131552 43 H 2.448004 6.803282 11.093053 6.176064 6.675352 44 H 8.004594 6.337526 7.070037 4.613901 3.127819 45 H 4.437426 8.683920 12.658481 7.045908 7.964134 46 H 4.894126 7.420156 10.130455 3.957476 5.991284 47 H 6.781159 10.840307 14.517087 8.505242 9.634625 48 H 7.110466 9.880887 12.394881 6.211215 8.102328 6 7 8 9 10 6 N 0.000000 7 N 5.075246 0.000000 8 N 6.943202 2.253878 0.000000 9 N 7.604907 10.649741 12.646635 0.000000 10 C 3.219255 2.972023 4.483812 10.356542 0.000000 11 C 2.491624 4.450358 5.925627 10.037114 1.560273 12 C 3.559366 2.423658 3.604913 10.388243 1.545674 13 C 4.661392 3.413870 4.376350 11.801157 1.533380 14 C 3.018146 5.374790 7.004022 10.082899 2.548136 15 C 1.296870 4.883673 6.482076 8.863832 2.551679 16 C 5.512248 4.289396 4.633359 12.901387 2.575429 17 C 5.488157 3.708498 4.706832 12.195257 2.545518 18 C 1.375774 5.972042 7.737532 6.862069 4.427310 19 C 6.842446 5.211715 5.176932 14.199030 3.864644 20 C 6.823319 4.731891 5.241007 13.549754 3.840559 21 C 6.034894 2.196816 1.321802 12.236060 3.590120 22 C 2.312932 6.458261 7.927791 7.773211 4.804135 23 C 7.385946 5.372558 5.440123 14.471864 4.330072 24 C 2.450605 6.680076 8.580335 5.392703 5.532516 25 C 6.384520 1.323087 1.352011 11.690975 4.115689 26 C 3.739419 7.861132 9.653390 4.830702 6.822483 27 C 2.824105 6.474525 8.554515 4.833492 5.585303 28 C 4.872733 8.713919 10.574417 3.508789 7.918000 29 C 4.208613 7.481732 9.577973 3.511396 6.876272 30 C 5.065917 8.549013 10.544618 2.591321 7.946827 31 C 6.460888 9.677990 11.679444 1.162226 9.263454 32 H 3.327502 4.964099 6.078908 10.930897 2.143352 33 H 2.938305 2.724913 4.166427 9.406325 2.157392 34 H 4.033135 3.299797 3.917393 11.065447 2.192924 35 H 2.781683 5.276706 7.148637 9.291618 2.821198 36 H 4.054892 5.497567 6.954001 11.043144 2.762618 37 H 3.255132 6.380667 7.965200 10.132139 3.498290 38 H 3.768592 1.929497 4.057503 9.674588 1.931998 39 H 5.257672 3.566159 4.957494 11.490986 2.703490 40 H 7.575246 6.042994 5.723359 15.039016 4.727937 41 H 7.566268 5.314555 5.836401 13.961738 4.710895 42 H 6.384219 3.225917 2.150315 12.845371 3.996792 43 H 3.356427 7.315085 8.668769 7.745567 5.823340 44 H 7.090836 2.102299 2.147998 11.852409 4.950901 45 H 4.102830 8.278035 9.914027 5.632543 7.118164 46 H 2.440294 5.727340 7.887515 5.655249 4.797833 47 H 5.840382 9.665758 11.451735 3.488294 8.899691 48 H 4.838607 7.615514 9.771256 3.493146 7.201160 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073057 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835541 4.483665 17 C 3.561488 3.641034 1.396141 3.619532 4.909842 18 C 3.670601 4.426045 5.897965 4.273204 2.218128 19 C 4.437574 4.399697 2.449942 4.853223 5.820331 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598407 6.105728 5.422875 22 C 3.911294 4.562967 6.182746 4.754438 2.436714 23 C 5.066979 5.086933 2.796814 5.184276 6.521188 24 C 4.933703 5.541855 7.031343 5.322295 3.580265 25 C 5.633433 3.472645 4.210865 6.556346 6.140182 26 C 6.164229 6.683943 8.327726 6.595190 4.727007 27 C 5.209021 5.782320 7.038335 5.364719 4.113999 28 C 7.353670 7.807370 9.428240 7.668041 5.973053 29 C 6.570412 7.048148 8.306560 6.634670 5.499053 30 C 7.533870 7.971828 9.424647 7.690674 6.301444 31 C 8.907997 9.292708 10.722748 8.996086 7.712097 32 H 1.094844 2.820161 2.626107 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139811 2.572799 34 H 2.759254 1.090128 2.832356 4.230106 3.105965 35 H 2.161734 4.170159 3.545016 1.090882 2.736348 36 H 2.170846 4.236474 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736252 3.770822 3.740951 39 H 3.745768 3.873550 2.128160 3.619626 4.933520 40 H 5.150480 5.082988 3.426069 5.634574 6.461603 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078495 2.872597 3.902539 6.380364 5.604074 43 H 4.946264 5.440427 7.184148 5.796171 3.496988 44 H 6.482182 4.455503 5.010324 7.272177 6.979243 45 H 6.352377 6.866871 8.598698 6.902089 4.858295 46 H 4.551358 5.175802 6.187541 4.603105 3.701592 47 H 8.295141 8.713896 10.414650 8.643553 6.871713 48 H 7.033053 7.476990 8.553848 6.964470 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631430 6.808190 0.000000 19 C 1.384398 2.782244 7.990191 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718771 4.289149 6.805328 4.477668 4.968739 22 C 6.647586 7.285147 1.372732 7.999155 8.549681 23 C 2.367948 2.385952 8.638690 1.386738 1.385789 24 C 7.903132 7.785804 1.469627 9.254274 9.154416 25 C 4.860633 4.329580 7.236786 5.528377 5.054227 26 C 9.117120 9.144842 2.510092 10.482224 10.509843 27 C 8.096673 7.560321 2.478797 9.398654 8.932500 28 C 10.309850 10.136085 3.778534 11.667603 11.514240 29 C 9.415972 8.726886 3.758259 10.700797 10.088633 30 C 10.449946 9.954945 4.270776 11.773051 11.329251 31 C 11.794325 11.171403 5.699850 13.102931 12.535939 32 H 2.737397 3.839852 4.307185 3.962919 4.804895 33 H 4.134195 4.488567 3.601261 5.466091 5.744530 34 H 2.891741 4.130849 4.753272 4.170995 5.125714 35 H 4.567329 3.837767 4.079396 5.587901 4.993003 36 H 3.379386 2.987602 5.339377 4.159428 3.834427 37 H 4.550625 4.618770 4.296379 5.510378 5.565372 38 H 4.019971 2.912289 4.911662 5.076964 4.231232 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641966 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642317 4.776938 7.076963 4.328112 5.335279 43 H 7.565514 8.324497 2.218383 8.906209 9.575591 44 H 5.748814 4.880641 7.944472 6.311232 5.510755 45 H 9.243476 9.539269 2.743506 10.610725 10.878082 46 H 7.329179 6.596440 2.663010 8.586585 7.957597 47 H 11.243771 11.168054 4.655574 12.610179 12.544842 48 H 9.753693 8.807074 4.626348 10.983857 10.135806 21 22 23 24 25 21 C 0.000000 22 C 6.858902 0.000000 23 C 5.029448 8.838364 0.000000 24 C 7.792707 2.538749 9.790581 0.000000 25 C 2.086392 7.652494 5.590148 7.922796 0.000000 26 C 8.851468 3.030382 11.093132 1.402083 9.054749 27 C 7.932854 3.772501 9.743934 1.401797 7.706255 28 C 9.882284 4.412785 12.194787 2.423614 9.871153 29 C 9.065819 4.954894 10.976527 2.423714 8.645788 30 C 9.984418 5.218407 12.147795 2.801384 9.689621 31 C 11.207947 6.623962 13.417134 4.230478 10.762079 32 H 4.929250 4.214137 4.829347 5.685352 6.023688 33 H 3.208718 3.810412 6.127884 4.617433 3.868192 34 H 2.646815 4.573971 5.115603 6.012503 4.133025 35 H 6.381465 4.856452 5.739526 4.877828 6.504311 36 H 6.127303 5.779527 4.326223 6.384544 6.556115 37 H 6.989257 4.637765 5.936940 5.353148 7.576929 38 H 3.679767 5.651080 5.130345 5.594552 3.147516 39 H 4.684808 7.266108 3.374203 7.405887 4.285861 40 H 4.982226 8.499908 2.161475 9.969973 6.270091 41 H 5.760718 9.423303 2.143365 9.828749 5.529074 42 H 1.081261 6.923721 5.118587 8.181039 3.146171 43 H 7.594844 1.080574 9.809186 2.948015 8.457027 44 H 3.131719 8.474570 6.179275 8.489518 1.081295 45 H 9.020130 2.735100 11.339435 2.163380 9.450483 46 H 7.311630 4.032211 8.834475 2.144710 6.977997 47 H 10.745437 5.075566 13.187404 3.407526 10.794272 48 H 9.380019 5.896474 11.127650 3.407679 8.730799 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806682 6.132899 8.072654 7.511246 8.386434 33 H 5.708254 4.907797 6.802911 6.144472 6.995958 34 H 7.046341 6.460894 8.261846 7.767166 8.585684 35 H 6.210601 4.666849 7.148843 5.851376 7.000132 36 H 7.675818 6.348590 8.731778 7.586129 8.698035 37 H 6.506461 5.547124 7.602822 6.796250 7.734582 38 H 6.923524 5.234040 7.772246 6.307270 7.508890 39 H 8.794298 7.001032 9.677533 8.075061 9.362679 40 H 11.139095 10.223023 12.373530 11.552607 12.568870 41 H 11.209042 9.477014 12.140736 10.555271 11.848427 42 H 9.171615 8.483584 10.283678 9.673241 10.517212 43 H 2.924593 4.318396 4.259794 5.319261 5.300342 44 H 9.620317 8.122418 10.324554 8.939403 10.016440 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871947 2.149479 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311729 3.267958 0.000000 34 H 9.946169 2.606810 1.780840 0.000000 35 H 8.241622 3.058889 4.236010 4.729364 0.000000 36 H 9.976007 2.501621 4.708848 4.530437 1.776864 37 H 9.043381 2.479588 4.850442 4.872739 1.774776 38 H 8.674171 4.031669 2.578970 3.457737 3.465979 39 H 10.510400 4.294653 4.522940 4.587785 3.518081 40 H 13.925521 4.492718 6.144089 4.650082 6.463199 41 H 12.992157 5.782404 6.599055 6.127678 5.550941 42 H 11.787544 4.886531 3.596468 2.547342 6.813419 43 H 6.635378 5.148399 4.650941 5.354866 5.913590 44 H 10.991183 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840239 5.913409 7.066146 6.677326 46 H 4.599561 5.560266 4.419331 5.953949 3.807292 47 H 2.671930 8.952784 7.692705 9.102615 8.169171 48 H 2.674016 8.039519 6.635906 8.292914 6.068386 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971419 4.806463 0.000000 39 H 3.124501 4.674996 2.428616 0.000000 40 H 4.971074 6.163840 6.053537 4.949664 0.000000 41 H 4.496165 6.265520 4.783756 2.503055 4.297202 42 H 6.390811 7.161697 4.508390 5.347538 4.611210 43 H 6.816816 5.600652 6.644493 8.326984 9.338627 44 H 7.239405 8.323883 3.672628 4.672841 7.087208 45 H 7.988926 6.719578 7.451171 9.300764 11.178514 46 H 5.513813 4.932302 4.323132 5.981072 9.463472 47 H 9.719159 8.517701 8.802944 10.735895 13.278238 48 H 7.830171 7.208844 6.394300 8.049133 11.893678 41 42 43 44 45 41 H 0.000000 42 H 6.216382 0.000000 43 H 10.468446 7.587729 0.000000 44 H 5.796654 4.162823 9.281034 0.000000 45 H 11.648571 9.217313 2.264996 10.098745 0.000000 46 H 8.456100 7.926611 4.785232 7.369555 4.294130 47 H 13.192792 11.099736 4.712142 11.254585 2.455968 48 H 10.498183 10.077547 6.340729 8.904406 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757834 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8184615269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3489 3064. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3685 2016. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 -0.000001272 -0.000000842 2 9 0.000000146 -0.000001090 -0.000000316 3 9 0.000000003 0.000000297 -0.000000152 4 8 -0.000000116 0.000000607 0.000000174 5 7 -0.000000091 -0.000000452 0.000001072 6 7 0.000000115 -0.000000047 -0.000000484 7 7 -0.000000231 0.000000080 0.000001508 8 7 -0.000000265 -0.000000482 0.000002036 9 7 -0.000000106 0.000001344 0.000000113 10 6 0.000000067 -0.000000017 0.000000068 11 6 0.000000108 -0.000000168 -0.000000661 12 6 -0.000000021 -0.000000549 0.000000509 13 6 0.000000020 0.000000072 -0.000000087 14 6 0.000000119 0.000000418 -0.000001203 15 6 0.000000172 -0.000000403 -0.000000691 16 6 0.000000032 -0.000000505 -0.000000110 17 6 -0.000000118 0.000000677 0.000000022 18 6 0.000000047 -0.000000388 -0.000000669 19 6 0.000000031 -0.000000404 -0.000000272 20 6 -0.000000112 0.000000751 0.000000081 21 6 -0.000000008 -0.000000973 0.000001604 22 6 0.000000233 -0.000001031 -0.000000747 23 6 0.000000043 0.000000245 -0.000000184 24 6 0.000000043 -0.000000024 -0.000000436 25 6 -0.000000123 -0.000000047 0.000002038 26 6 0.000000049 -0.000000348 -0.000000516 27 6 -0.000000064 0.000000628 -0.000000154 28 6 0.000000037 -0.000000016 -0.000000301 29 6 -0.000000134 0.000000994 -0.000000061 30 6 -0.000000043 0.000000691 -0.000000159 31 6 -0.000000108 0.000001032 0.000000012 32 1 0.000000152 -0.000000627 -0.000000885 33 1 -0.000000037 -0.000000599 0.000000583 34 1 0.000000062 -0.000001108 0.000000348 35 1 0.000000030 0.000000832 -0.000000988 36 1 0.000000074 0.000000585 -0.000001209 37 1 0.000000161 0.000000286 -0.000001676 38 1 -0.000000099 0.000000590 0.000000700 39 1 -0.000000118 0.000001088 0.000000220 40 1 0.000000126 -0.000000838 -0.000000366 41 1 -0.000000125 0.000001249 0.000000154 42 1 -0.000000070 -0.000001353 0.000001391 43 1 0.000000234 -0.000001428 -0.000000763 44 1 -0.000000327 0.000000402 0.000002425 45 1 0.000000162 -0.000000866 -0.000000688 46 1 -0.000000039 0.000000890 -0.000000126 47 1 0.000000087 -0.000000243 -0.000000425 48 1 -0.000000153 0.000001524 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000028 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 DE= -2.73D-11 DEPred=-1.40D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00132 0.00222 0.00283 0.00316 0.00534 Eigenvalues --- 0.00655 0.00982 0.01258 0.01451 0.01502 Eigenvalues --- 0.01804 0.01894 0.02003 0.02057 0.02074 Eigenvalues --- 0.02136 0.02143 0.02175 0.02176 0.02183 Eigenvalues --- 0.02191 0.02210 0.02213 0.02228 0.02240 Eigenvalues --- 0.02249 0.02269 0.02279 0.02306 0.02445 Eigenvalues --- 0.02462 0.02519 0.02898 0.03475 0.03911 Eigenvalues --- 0.04851 0.04910 0.05524 0.05563 0.05632 Eigenvalues --- 0.05711 0.05864 0.06098 0.06560 0.06621 Eigenvalues --- 0.07395 0.08121 0.08371 0.09254 0.13009 Eigenvalues --- 0.14341 0.15112 0.15448 0.15967 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16051 0.16083 0.16208 0.16819 0.17435 Eigenvalues --- 0.18243 0.18993 0.20119 0.21850 0.22089 Eigenvalues --- 0.22520 0.22735 0.23222 0.23840 0.24049 Eigenvalues --- 0.24535 0.24678 0.24766 0.24965 0.25004 Eigenvalues --- 0.25112 0.25590 0.25850 0.26606 0.26989 Eigenvalues --- 0.27698 0.29032 0.29397 0.31079 0.31379 Eigenvalues --- 0.32191 0.33096 0.33688 0.34442 0.34528 Eigenvalues --- 0.34536 0.34556 0.34787 0.35038 0.35269 Eigenvalues --- 0.35405 0.35417 0.35441 0.35503 0.35553 Eigenvalues --- 0.35575 0.35630 0.35824 0.35923 0.36038 Eigenvalues --- 0.36277 0.40940 0.41810 0.42457 0.42744 Eigenvalues --- 0.43025 0.44138 0.44951 0.45646 0.46346 Eigenvalues --- 0.46637 0.46793 0.47535 0.47653 0.47719 Eigenvalues --- 0.48917 0.49243 0.49750 0.51280 0.52360 Eigenvalues --- 0.53524 0.53850 0.55907 0.56888 0.60927 Eigenvalues --- 0.63894 0.66334 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.30460979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62245 0.37755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 -0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 -0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.73466 -0.00000 -0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 -0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 -0.00000 0.00000 -0.00000 2.50027 R13 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D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D118 -3.14094 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D119 3.13668 -0.00000 -0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.992950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722655 2.571857 2 9 0 -3.563214 -1.079043 1.751145 3 9 0 -7.003417 -1.085905 -1.415180 4 8 0 -0.861048 0.261833 -1.267186 5 7 0 -2.107428 2.032400 0.712570 6 7 0 1.543000 -1.031350 0.240427 7 7 0 -1.803224 2.730193 -0.401201 8 7 0 -3.486667 3.731685 0.713698 9 7 0 8.625032 0.979057 -1.666849 10 6 0 -1.548492 -0.219664 -0.143560 11 6 0 -0.888588 -1.574661 0.260124 12 6 0 -1.410705 0.799486 1.010328 13 6 0 -3.027494 -0.455811 -0.472252 14 6 0 -0.801803 -2.523275 -0.936547 15 6 0 0.472858 -1.397991 0.874653 16 6 0 -3.961874 -0.871115 0.476143 17 6 0 -3.506021 -0.266408 -1.770077 18 6 0 2.642431 -0.977838 1.065739 19 6 0 -5.299026 -1.089468 0.191705 20 6 0 -4.839468 -0.473291 -2.106986 21 6 0 -3.113904 2.640282 1.359490 22 6 0 2.393891 -1.320042 2.371694 23 6 0 -5.716079 -0.881635 -1.114402 24 6 0 3.935415 -0.568208 0.499878 25 6 0 -2.660020 3.737382 -0.356142 26 6 0 5.118494 -0.610013 1.251152 27 6 0 3.993904 -0.121286 -0.827478 28 6 0 6.324515 -0.212782 0.699317 29 6 0 5.195589 0.277567 -1.389835 30 6 0 6.370484 0.235296 -0.628206 31 6 0 7.613587 0.645404 -1.201632 32 1 0 -1.537096 -2.017813 1.022840 33 1 0 -0.349861 1.024249 1.148844 34 1 0 -1.820095 0.405587 1.940717 35 1 0 -0.139137 -2.106825 -1.696459 36 1 0 -1.790165 -2.680212 -1.376179 37 1 0 -0.406779 -3.491957 -0.619609 38 1 0 -1.040632 1.219540 -1.328207 39 1 0 -2.795520 0.044842 -2.527635 40 1 0 -5.988119 -1.410012 0.963767 41 1 0 -5.199828 -0.323422 -3.118372 42 1 0 -3.530540 2.262016 2.282775 43 1 0 3.076460 -1.352361 3.208769 44 1 0 -2.679247 4.499912 -1.122548 45 1 0 5.103998 -0.963470 2.277065 46 1 0 3.078116 -0.091571 -1.407382 47 1 0 7.235366 -0.249684 1.287338 48 1 0 5.232000 0.623855 -2.417335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609343 4.267314 6.290231 0.000000 5 N 5.067181 3.588736 6.182383 2.933906 0.000000 6 N 2.560303 5.325219 8.705473 3.118440 4.789061 7 N 5.928307 4.715977 6.529377 2.780364 1.349053 8 N 7.147290 4.921917 6.333153 4.780967 2.188577 9 N 9.349272 12.824655 15.766288 9.521547 11.043408 10 C 3.857276 2.896126 5.667769 1.402481 2.473289 11 C 2.832782 3.102000 6.358983 2.388754 3.834211 12 C 3.665171 2.951436 6.380926 2.403802 1.447121 13 C 5.008012 2.370424 4.134501 2.416697 2.905429 14 C 3.915745 4.115202 6.383976 2.805291 5.017810 15 C 1.748805 4.142444 7.825307 3.020231 4.295547 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246461 3.614229 3.609614 2.743687 3.661163 18 C 2.536726 6.244201 9.960373 4.387903 5.634486 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657513 21 C 5.947490 3.766783 6.059008 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132096 5.852643 23 C 7.483443 3.589591 1.337698 4.990209 4.985156 24 C 3.977949 7.619452 11.117262 5.178565 6.582124 25 C 7.068137 5.334264 6.576531 4.018177 2.086736 26 C 4.704933 8.708733 12.420810 6.546531 7.712741 27 C 4.969415 8.042178 11.055178 4.889855 6.651043 28 C 6.078749 9.981179 13.522841 7.464899 8.725748 29 C 6.287354 9.403339 12.274994 6.057900 7.799591 30 C 6.764200 10.298890 13.462026 7.259756 8.769393 31 C 8.189406 11.688178 14.720729 8.483565 10.004303 32 H 2.771392 2.348802 6.057479 3.301219 4.101923 33 H 3.280624 3.887446 7.436180 2.584530 2.072618 34 H 3.389958 2.297505 6.352435 3.351280 2.058501 35 H 4.375205 4.966549 6.945484 2.513159 5.177912 36 H 4.787014 3.935429 5.451728 3.087194 5.164518 37 H 3.825632 4.626630 7.066658 3.836229 5.931731 38 H 5.200442 4.596663 6.393548 0.976308 2.442042 39 H 6.453103 4.490037 4.496949 2.319051 3.863003 40 H 6.926579 2.570928 2.606772 5.836015 5.193560 41 H 8.345133 5.192463 2.595223 4.753359 5.457926 42 H 5.849386 3.383249 6.078184 4.871257 2.131552 43 H 2.448004 6.803282 11.093053 6.176064 6.675351 44 H 8.004594 6.337527 7.070038 4.613901 3.127819 45 H 4.437426 8.683922 12.658482 7.045910 7.964141 46 H 4.894125 7.420152 10.130453 3.957470 5.991270 47 H 6.781159 10.840308 14.517087 8.505243 9.634629 48 H 7.110465 9.880884 12.394879 6.211210 8.102315 6 7 8 9 10 6 N 0.000000 7 N 5.075244 0.000000 8 N 6.943200 2.253878 0.000000 9 N 7.604907 10.649735 12.646628 0.000000 10 C 3.219254 2.972023 4.483812 10.356540 0.000000 11 C 2.491624 4.450357 5.925627 10.037114 1.560273 12 C 3.559365 2.423658 3.604913 10.388240 1.545674 13 C 4.661392 3.413870 4.376350 11.801155 1.533380 14 C 3.018146 5.374790 7.004022 10.082900 2.548136 15 C 1.296870 4.883672 6.482076 8.863832 2.551679 16 C 5.512247 4.289397 4.633360 12.901385 2.575429 17 C 5.488157 3.708498 4.706831 12.195256 2.545518 18 C 1.375774 5.972040 7.737531 6.862069 4.427309 19 C 6.842446 5.211716 5.176934 14.199028 3.864644 20 C 6.823318 4.731891 5.241007 13.549753 3.840560 21 C 6.034893 2.196816 1.321802 12.236054 3.590120 22 C 2.312932 6.458260 7.927790 7.773210 4.804135 23 C 7.385946 5.372558 5.440124 14.471863 4.330072 24 C 2.450605 6.680073 8.580332 5.392703 5.532515 25 C 6.384518 1.323087 1.352011 11.690967 4.115689 26 C 3.739418 7.861134 9.653393 4.830702 6.822484 27 C 2.824105 6.474515 8.554504 4.833491 5.585300 28 C 4.872733 8.713919 10.574418 3.508789 7.918000 29 C 4.208614 7.481722 9.577962 3.511396 6.876269 30 C 5.065917 8.549008 10.544612 2.591321 7.946826 31 C 6.460888 9.677984 11.679437 1.162226 9.263453 32 H 3.327502 4.964099 6.078908 10.930897 2.143352 33 H 2.938304 2.724913 4.166427 9.406321 2.157392 34 H 4.033135 3.299797 3.917393 11.065445 2.192924 35 H 2.781683 5.276705 7.148637 9.291620 2.821198 36 H 4.054892 5.497567 6.954001 11.043145 2.762618 37 H 3.255133 6.380667 7.965200 10.132142 3.498290 38 H 3.768590 1.929497 4.057503 9.674584 1.931998 39 H 5.257672 3.566158 4.957493 11.490984 2.703490 40 H 7.575246 6.042995 5.723360 15.039015 4.727937 41 H 7.566268 5.314555 5.836401 13.961737 4.710895 42 H 6.384218 3.225917 2.150316 12.845366 3.996792 43 H 3.356427 7.315084 8.668768 7.745567 5.823340 44 H 7.090834 2.102299 2.147998 11.852400 4.950901 45 H 4.102829 8.278041 9.914036 5.632544 7.118166 46 H 2.440295 5.727323 7.887499 5.655249 4.797828 47 H 5.840382 9.665761 11.451740 3.488294 8.899692 48 H 4.838608 7.615499 9.771239 3.493146 7.201155 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073057 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835541 4.483665 17 C 3.561488 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426044 5.897964 4.273204 2.218128 19 C 4.437574 4.399697 2.449942 4.853223 5.820331 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598408 6.105728 5.422875 22 C 3.911294 4.562967 6.182746 4.754438 2.436714 23 C 5.066979 5.086933 2.796814 5.184277 6.521188 24 C 4.933703 5.541854 7.031342 5.322295 3.580265 25 C 5.633433 3.472645 4.210865 6.556346 6.140182 26 C 6.164228 6.683945 8.327726 6.595188 4.727007 27 C 5.209022 5.782314 7.038333 5.364723 4.113999 28 C 7.353670 7.807371 9.428240 7.668040 5.973052 29 C 6.570413 7.048142 8.306558 6.634674 5.499054 30 C 7.533870 7.971826 9.424645 7.690675 6.301444 31 C 8.907997 9.292705 10.722746 8.996087 7.712097 32 H 1.094844 2.820161 2.626107 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139811 2.572799 34 H 2.759254 1.090128 2.832356 4.230106 3.105965 35 H 2.161734 4.170159 3.545016 1.090882 2.736348 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770822 3.740950 39 H 3.745769 3.873549 2.128160 3.619626 4.933520 40 H 5.150480 5.082988 3.426069 5.634574 6.461603 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902539 6.380364 5.604074 43 H 4.946264 5.440427 7.184148 5.796172 3.496988 44 H 6.482182 4.455503 5.010324 7.272176 6.979242 45 H 6.352376 6.866876 8.598699 6.902084 4.858294 46 H 4.551359 5.175792 6.187537 4.603112 3.701592 47 H 8.295141 8.713899 10.414651 8.643550 6.871713 48 H 7.033054 7.476981 8.553845 6.964476 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631430 6.808189 0.000000 19 C 1.384398 2.782244 7.990190 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718772 4.289148 6.805328 4.477669 4.968739 22 C 6.647586 7.285147 1.372732 7.999156 8.549681 23 C 2.367948 2.385952 8.638690 1.386738 1.385789 24 C 7.903131 7.785803 1.469627 9.254274 9.154415 25 C 4.860634 4.329580 7.236784 5.528378 5.054228 26 C 9.117121 9.144842 2.510092 10.482224 10.509843 27 C 8.096671 7.560319 2.478797 9.398652 8.932498 28 C 10.309850 10.136085 3.778534 11.667603 11.514240 29 C 9.415969 8.726884 3.758259 10.700795 10.088631 30 C 10.449945 9.954944 4.270776 11.773050 11.329250 31 C 11.794324 11.171402 5.699850 13.102929 12.535938 32 H 2.737397 3.839852 4.307185 3.962919 4.804895 33 H 4.134195 4.488567 3.601260 5.466090 5.744530 34 H 2.891741 4.130849 4.753272 4.170995 5.125714 35 H 4.567329 3.837767 4.079396 5.587901 4.993003 36 H 3.379386 2.987602 5.339377 4.159428 3.834427 37 H 4.550624 4.618770 4.296380 5.510378 5.565372 38 H 4.019971 2.912290 4.911660 5.076965 4.231233 39 H 3.349931 1.084243 6.597691 3.866395 2.150147 40 H 2.152639 3.865559 8.641965 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642318 4.776938 7.076963 4.328113 5.335278 43 H 7.565513 8.324497 2.218383 8.906209 9.575591 44 H 5.748815 4.880641 7.944470 6.311234 5.510755 45 H 9.243478 9.539269 2.743506 10.610726 10.878083 46 H 7.329176 6.596437 2.663010 8.586582 7.957594 47 H 11.243772 11.168055 4.655574 12.610180 12.544842 48 H 9.753690 8.807071 4.626348 10.983855 10.135803 21 22 23 24 25 21 C 0.000000 22 C 6.858902 0.000000 23 C 5.029448 8.838364 0.000000 24 C 7.792705 2.538749 9.790580 0.000000 25 C 2.086392 7.652493 5.590149 7.922793 0.000000 26 C 8.851471 3.030382 11.093132 1.402083 9.054752 27 C 7.932845 3.772501 9.743933 1.401797 7.706244 28 C 9.882285 4.412785 12.194787 2.423614 9.871153 29 C 9.065809 4.954894 10.976525 2.423714 8.645776 30 C 9.984413 5.218407 12.147795 2.801384 9.689614 31 C 11.207942 6.623962 13.417133 4.230478 10.762072 32 H 4.929250 4.214137 4.829347 5.685352 6.023688 33 H 3.208717 3.810412 6.127884 4.617431 3.868192 34 H 2.646815 4.573972 5.115602 6.012503 4.133025 35 H 6.381465 4.856452 5.739526 4.877828 6.504311 36 H 6.127303 5.779527 4.326224 6.384545 6.556115 37 H 6.989257 4.637765 5.936940 5.353149 7.576929 38 H 3.679766 5.651079 5.130346 5.594549 3.147516 39 H 4.684808 7.266108 3.374203 7.405886 4.285860 40 H 4.982227 8.499908 2.161475 9.969972 6.270093 41 H 5.760718 9.423303 2.143365 9.828749 5.529075 42 H 1.081261 6.923722 5.118587 8.181037 3.146171 43 H 7.594843 1.080574 9.809186 2.948014 8.457026 44 H 3.131719 8.474569 6.179276 8.489514 1.081295 45 H 9.020138 2.735101 11.339435 2.163380 9.450490 46 H 7.311615 4.032210 8.834472 2.144710 6.977980 47 H 10.745441 5.075566 13.187404 3.407525 10.794276 48 H 9.380005 5.896473 11.127648 3.407679 8.730782 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806681 6.132900 8.072654 7.511247 8.386434 33 H 5.708256 4.907790 6.802913 6.144465 6.995956 34 H 7.046344 6.460889 8.261848 7.767161 8.585682 35 H 6.210599 4.666854 7.148842 5.851380 7.000133 36 H 7.675816 6.348593 8.731777 7.586132 8.698036 37 H 6.506458 5.547130 7.602821 6.796256 7.734584 38 H 6.923524 5.234033 7.772245 6.307263 7.508886 39 H 8.794298 7.001030 9.677532 8.075059 9.362678 40 H 11.139095 10.223021 12.373530 11.552606 12.568869 41 H 11.209042 9.477012 12.140736 10.555270 11.848426 42 H 9.171618 8.483576 10.283680 9.673233 10.517208 43 H 2.924593 4.318395 4.259794 5.319260 5.300342 44 H 9.620319 8.122406 10.324553 8.939389 10.016434 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871947 2.149479 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311726 3.267958 0.000000 34 H 9.946167 2.606810 1.780840 0.000000 35 H 8.241623 3.058889 4.236010 4.729364 0.000000 36 H 9.976009 2.501621 4.708848 4.530437 1.776864 37 H 9.043384 2.479588 4.850442 4.872739 1.774776 38 H 8.674167 4.031669 2.578970 3.457737 3.465978 39 H 10.510399 4.294653 4.522940 4.587784 3.518081 40 H 13.925520 4.492718 6.144089 4.650081 6.463199 41 H 12.992156 5.782404 6.599055 6.127678 5.550941 42 H 11.787540 4.886532 3.596468 2.547342 6.813419 43 H 6.635377 5.148400 4.650940 5.354866 5.913590 44 H 10.991175 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840238 5.913416 7.066152 6.677321 46 H 4.599561 5.560268 4.419319 5.953940 3.807300 47 H 2.671930 8.952784 7.692708 9.102618 8.169168 48 H 2.674015 8.039520 6.635897 8.292906 6.068392 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971419 4.806463 0.000000 39 H 3.124501 4.674996 2.428616 0.000000 40 H 4.971074 6.163840 6.053537 4.949664 0.000000 41 H 4.496165 6.265520 4.783757 2.503055 4.297202 42 H 6.390811 7.161698 4.508390 5.347538 4.611211 43 H 6.816816 5.600652 6.644492 8.326984 9.338627 44 H 7.239405 8.323883 3.672628 4.672841 7.087210 45 H 7.988922 6.719571 7.451174 9.300764 11.178515 46 H 5.513819 4.932313 4.323120 5.981069 9.463470 47 H 9.719156 8.517698 8.802945 10.735895 13.278238 48 H 7.830176 7.208852 6.394290 8.049130 11.893676 41 42 43 44 45 41 H 0.000000 42 H 6.216382 0.000000 43 H 10.468446 7.587729 0.000000 44 H 5.796654 4.162824 9.281033 0.000000 45 H 11.648571 9.217322 2.264998 10.098752 0.000000 46 H 8.456098 7.926598 4.785231 7.369537 4.294130 47 H 13.192792 11.099741 4.712143 11.254588 2.455968 48 H 10.498181 10.077535 6.340727 8.904387 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8185647034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3489 3064. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3386 455. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000070 -0.000001290 -0.000000760 2 9 0.000000173 -0.000001109 -0.000000229 3 9 0.000000092 0.000000305 -0.000000126 4 8 -0.000000136 0.000000654 0.000000209 5 7 0.000000096 -0.000000323 0.000000723 6 7 0.000000104 -0.000000095 -0.000000327 7 7 -0.000000421 0.000000160 0.000001790 8 7 -0.000000436 -0.000000173 0.000002066 9 7 -0.000000035 0.000001359 0.000000078 10 6 0.000000155 0.000000049 0.000000040 11 6 0.000000148 -0.000000212 -0.000000654 12 6 -0.000000032 -0.000000474 0.000000547 13 6 0.000000123 0.000000085 -0.000000110 14 6 0.000000131 0.000000410 -0.000001208 15 6 0.000000274 -0.000000328 -0.000000832 16 6 -0.000000044 -0.000000520 -0.000000105 17 6 -0.000000220 0.000000685 -0.000000102 18 6 0.000000002 -0.000000319 -0.000000827 19 6 -0.000000045 -0.000000412 -0.000000341 20 6 -0.000000121 0.000000734 0.000000153 21 6 0.000000041 -0.000001236 0.000001699 22 6 0.000000308 -0.000001028 -0.000000804 23 6 0.000000033 0.000000257 -0.000000242 24 6 0.000000022 -0.000000017 -0.000000454 25 6 0.000000140 -0.000000339 0.000001829 26 6 -0.000000010 -0.000000327 -0.000000537 27 6 -0.000000037 0.000000597 -0.000000117 28 6 0.000000062 0.000000031 -0.000000364 29 6 -0.000000118 0.000000956 -0.000000020 30 6 0.000000032 0.000000719 -0.000000223 31 6 -0.000000337 0.000000959 0.000000126 32 1 0.000000126 -0.000000631 -0.000000876 33 1 -0.000000083 -0.000000632 0.000000578 34 1 0.000000058 -0.000001124 0.000000364 35 1 0.000000021 0.000000830 -0.000000978 36 1 0.000000065 0.000000579 -0.000001214 37 1 0.000000156 0.000000289 -0.000001679 38 1 -0.000000121 0.000000512 0.000000728 39 1 -0.000000120 0.000001086 0.000000248 40 1 0.000000135 -0.000000840 -0.000000356 41 1 -0.000000106 0.000001248 0.000000184 42 1 -0.000000119 -0.000001361 0.000001463 43 1 0.000000247 -0.000001446 -0.000000728 44 1 -0.000000367 0.000000443 0.000002446 45 1 0.000000168 -0.000000839 -0.000000669 46 1 0.000000008 0.000000866 -0.000000111 47 1 0.000000071 -0.000000222 -0.000000409 48 1 -0.000000153 0.000001488 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002446 RMS 0.000000676 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 0.000000058 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 63 DE= 2.27D-12 DEPred=-2.99D-12 R=-7.60D-01 Trust test=-7.60D-01 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00118 0.00207 0.00297 0.00324 0.00530 Eigenvalues --- 0.00644 0.00984 0.01264 0.01441 0.01502 Eigenvalues --- 0.01803 0.01893 0.02013 0.02058 0.02074 Eigenvalues --- 0.02136 0.02143 0.02175 0.02176 0.02183 Eigenvalues --- 0.02192 0.02210 0.02214 0.02232 0.02240 Eigenvalues --- 0.02249 0.02270 0.02280 0.02306 0.02446 Eigenvalues --- 0.02463 0.02518 0.02896 0.03483 0.03910 Eigenvalues --- 0.04858 0.04910 0.05531 0.05571 0.05636 Eigenvalues --- 0.05712 0.05862 0.06121 0.06565 0.06629 Eigenvalues --- 0.07396 0.08169 0.08375 0.09255 0.13040 Eigenvalues --- 0.14377 0.15088 0.15571 0.15967 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16047 0.16083 0.16215 0.16839 0.17437 Eigenvalues --- 0.18261 0.19024 0.20056 0.21843 0.22087 Eigenvalues --- 0.22525 0.22740 0.23237 0.23829 0.24086 Eigenvalues --- 0.24538 0.24683 0.24785 0.24976 0.25009 Eigenvalues --- 0.25118 0.25599 0.25850 0.26613 0.27068 Eigenvalues --- 0.27709 0.29032 0.29398 0.31102 0.31406 Eigenvalues --- 0.32198 0.33123 0.33707 0.34448 0.34525 Eigenvalues --- 0.34532 0.34565 0.34787 0.35115 0.35262 Eigenvalues --- 0.35403 0.35416 0.35445 0.35502 0.35554 Eigenvalues --- 0.35586 0.35633 0.35812 0.35932 0.36040 Eigenvalues --- 0.36291 0.40948 0.41804 0.42459 0.42769 Eigenvalues --- 0.43113 0.44058 0.44947 0.45653 0.46375 Eigenvalues --- 0.46726 0.46810 0.47595 0.47652 0.47745 Eigenvalues --- 0.48907 0.49340 0.49770 0.51267 0.52289 Eigenvalues --- 0.53490 0.53772 0.55915 0.56875 0.61014 Eigenvalues --- 0.63864 0.66383 1.26389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.52769297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18441213D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 -0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06896 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 -0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 -0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A17 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 0.00000 -0.00000 -0.00000 1.94468 A22 1.89453 0.00000 0.00000 0.00000 0.00000 1.89453 A23 1.87827 0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94487 -0.00000 0.00000 0.00000 0.00000 1.94487 A26 1.90771 -0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 -0.00000 0.00000 -0.00000 -0.00000 2.02963 A30 1.92060 -0.00000 0.00000 0.00000 0.00000 1.92060 A31 1.93095 -0.00000 0.00000 0.00000 0.00000 1.93095 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 0.00000 0.00000 -0.00000 -0.00000 1.89733 A35 1.89247 0.00000 0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 -0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15840 -0.00000 0.00000 0.00000 0.00000 2.15840 A42 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 -0.00000 0.00000 0.00000 0.00000 2.05312 A44 2.09637 0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00019 0.00000 0.00000 -0.00000 -0.00000 2.00019 A46 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.04919 0.00000 0.00000 -0.00000 -0.00000 2.04919 A49 2.11134 -0.00000 0.00000 -0.00000 -0.00000 2.11134 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 A52 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A53 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92836 A55 2.14378 0.00000 0.00000 -0.00000 -0.00000 2.14378 A56 2.21103 0.00000 0.00000 0.00000 0.00000 2.21103 A57 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A58 2.10819 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09054 A78 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A79 2.10069 -0.00000 0.00000 0.00000 0.00000 2.10069 A80 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A81 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A82 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D1 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D2 3.12627 0.00000 0.00000 0.00000 0.00000 3.12627 D3 -0.00459 -0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13252 0.00000 0.00000 0.00001 0.00001 3.13252 D5 -2.79521 0.00000 0.00000 -0.00000 -0.00000 -2.79521 D6 -0.71522 0.00000 0.00000 -0.00000 -0.00000 -0.71523 D7 1.40802 0.00000 0.00000 -0.00000 -0.00000 1.40801 D8 3.10170 -0.00000 0.00000 -0.00000 -0.00000 3.10170 D9 0.00179 -0.00000 0.00000 0.00000 0.00000 0.00179 D10 -0.99481 -0.00000 0.00000 -0.00000 -0.00000 -0.99481 D11 1.08858 -0.00000 0.00000 -0.00000 -0.00000 1.08858 D12 -3.13180 0.00000 0.00000 -0.00000 -0.00000 -3.13180 D13 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 D14 -2.10462 -0.00000 0.00000 -0.00000 -0.00000 -2.10462 D15 -0.04182 0.00000 0.00000 -0.00000 -0.00000 -0.04182 D16 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D17 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D18 -3.10138 -0.00000 0.00000 0.00000 0.00000 -3.10138 D19 0.04696 0.00000 0.00000 0.00000 0.00000 0.04696 D20 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D21 -3.12500 -0.00000 0.00000 -0.00000 -0.00000 -3.12501 D22 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D23 -3.13379 -0.00000 0.00000 -0.00000 -0.00000 -3.13379 D24 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D25 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D26 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D27 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D30 -0.90634 -0.00000 0.00000 -0.00001 -0.00001 -0.90635 D31 1.25681 -0.00000 0.00000 -0.00001 -0.00001 1.25680 D32 -2.97677 -0.00000 0.00000 -0.00001 -0.00001 -2.97678 D33 -2.97694 -0.00000 0.00000 -0.00001 -0.00001 -2.97695 D34 -0.81379 -0.00000 0.00000 -0.00001 -0.00001 -0.81380 D35 1.23581 -0.00000 0.00000 -0.00001 -0.00001 1.23580 D36 1.19012 -0.00000 0.00000 -0.00001 -0.00001 1.19011 D37 -2.92992 -0.00000 0.00000 -0.00001 -0.00001 -2.92992 D38 -0.88031 -0.00000 0.00000 -0.00001 -0.00001 -0.88032 D39 1.17239 -0.00000 0.00000 -0.00000 -0.00000 1.17239 D40 -0.91191 -0.00000 0.00000 -0.00000 -0.00000 -0.91191 D41 -3.01261 -0.00000 0.00000 -0.00000 -0.00000 -3.01261 D42 -3.05965 -0.00000 0.00000 -0.00000 -0.00000 -3.05965 D43 1.13923 -0.00000 0.00000 -0.00000 -0.00000 1.13923 D44 -0.96147 0.00000 0.00000 -0.00000 -0.00000 -0.96147 D45 -0.95496 -0.00000 0.00000 -0.00000 -0.00000 -0.95496 D46 -3.03926 -0.00000 0.00000 -0.00000 -0.00000 -3.03926 D47 1.14323 0.00000 0.00000 -0.00000 -0.00000 1.14323 D48 -3.08486 -0.00000 0.00000 -0.00000 -0.00000 -3.08486 D49 0.06345 -0.00000 0.00000 -0.00000 -0.00000 0.06345 D50 1.13851 -0.00000 0.00000 -0.00000 -0.00000 1.13851 D51 -1.99636 -0.00000 0.00000 -0.00000 -0.00000 -1.99636 D52 -0.97386 -0.00000 0.00000 -0.00000 -0.00000 -0.97386 D53 2.17445 -0.00000 0.00000 -0.00000 -0.00000 2.17445 D54 1.12449 -0.00000 0.00000 -0.00001 -0.00001 1.12448 D55 -0.97662 -0.00000 0.00000 -0.00001 -0.00001 -0.97663 D56 -3.06792 -0.00000 0.00000 -0.00001 -0.00001 -3.06793 D57 -1.06613 0.00000 0.00000 -0.00001 -0.00001 -1.06614 D58 3.11594 0.00000 0.00000 -0.00001 -0.00001 3.11593 D59 1.02464 0.00000 0.00000 -0.00001 -0.00001 1.02463 D60 -3.11782 -0.00000 0.00000 -0.00001 -0.00001 -3.11783 D61 1.06425 -0.00000 0.00000 -0.00001 -0.00001 1.06424 D62 -1.02705 -0.00000 0.00000 -0.00001 -0.00001 -1.02706 D63 1.93084 -0.00000 0.00000 -0.00002 -0.00002 1.93082 D64 -1.23523 -0.00000 0.00000 -0.00002 -0.00002 -1.23524 D65 -2.17802 -0.00000 0.00000 -0.00002 -0.00002 -2.17803 D66 0.93910 -0.00000 0.00000 -0.00002 -0.00002 0.93909 D67 -0.10773 -0.00000 0.00000 -0.00002 -0.00002 -0.10775 D68 3.00939 -0.00000 0.00000 -0.00001 -0.00001 3.00937 D69 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D70 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D71 3.13637 -0.00000 0.00000 0.00000 0.00000 3.13637 D72 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00486 D73 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D74 0.00639 0.00000 0.00000 -0.00000 -0.00000 0.00639 D75 0.00382 0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12892 -0.00000 0.00000 -0.00000 -0.00000 -3.12892 D77 -3.13901 0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00279 0.00000 0.00000 -0.00000 -0.00000 0.00279 D79 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D80 -3.13916 -0.00000 0.00000 0.00000 0.00000 -3.13915 D81 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D82 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D83 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D84 -0.00867 0.00000 0.00000 -0.00000 -0.00000 -0.00867 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13445 -0.00000 0.00000 -0.00001 -0.00001 -3.13446 D87 3.13821 0.00000 0.00000 0.00000 0.00000 3.13822 D88 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D89 -3.03704 -0.00000 0.00000 -0.00006 -0.00006 -3.03710 D90 0.10535 -0.00000 0.00000 -0.00006 -0.00006 0.10529 D91 0.11033 -0.00000 0.00000 -0.00006 -0.00006 0.11026 D92 -3.03047 -0.00000 0.00000 -0.00006 -0.00006 -3.03054 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D96 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D99 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13586 -0.00000 0.00000 -0.00000 -0.00000 -3.13587 D102 0.01416 -0.00000 0.00000 -0.00001 -0.00001 0.01415 D103 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D104 -3.12822 -0.00000 0.00000 -0.00001 -0.00001 -3.12823 D105 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D106 -0.00284 -0.00000 0.00000 0.00000 0.00000 -0.00284 D107 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00407 D108 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D109 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D111 3.13085 -0.00000 0.00000 0.00001 0.00001 3.13085 D112 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D114 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00098 D118 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13669 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00326 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.319241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722631 2.571858 2 9 0 -3.563220 -1.079069 1.751132 3 9 0 -7.003406 -1.085912 -1.415213 4 8 0 -0.861045 0.261861 -1.267167 5 7 0 -2.107446 2.032398 0.712600 6 7 0 1.543004 -1.031346 0.240423 7 7 0 -1.803239 2.730206 -0.401161 8 7 0 -3.486697 3.731674 0.713737 9 7 0 8.625047 0.978998 -1.666875 10 6 0 -1.548493 -0.219652 -0.143551 11 6 0 -0.888584 -1.574652 0.260121 12 6 0 -1.410719 0.799485 1.010349 13 6 0 -3.027492 -0.455804 -0.472254 14 6 0 -0.801796 -2.523255 -0.936558 15 6 0 0.472861 -1.397980 0.874649 16 6 0 -3.961875 -0.871127 0.476129 17 6 0 -3.506013 -0.266387 -1.770079 18 6 0 2.642434 -0.977827 1.065736 19 6 0 -5.299024 -1.089485 0.191681 20 6 0 -4.839457 -0.473274 -2.106998 21 6 0 -3.113932 2.640265 1.359520 22 6 0 2.393892 -1.320020 2.371693 23 6 0 -5.716071 -0.881637 -1.114425 24 6 0 3.935420 -0.568208 0.499872 25 6 0 -2.660042 3.737388 -0.356096 26 6 0 5.118486 -0.609940 1.251170 27 6 0 3.993925 -0.121370 -0.827511 28 6 0 6.324510 -0.212724 0.699330 29 6 0 5.195612 0.277467 -1.389875 30 6 0 6.370494 0.235267 -0.628222 31 6 0 7.613601 0.645358 -1.201654 32 1 0 -1.537091 -2.017812 1.022833 33 1 0 -0.349877 1.024251 1.148874 34 1 0 -1.820112 0.405575 1.940732 35 1 0 -0.139138 -2.106793 -1.696471 36 1 0 -1.790159 -2.680199 -1.376187 37 1 0 -0.406762 -3.491936 -0.619630 38 1 0 -1.040635 1.219567 -1.328179 39 1 0 -2.795511 0.044878 -2.527630 40 1 0 -5.988119 -1.410044 0.963735 41 1 0 -5.199812 -0.323394 -3.118385 42 1 0 -3.530571 2.261984 2.282797 43 1 0 3.076460 -1.352340 3.208769 44 1 0 -2.679269 4.499927 -1.122493 45 1 0 5.103979 -0.963323 2.277108 46 1 0 3.078146 -0.091708 -1.407432 47 1 0 7.235351 -0.249569 1.287370 48 1 0 5.232034 0.623688 -2.417396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734566 4.675539 0.000000 4 O 4.609328 4.267314 6.290231 0.000000 5 N 5.067161 3.588740 6.182384 2.933905 0.000000 6 N 2.560304 5.325227 8.705472 3.118439 4.789078 7 N 5.928285 4.715981 6.529380 2.780364 1.349052 8 N 7.147271 4.921919 6.333151 4.780965 2.188577 9 N 9.349274 12.824675 15.766285 9.521555 11.043458 10 C 3.857267 2.896126 5.667769 1.402481 2.473288 11 C 2.832783 3.101999 6.358982 2.388754 3.834211 12 C 3.665153 2.951438 6.380927 2.403802 1.447121 13 C 5.008008 2.370424 4.134501 2.416697 2.905429 14 C 3.915754 4.115193 6.383967 2.805295 5.017810 15 C 1.748806 4.142448 7.825307 3.020225 4.295549 16 C 5.219491 1.351960 3.588066 3.733348 3.453301 17 C 6.246458 3.614229 3.609613 2.743688 3.661162 18 C 2.536727 6.244211 9.960373 4.387896 5.634494 19 C 6.523761 2.333454 2.342443 4.863130 4.494851 20 C 7.389497 4.108642 2.352991 4.132010 4.657512 21 C 5.947473 3.766785 6.059006 4.199023 1.342021 22 C 1.712040 5.994192 10.134331 5.132082 5.852635 23 C 7.483445 3.589591 1.337697 4.990209 4.985158 24 C 3.977950 7.619464 11.117261 5.178563 6.582145 25 C 7.068116 5.334267 6.576531 4.018175 2.086736 26 C 4.704932 8.708736 12.420806 6.546515 7.712724 27 C 4.969417 8.042203 11.055181 4.889877 6.651119 28 C 6.078749 9.981185 13.522837 7.464888 8.725746 29 C 6.287356 9.403364 12.274995 6.057920 7.799669 30 C 6.764201 10.298907 13.462024 7.259760 8.769433 31 C 8.189407 11.688196 14.720727 8.483572 10.004349 32 H 2.771395 2.348799 6.057483 3.301219 4.101920 33 H 3.280598 3.887447 7.436181 2.584528 2.072618 34 H 3.389945 2.297508 6.352436 3.351280 2.058500 35 H 4.375217 4.966539 6.945464 2.513159 5.177911 36 H 4.787019 3.935414 5.451717 3.087208 5.164521 37 H 3.825646 4.626626 7.066655 3.836230 5.931731 38 H 5.200425 4.596664 6.393547 0.976308 2.442040 39 H 6.453098 4.490037 4.496948 2.319053 3.862999 40 H 6.926584 2.570928 2.606772 5.836016 5.193564 41 H 8.345132 5.192463 2.595223 4.753359 5.457924 42 H 5.849370 3.383249 6.078180 4.871253 2.131552 43 H 2.448003 6.803289 11.093056 6.176050 6.675342 44 H 8.004572 6.337530 7.070039 4.613900 3.127818 45 H 4.437426 8.683916 12.658477 7.045884 7.964087 46 H 4.894127 7.420186 10.130459 3.957513 5.991388 47 H 6.781159 10.840309 14.517081 8.505225 9.634604 48 H 7.110467 9.880916 12.394882 6.211245 8.102426 6 7 8 9 10 6 N 0.000000 7 N 5.075258 0.000000 8 N 6.943218 2.253878 0.000000 9 N 7.604907 10.649785 12.646695 0.000000 10 C 3.219260 2.972023 4.483810 10.356554 0.000000 11 C 2.491624 4.450358 5.925626 10.037112 1.560274 12 C 3.559383 2.423658 3.604913 10.388280 1.545674 13 C 4.661394 3.413871 4.376347 11.801163 1.533379 14 C 3.018139 5.374792 7.004020 10.082882 2.548137 15 C 1.296869 4.883671 6.482079 8.863832 2.551678 16 C 5.512252 4.289400 4.633360 12.901397 2.575429 17 C 5.488156 3.708497 4.706826 12.195256 2.545518 18 C 1.375774 5.972044 7.737542 6.862069 4.427310 19 C 6.842449 5.211719 5.176934 14.199036 3.864644 20 C 6.823316 4.731891 5.241001 13.549749 3.840559 21 C 6.034912 2.196816 1.321802 12.236115 3.590118 22 C 2.312932 6.458247 7.927783 7.773212 4.804129 23 C 7.385946 5.372561 5.440121 14.471863 4.330072 24 C 2.450605 6.680089 8.580358 5.392703 5.532521 25 C 6.384533 1.323087 1.352011 11.691027 4.115688 26 C 3.739421 7.861110 9.653374 4.830702 6.822477 27 C 2.824102 6.474593 8.554595 4.833491 5.585325 28 C 4.872734 8.713910 10.574416 3.508789 7.917997 29 C 4.208611 7.481804 9.578059 3.511396 6.876293 30 C 5.065917 8.549046 10.544664 2.591321 7.946837 31 C 6.460888 9.678029 11.679498 1.162226 9.263465 32 H 3.327502 4.964098 6.078905 10.930895 2.143352 33 H 2.938326 2.724913 4.166428 9.406368 2.157391 34 H 4.033155 3.299796 3.917392 11.065487 2.192925 35 H 2.781680 5.276705 7.148632 9.291605 2.821195 36 H 4.054888 5.497574 6.954001 11.043131 2.762622 37 H 3.255116 6.380668 7.965199 10.132105 3.498291 38 H 3.768596 1.929497 4.057502 9.674606 1.931998 39 H 5.257669 3.566155 4.957485 11.490980 2.703491 40 H 7.575250 6.042999 5.723362 15.039025 4.727938 41 H 7.566264 5.314554 5.836394 13.961727 4.710895 42 H 6.384237 3.225917 2.150316 12.845428 3.996788 43 H 3.356427 7.315069 8.668760 7.745570 5.823334 44 H 7.090847 2.102299 2.147998 11.852462 4.950900 45 H 4.102835 8.277979 9.913972 5.632542 7.118147 46 H 2.440288 5.727451 7.887634 5.655248 4.797870 47 H 5.840384 9.665728 11.451710 3.488294 8.899683 48 H 4.838603 7.615621 9.771379 3.493146 7.201190 11 12 13 14 15 11 C 0.000000 12 C 2.544011 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898953 3.073053 0.000000 15 C 1.504125 2.897437 3.867082 2.484244 0.000000 16 C 3.160178 3.095922 1.394631 3.835532 4.483668 17 C 3.561489 3.641033 1.396141 3.619530 4.909840 18 C 3.670600 4.426054 5.897965 4.273202 2.218128 19 C 4.437573 4.399698 2.449943 4.853213 5.820333 20 C 4.735576 4.805624 2.440473 4.677078 6.161658 21 C 4.891460 2.532060 3.598405 6.105726 5.422879 22 C 3.911294 4.562961 6.182743 4.754442 2.436714 23 C 5.066979 5.086934 2.796814 5.184268 6.521189 24 C 4.933703 5.541874 7.031345 5.322289 3.580265 25 C 5.633432 3.472645 4.210864 6.556345 6.140182 26 C 6.164231 6.683935 8.327720 6.595201 4.727009 27 C 5.209018 5.782376 7.038349 5.364688 4.113997 28 C 7.353671 7.807373 9.428237 7.668046 5.973054 29 C 6.570409 7.048204 8.306573 6.634640 5.499052 30 C 7.533869 7.971859 9.424652 7.690661 6.301444 31 C 8.907995 9.292742 10.722754 8.996071 7.712096 32 H 1.094844 2.820157 2.626109 2.152985 2.108568 33 H 2.798997 1.093204 3.462405 4.139813 2.572800 34 H 2.759256 1.090128 2.832357 4.230107 3.105973 35 H 2.161734 4.170160 3.545004 1.090882 2.736351 36 H 2.170846 4.236475 2.701114 1.093053 3.439710 37 H 2.163814 4.699048 4.013482 1.093087 2.718687 38 H 3.217681 2.404609 2.736252 3.770825 3.740946 39 H 3.745771 3.873549 2.128160 3.619629 4.933518 40 H 5.150478 5.082990 3.426069 5.634563 6.461606 41 H 5.618419 5.715289 3.426151 5.379804 7.019849 42 H 5.078493 2.872595 3.902534 6.380358 5.604078 43 H 4.946263 5.440420 7.184145 5.796175 3.496988 44 H 6.482182 4.455503 5.010324 7.272177 6.979241 45 H 6.352383 6.866838 8.598686 6.902117 4.858299 46 H 4.551352 5.175886 6.187564 4.603053 3.701588 47 H 8.295144 8.713884 10.414642 8.643567 6.871714 48 H 7.033048 7.477065 8.553868 6.964426 6.129799 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631434 6.808186 0.000000 19 C 1.384398 2.782244 7.990194 0.000000 20 C 2.756989 1.390824 8.142452 2.423808 0.000000 21 C 3.718772 4.289143 6.805340 4.477669 4.968734 22 C 6.647589 7.285142 1.372732 7.999159 8.549678 23 C 2.367948 2.385952 8.638690 1.386738 1.385789 24 C 7.903138 7.785801 1.469627 9.254278 9.154412 25 C 4.860636 4.329576 7.236790 5.528381 5.054224 26 C 9.117120 9.144833 2.510092 10.482223 10.509834 27 C 8.096688 7.560326 2.478797 9.398665 8.932500 28 C 10.309851 10.136077 3.778534 11.667604 11.514232 29 C 9.415987 8.726890 3.758258 10.700807 10.088632 30 C 10.449955 9.954943 4.270776 11.773057 11.329246 31 C 11.794334 11.171401 5.699850 13.102937 12.535934 32 H 2.737398 3.839857 4.307185 3.962921 4.804900 33 H 4.134196 4.488567 3.601271 5.466092 5.744529 34 H 2.891743 4.130849 4.753287 4.170997 5.125714 35 H 4.567316 3.837754 4.079399 5.587884 4.992986 36 H 3.379373 2.987606 5.339376 4.159413 3.834426 37 H 4.550621 4.618772 4.296370 5.510374 5.565372 38 H 4.019972 2.912288 4.911657 5.076965 4.231232 39 H 3.349931 1.084243 6.597686 3.866395 2.150146 40 H 2.152639 3.865559 8.641972 1.083364 3.409746 41 H 3.840968 2.165671 8.912686 3.399011 1.084077 42 H 3.642315 4.776931 7.076978 4.328110 5.335272 43 H 7.565517 8.324492 2.218383 8.906214 9.575588 44 H 5.748817 4.880638 7.944474 6.311236 5.510753 45 H 9.243470 9.539256 2.743508 10.610721 10.878073 46 H 7.329202 6.596452 2.663009 8.586600 7.957602 47 H 11.243768 11.168043 4.655574 12.610177 12.544831 48 H 9.753713 8.807083 4.626347 10.983871 10.135808 21 22 23 24 25 21 C 0.000000 22 C 6.858898 0.000000 23 C 5.029446 8.838365 0.000000 24 C 7.792731 2.538749 9.790580 0.000000 25 C 2.086392 7.652481 5.590149 7.922813 0.000000 26 C 8.851457 3.030380 11.093128 1.402083 9.054727 27 C 7.932929 3.772503 9.743938 1.401797 7.706330 28 C 9.882287 4.412785 12.194784 2.423614 9.871145 29 C 9.065898 4.954896 10.976530 2.423714 8.645870 30 C 9.984462 5.218408 12.147795 2.801384 9.689659 31 C 11.207998 6.623963 13.417133 4.230478 10.762126 32 H 4.929246 4.214138 4.829351 5.685352 6.023686 33 H 3.208719 3.810401 6.127885 4.617455 3.868193 34 H 2.646813 4.573973 5.115603 6.012527 4.133024 35 H 6.381460 4.856460 5.739508 4.877826 6.504307 36 H 6.127300 5.779530 4.326214 6.384540 6.556119 37 H 6.989256 4.637768 5.936939 5.353131 7.576928 38 H 3.679765 5.651065 5.130346 5.594554 3.147514 39 H 4.684801 7.266100 3.374203 7.405881 4.285854 40 H 4.982229 8.499915 2.161475 9.969979 6.270096 41 H 5.760712 9.423298 2.143365 9.828742 5.529070 42 H 1.081261 6.923721 5.118582 8.181065 3.146172 43 H 7.594838 1.080574 9.809188 2.948016 8.457012 44 H 3.131719 8.474555 6.179277 8.489532 1.081295 45 H 9.020082 2.735097 11.339429 2.163380 9.450422 46 H 7.311739 4.032213 8.834483 2.144710 6.978115 47 H 10.745418 5.075565 13.187398 3.407526 10.794240 48 H 9.380129 5.896476 11.127656 3.407679 8.730920 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424762 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806685 6.132895 8.072656 7.511242 8.386433 33 H 5.708243 4.907867 6.802914 6.144540 6.995996 34 H 7.046340 6.460949 8.261855 7.767222 8.585718 35 H 6.210618 4.666820 7.148854 5.851347 7.000122 36 H 7.675829 6.348565 8.731784 7.586104 8.698026 37 H 6.506471 5.547069 7.602822 6.796195 7.734553 38 H 6.923505 5.234078 7.772234 6.307308 7.508903 39 H 8.794286 7.001034 9.677521 8.075062 9.362673 40 H 11.139097 10.223035 12.373534 11.552620 12.568878 41 H 11.209032 9.477009 12.140725 10.555265 11.848417 42 H 9.171608 8.483657 10.283685 9.673319 10.517258 43 H 2.924589 4.318401 4.259793 5.319266 5.300345 44 H 9.620291 8.122494 10.324541 8.939486 10.016478 45 H 1.085191 3.402906 2.131309 3.872301 3.388454 46 H 3.391124 1.084361 3.871947 2.149479 3.399064 47 H 2.147625 3.872467 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406915 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786521 0.000000 33 H 8.311770 3.267952 0.000000 34 H 9.946206 2.606807 1.780840 0.000000 35 H 8.241610 3.058889 4.236016 4.729366 0.000000 36 H 9.975996 2.501618 4.708852 4.530435 1.776864 37 H 9.043349 2.479591 4.850441 4.872740 1.774776 38 H 8.674187 4.031668 2.578970 3.457737 3.465978 39 H 10.510395 4.294659 4.522939 4.587784 3.518071 40 H 13.925530 4.492719 6.144090 4.650084 6.463183 41 H 12.992147 5.782409 6.599054 6.127677 5.550925 42 H 11.787597 4.886525 3.596468 2.547339 6.813413 43 H 6.635380 5.148400 4.650928 5.354866 5.913598 44 H 10.991230 6.956142 4.760830 5.185096 7.101440 45 H 4.581249 6.840246 5.913367 7.066121 6.677360 46 H 4.599561 5.560259 4.419435 5.954026 3.807234 47 H 2.671929 8.952788 7.692690 9.102610 8.169191 48 H 2.674016 8.039512 6.635998 8.292986 6.068340 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971431 4.806464 0.000000 39 H 3.124515 4.675001 2.428614 0.000000 40 H 4.971056 6.163836 6.053538 4.949664 0.000000 41 H 4.496167 6.265521 4.783755 2.503054 4.297202 42 H 6.390803 7.161694 4.508388 5.347531 4.611210 43 H 6.816818 5.600655 6.644477 8.326976 9.338635 44 H 7.239412 8.323883 3.672627 4.672835 7.087214 45 H 7.988953 6.719616 7.451133 9.300748 11.178513 46 H 5.513770 4.932217 4.323203 5.981082 9.463488 47 H 9.719173 8.517716 8.802920 10.735880 13.278238 48 H 7.830133 7.208768 6.394360 8.049140 11.893694 41 42 43 44 45 41 H 0.000000 42 H 6.216374 0.000000 43 H 10.468442 7.587728 0.000000 44 H 5.796649 4.162824 9.281016 0.000000 45 H 11.648560 9.217272 2.264986 10.098680 0.000000 46 H 8.456100 7.926714 4.785238 7.369676 4.294130 47 H 13.192778 11.099723 4.712139 11.254547 2.455967 48 H 10.498179 10.077653 6.340735 8.904533 4.957154 46 47 48 46 H 0.000000 47 H 4.956736 0.000000 48 H 2.484160 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757834 0.0627613 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8180855075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3489 3064. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3530 234. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000220 -0.000001189 -0.000001210 2 9 0.000000021 -0.000001042 -0.000000622 3 9 -0.000000375 0.000000233 -0.000000239 4 8 -0.000000107 0.000000457 0.000000042 5 7 -0.000000597 -0.000000731 0.000001974 6 7 0.000000217 -0.000000037 -0.000000731 7 7 0.000000250 -0.000000008 0.000001119 8 7 0.000000230 -0.000001027 0.000001986 9 7 -0.000000312 0.000001281 0.000000222 10 6 -0.000000056 -0.000000307 0.000000271 11 6 -0.000000030 -0.000000053 -0.000000632 12 6 -0.000000013 -0.000000703 0.000000289 13 6 -0.000000393 0.000000114 -0.000000352 14 6 0.000000062 0.000000297 -0.000001275 15 6 -0.000000096 -0.000000424 -0.000000262 16 6 0.000000229 -0.000000440 0.000000011 17 6 0.000000313 0.000000642 0.000000528 18 6 -0.000000111 -0.000000472 -0.000000363 19 6 0.000000284 -0.000000386 -0.000000041 20 6 -0.000000231 0.000000764 -0.000000074 21 6 0.000000086 -0.000000679 0.000001247 22 6 0.000000274 -0.000001122 -0.000000439 23 6 0.000000256 0.000000278 -0.000000089 24 6 0.000000158 -0.000000038 -0.000000368 25 6 -0.000000980 0.000000601 0.000002388 26 6 0.000000437 -0.000000298 -0.000000461 27 6 -0.000000103 0.000000725 -0.000000436 28 6 -0.000000137 -0.000000088 -0.000000308 29 6 0.000000116 0.000001034 0.000000043 30 6 -0.000000030 0.000000693 -0.000000162 31 6 0.000000078 0.000001111 -0.000000122 32 1 0.000000304 -0.000000648 -0.000000929 33 1 0.000000066 -0.000000451 0.000000628 34 1 0.000000064 -0.000001140 0.000000258 35 1 0.000000074 0.000000861 -0.000000997 36 1 0.000000118 0.000000617 -0.000001196 37 1 0.000000132 0.000000276 -0.000001668 38 1 -0.000000082 0.000000758 0.000000683 39 1 -0.000000082 0.000001086 0.000000183 40 1 0.000000116 -0.000000849 -0.000000381 41 1 -0.000000192 0.000001261 0.000000035 42 1 0.000000022 -0.000001198 0.000001158 43 1 0.000000221 -0.000001400 -0.000000870 44 1 -0.000000248 0.000000341 0.000002386 45 1 0.000000128 -0.000000906 -0.000000674 46 1 -0.000000163 0.000000911 -0.000000187 47 1 0.000000063 -0.000000257 -0.000000431 48 1 -0.000000202 0.000001550 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000110 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 64 DE= 4.87D-11 DEPred=-1.32D-11 R=-3.69D+00 Trust test=-3.69D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00129 0.00236 0.00282 0.00314 0.00538 Eigenvalues --- 0.00656 0.00982 0.01258 0.01460 0.01501 Eigenvalues --- 0.01804 0.01894 0.02002 0.02058 0.02074 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02183 Eigenvalues --- 0.02192 0.02210 0.02213 0.02229 0.02240 Eigenvalues --- 0.02249 0.02269 0.02279 0.02306 0.02445 Eigenvalues --- 0.02463 0.02518 0.02896 0.03469 0.03908 Eigenvalues --- 0.04848 0.04912 0.05521 0.05560 0.05633 Eigenvalues --- 0.05712 0.05863 0.06096 0.06558 0.06625 Eigenvalues --- 0.07398 0.08132 0.08371 0.09246 0.13022 Eigenvalues --- 0.14284 0.15122 0.15438 0.15967 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16016 Eigenvalues --- 0.16052 0.16086 0.16217 0.16829 0.17438 Eigenvalues --- 0.18231 0.18967 0.20125 0.21847 0.22087 Eigenvalues --- 0.22519 0.22735 0.23224 0.23874 0.24041 Eigenvalues --- 0.24561 0.24676 0.24808 0.24986 0.25002 Eigenvalues --- 0.25115 0.25601 0.25848 0.26607 0.27010 Eigenvalues --- 0.27719 0.29047 0.29387 0.31062 0.31378 Eigenvalues --- 0.32201 0.33097 0.33744 0.34444 0.34528 Eigenvalues --- 0.34535 0.34559 0.34787 0.35020 0.35271 Eigenvalues --- 0.35403 0.35417 0.35434 0.35517 0.35558 Eigenvalues --- 0.35573 0.35636 0.35831 0.35927 0.36038 Eigenvalues --- 0.36261 0.40928 0.41779 0.42462 0.42731 Eigenvalues --- 0.42997 0.44221 0.44975 0.45649 0.46364 Eigenvalues --- 0.46677 0.46794 0.47531 0.47658 0.47714 Eigenvalues --- 0.48956 0.49284 0.49744 0.51197 0.52563 Eigenvalues --- 0.53571 0.53896 0.55911 0.56883 0.60912 Eigenvalues --- 0.63853 0.66298 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.36492606D-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: 0.26643 0.73357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 -0.00000 0.00000 2.45073 R11 2.59984 0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 -0.00000 0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 -0.00000 0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 -0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06896 -0.00000 -0.00000 0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R23 2.06004 -0.00000 -0.00000 0.00000 0.00000 2.06004 R24 2.63547 -0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 -0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 -0.00000 0.00000 2.06147 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 -0.00000 0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 -0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 R36 2.61876 0.00000 -0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R38 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 -0.00000 0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 -0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 -0.00000 0.00000 2.64901 R42 2.04335 -0.00000 -0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 -0.00000 0.00000 2.61806 R46 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04996 -0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 -0.00000 0.00000 1.56214 A2 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A3 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A4 1.91007 -0.00000 -0.00000 0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 -0.00000 -0.00000 0.00000 -0.00000 1.95741 A7 1.79221 -0.00000 -0.00000 0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 -0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 -0.00000 0.00000 1.87352 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 -0.00000 -0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 -0.00000 0.00000 -0.00000 1.91959 A13 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A14 1.92575 -0.00000 -0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 -0.00000 -0.00000 -0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96765 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 0.00000 -0.00000 0.00000 0.00000 1.91893 A19 1.90458 0.00000 -0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 -0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 -0.00000 -0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 -0.00000 -0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 0.00000 0.00000 -0.00000 0.00000 1.90771 A27 2.14875 -0.00000 -0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 0.00000 -0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 -0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 -0.00000 -0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 -0.00000 -0.00000 0.00000 0.00000 1.92120 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.529976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722651 2.571856 2 9 0 -3.563215 -1.079050 1.751142 3 9 0 -7.003416 -1.085906 -1.415186 4 8 0 -0.861048 0.261839 -1.267183 5 7 0 -2.107432 2.032399 0.712577 6 7 0 1.543001 -1.031349 0.240426 7 7 0 -1.803228 2.730195 -0.401193 8 7 0 -3.486671 3.731684 0.713708 9 7 0 8.625035 0.979045 -1.666854 10 6 0 -1.548492 -0.219661 -0.143558 11 6 0 -0.888587 -1.574659 0.260122 12 6 0 -1.410708 0.799485 1.010332 13 6 0 -3.027494 -0.455810 -0.472253 14 6 0 -0.801801 -2.523270 -0.936551 15 6 0 0.472859 -1.397989 0.874651 16 6 0 -3.961874 -0.871118 0.476140 17 6 0 -3.506020 -0.266404 -1.770077 18 6 0 2.642432 -0.977836 1.065738 19 6 0 -5.299026 -1.089472 0.191700 20 6 0 -4.839467 -0.473287 -2.106988 21 6 0 -3.113909 2.640279 1.359498 22 6 0 2.393891 -1.320039 2.371693 23 6 0 -5.716077 -0.881635 -1.114407 24 6 0 3.935416 -0.568208 0.499876 25 6 0 -2.660025 3.737384 -0.356132 26 6 0 5.118491 -0.609994 1.251157 27 6 0 3.993910 -0.121307 -0.827487 28 6 0 6.324513 -0.212766 0.699321 29 6 0 5.195595 0.277542 -1.389845 30 6 0 6.370486 0.235290 -0.628209 31 6 0 7.613590 0.645395 -1.201636 32 1 0 -1.537095 -2.017814 1.022837 33 1 0 -0.349865 1.024249 1.148851 34 1 0 -1.820099 0.405584 1.940720 35 1 0 -0.139136 -2.106818 -1.696462 36 1 0 -1.790163 -2.680208 -1.376183 37 1 0 -0.406777 -3.491953 -0.619615 38 1 0 -1.040633 1.219546 -1.328201 39 1 0 -2.795519 0.044849 -2.527634 40 1 0 -5.988119 -1.410019 0.963761 41 1 0 -5.199825 -0.323416 -3.118375 42 1 0 -3.530545 2.262011 2.282782 43 1 0 3.076461 -1.352360 3.208767 44 1 0 -2.679251 4.499915 -1.122535 45 1 0 5.103992 -0.963431 2.277076 46 1 0 3.078124 -0.091606 -1.407395 47 1 0 7.235361 -0.249652 1.287348 48 1 0 5.232009 0.623813 -2.417350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734564 4.675539 0.000000 4 O 4.609340 4.267315 6.290231 0.000000 5 N 5.067178 3.588738 6.182383 2.933906 0.000000 6 N 2.560303 5.325221 8.705473 3.118440 4.789065 7 N 5.928303 4.715978 6.529377 2.780364 1.349052 8 N 7.147287 4.921919 6.333155 4.780967 2.188577 9 N 9.349273 12.824660 15.766288 9.521549 11.043419 10 C 3.857274 2.896126 5.667769 1.402481 2.473289 11 C 2.832782 3.102000 6.358983 2.388754 3.834211 12 C 3.665168 2.951436 6.380926 2.403802 1.447121 13 C 5.008011 2.370424 4.134501 2.416697 2.905429 14 C 3.915746 4.115200 6.383974 2.805291 5.017810 15 C 1.748805 4.142445 7.825307 3.020230 4.295548 16 C 5.219490 1.351960 3.588066 3.733348 3.453299 17 C 6.246460 3.614229 3.609614 2.743687 3.661163 18 C 2.536726 6.244203 9.960373 4.387902 5.634488 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389498 4.108642 2.352991 4.132009 4.657513 21 C 5.947487 3.766785 6.059009 4.199025 1.342021 22 C 1.712040 5.994187 10.134330 5.132093 5.852643 23 C 7.483444 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619455 11.117262 5.178566 6.582128 25 C 7.068133 5.334265 6.576531 4.018176 2.086736 26 C 4.704932 8.708733 12.420810 6.546527 7.712735 27 C 4.969416 8.042184 11.055180 4.889862 6.651061 28 C 6.078748 9.981180 13.522840 7.464897 8.725746 29 C 6.287354 9.403345 12.274995 6.057906 7.799610 30 C 6.764200 10.298894 13.462026 7.259758 8.769402 31 C 8.189406 11.688182 14.720729 8.483567 10.004313 32 H 2.771392 2.348801 6.057480 3.301219 4.101923 33 H 3.280619 3.887446 7.436180 2.584530 2.072618 34 H 3.389956 2.297505 6.352434 3.351280 2.058501 35 H 4.375207 4.966548 6.945481 2.513160 5.177912 36 H 4.787015 3.935427 5.451726 3.087195 5.164518 37 H 3.825635 4.626629 7.066657 3.836230 5.931731 38 H 5.200439 4.596664 6.393548 0.976308 2.442041 39 H 6.453102 4.490037 4.496949 2.319051 3.863002 40 H 6.926580 2.570928 2.606772 5.836015 5.193561 41 H 8.345133 5.192463 2.595223 4.753359 5.457925 42 H 5.849383 3.383252 6.078186 4.871257 2.131552 43 H 2.448004 6.803283 11.093054 6.176062 6.675351 44 H 8.004590 6.337528 7.070039 4.613900 3.127818 45 H 4.437425 8.683919 12.658480 7.045904 7.964126 46 H 4.894126 7.420161 10.130456 3.957482 5.991300 47 H 6.781159 10.840307 14.517086 8.505239 9.634621 48 H 7.110466 9.880892 12.394881 6.211220 8.102342 6 7 8 9 10 6 N 0.000000 7 N 5.075247 0.000000 8 N 6.943204 2.253878 0.000000 9 N 7.604907 10.649746 12.646641 0.000000 10 C 3.219256 2.972023 4.483812 10.356543 0.000000 11 C 2.491624 4.450357 5.925628 10.037114 1.560273 12 C 3.559369 2.423658 3.604913 10.388249 1.545674 13 C 4.661392 3.413870 4.376351 11.801158 1.533380 14 C 3.018145 5.374789 7.004022 10.082896 2.548136 15 C 1.296869 4.883672 6.482077 8.863832 2.551679 16 C 5.512249 4.289397 4.633362 12.901388 2.575429 17 C 5.488157 3.708497 4.706832 12.195257 2.545518 18 C 1.375774 5.972041 7.737533 6.862069 4.427310 19 C 6.842447 5.211716 5.176936 14.199031 3.864644 20 C 6.823318 4.731890 5.241008 13.549753 3.840560 21 C 6.034897 2.196816 1.321802 12.236066 3.590121 22 C 2.312932 6.458259 7.927789 7.773210 4.804134 23 C 7.385946 5.372558 5.440125 14.471864 4.330072 24 C 2.450605 6.680076 8.580337 5.392702 5.532517 25 C 6.384521 1.323087 1.352011 11.690979 4.115689 26 C 3.739419 7.861127 9.653385 4.830702 6.822482 27 C 2.824105 6.474534 8.554526 4.833491 5.585307 28 C 4.872733 8.713916 10.574414 3.508789 7.917999 29 C 4.208613 7.481742 9.577984 3.511396 6.876275 30 C 5.065917 8.549017 10.544623 2.591321 7.946829 31 C 6.460888 9.677994 11.679449 1.162226 9.263456 32 H 3.327502 4.964099 6.078909 10.930896 2.143353 33 H 2.938309 2.724913 4.166426 9.406332 2.157392 34 H 4.033140 3.299797 3.917393 11.065454 2.192924 35 H 2.781682 5.276705 7.148637 9.291616 2.821197 36 H 4.054891 5.497567 6.954002 11.043142 2.762618 37 H 3.255131 6.380667 7.965201 10.132135 3.498290 38 H 3.768591 1.929496 4.057503 9.674589 1.931998 39 H 5.257671 3.566157 4.957493 11.490984 2.703490 40 H 7.575247 6.042995 5.723363 15.039017 4.727938 41 H 7.566268 5.314555 5.836402 13.961736 4.710895 42 H 6.384222 3.225917 2.150316 12.845378 3.996793 43 H 3.356427 7.315082 8.668767 7.745567 5.823339 44 H 7.090836 2.102299 2.147998 11.852413 4.950901 45 H 4.102831 8.278025 9.914017 5.632543 7.118161 46 H 2.440294 5.727356 7.887532 5.655248 4.797839 47 H 5.840382 9.665752 11.451729 3.488294 8.899690 48 H 4.838606 7.615529 9.771272 3.493145 7.201165 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073056 0.000000 15 C 1.504125 2.897434 3.867082 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835540 4.483666 17 C 3.561488 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426046 5.897965 4.273203 2.218127 19 C 4.437574 4.399697 2.449942 4.853221 5.820331 20 C 4.735577 4.805624 2.440473 4.677082 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422876 22 C 3.911294 4.562967 6.182745 4.754439 2.436714 23 C 5.066979 5.086933 2.796814 5.184275 6.521189 24 C 4.933703 5.541859 7.031343 5.322294 3.580265 25 C 5.633432 3.472645 4.210865 6.556345 6.140182 26 C 6.164229 6.683942 8.327725 6.595192 4.727007 27 C 5.209021 5.782329 7.038338 5.364715 4.113999 28 C 7.353670 7.807371 9.428240 7.668042 5.973052 29 C 6.570412 7.048157 8.306563 6.634666 5.499053 30 C 7.533870 7.971833 9.424647 7.690672 6.301444 31 C 8.907996 9.292713 10.722748 8.996084 7.712097 32 H 1.094844 2.820160 2.626107 2.152985 2.108568 33 H 2.798997 1.093204 3.462405 4.139811 2.572799 34 H 2.759254 1.090128 2.832355 4.230106 3.105967 35 H 2.161734 4.170159 3.545015 1.090882 2.736348 36 H 2.170846 4.236473 2.701116 1.093053 3.439711 37 H 2.163814 4.699047 4.013482 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770822 3.740949 39 H 3.745769 3.873549 2.128160 3.619626 4.933520 40 H 5.150480 5.082988 3.426069 5.634572 6.461604 41 H 5.618419 5.715289 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902540 6.380365 5.604076 43 H 4.946264 5.440427 7.184148 5.796172 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352378 6.866865 8.598695 6.902093 4.858295 46 H 4.551358 5.175816 6.187545 4.603097 3.701591 47 H 8.295141 8.713894 10.414648 8.643555 6.871713 48 H 7.033053 7.477002 8.553852 6.964464 6.129801 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631431 6.808189 0.000000 19 C 1.384398 2.782244 7.990191 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289149 6.805330 4.477670 4.968740 22 C 6.647587 7.285146 1.372732 7.999157 8.549681 23 C 2.367948 2.385952 8.638690 1.386738 1.385789 24 C 7.903133 7.785803 1.469627 9.254275 9.154415 25 C 4.860635 4.329580 7.236785 5.528379 5.054227 26 C 9.117120 9.144840 2.510092 10.482224 10.509841 27 C 8.096676 7.560322 2.478797 9.398656 8.932500 28 C 10.309850 10.136083 3.778534 11.667603 11.514239 29 C 9.415974 8.726887 3.758258 10.700798 10.088633 30 C 10.449948 9.954945 4.270775 11.773052 11.329250 31 C 11.794326 11.171402 5.699850 13.102931 12.535938 32 H 2.737397 3.839853 4.307185 3.962920 4.804896 33 H 4.134195 4.488567 3.601263 5.466091 5.744530 34 H 2.891740 4.130848 4.753275 4.170994 5.125713 35 H 4.567328 3.837766 4.079396 5.587899 4.993001 36 H 3.379384 2.987602 5.339377 4.159425 3.834426 37 H 4.550623 4.618770 4.296379 5.510376 5.565371 38 H 4.019972 2.912290 4.911660 5.076965 4.231233 39 H 3.349931 1.084243 6.597690 3.866395 2.150147 40 H 2.152639 3.865559 8.641967 1.083364 3.409746 41 H 3.840968 2.165672 8.912691 3.399011 1.084077 42 H 3.642320 4.776939 7.076966 4.328115 5.335280 43 H 7.565515 8.324496 2.218383 8.906210 9.575591 44 H 5.748816 4.880641 7.944471 6.311235 5.510755 45 H 9.243475 9.539266 2.743506 10.610724 10.878081 46 H 7.329183 6.596442 2.663009 8.586588 7.957598 47 H 11.243770 11.168052 4.655574 12.610179 12.544840 48 H 9.753696 8.807076 4.626348 10.983860 10.135806 21 22 23 24 25 21 C 0.000000 22 C 6.858901 0.000000 23 C 5.029450 8.838364 0.000000 24 C 7.792710 2.538749 9.790581 0.000000 25 C 2.086392 7.652491 5.590149 7.922797 0.000000 26 C 8.851465 3.030381 11.093131 1.402083 9.054744 27 C 7.932865 3.772501 9.743935 1.401797 7.706264 28 C 9.882283 4.412785 12.194787 2.423614 9.871149 29 C 9.065830 4.954894 10.976528 2.423714 8.645798 30 C 9.984423 5.218407 12.147795 2.801384 9.689624 31 C 11.207953 6.623962 13.417134 4.230478 10.762083 32 H 4.929251 4.214137 4.829349 5.685352 6.023688 33 H 3.208717 3.810411 6.127884 4.617437 3.868192 34 H 2.646815 4.573973 5.115601 6.012508 4.133025 35 H 6.381465 4.856453 5.739524 4.877827 6.504310 36 H 6.127303 5.779528 4.326222 6.384544 6.556115 37 H 6.989258 4.637766 5.936939 5.353147 7.576929 38 H 3.679766 5.651076 5.130346 5.594551 3.147516 39 H 4.684808 7.266106 3.374203 7.405885 4.285859 40 H 4.982230 8.499910 2.161475 9.969974 6.270094 41 H 5.760718 9.423302 2.143365 9.828748 5.529074 42 H 1.081261 6.923722 5.118588 8.181043 3.146171 43 H 7.594843 1.080574 9.809187 2.948015 8.457024 44 H 3.131719 8.474567 6.179277 8.489518 1.081295 45 H 9.020121 2.735099 11.339434 2.163380 9.450471 46 H 7.311646 4.032211 8.834476 2.144710 6.978013 47 H 10.745432 5.075565 13.187403 3.407525 10.794265 48 H 9.380035 5.896474 11.127651 3.407679 8.730815 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806682 6.132899 8.072654 7.511246 8.386434 33 H 5.708252 4.907809 6.802912 6.144484 6.995965 34 H 7.046342 6.460904 8.261849 7.767176 8.585691 35 H 6.210603 4.666844 7.148844 5.851371 7.000130 36 H 7.675820 6.348586 8.731779 7.586125 8.698034 37 H 6.506463 5.547117 7.602824 6.796243 7.734579 38 H 6.923519 5.234045 7.772242 6.307275 7.508891 39 H 8.794296 7.001032 9.677530 8.075061 9.362677 40 H 11.139095 10.223025 12.373531 11.552610 12.568872 41 H 11.209040 9.477013 12.140734 10.555270 11.848425 42 H 9.171613 8.483595 10.283678 9.673253 10.517218 43 H 2.924591 4.318397 4.259793 5.319262 5.300342 44 H 9.620311 8.122427 10.324548 8.939412 10.016443 45 H 1.085191 3.402906 2.131310 3.872301 3.388454 46 H 3.391124 1.084361 3.871947 2.149479 3.399064 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406915 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311735 3.267956 0.000000 34 H 9.946176 2.606809 1.780840 0.000000 35 H 8.241620 3.058889 4.236011 4.729365 0.000000 36 H 9.976005 2.501621 4.708849 4.530436 1.776864 37 H 9.043378 2.479588 4.850442 4.872739 1.774776 38 H 8.674172 4.031669 2.578970 3.457737 3.465979 39 H 10.510399 4.294654 4.522940 4.587784 3.518080 40 H 13.925522 4.492719 6.144089 4.650081 6.463197 41 H 12.992155 5.782405 6.599055 6.127677 5.550940 42 H 11.787551 4.886532 3.596467 2.547342 6.813420 43 H 6.635377 5.148400 4.650939 5.354868 5.913590 44 H 10.991186 6.956144 4.760829 5.185097 7.101443 45 H 4.581249 6.840240 5.913402 7.066143 6.677330 46 H 4.599561 5.560266 4.419348 5.953962 3.807283 47 H 2.671930 8.952785 7.692702 9.102615 8.169174 48 H 2.674015 8.039518 6.635922 8.292926 6.068379 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971420 4.806463 0.000000 39 H 3.124502 4.674996 2.428616 0.000000 40 H 4.971071 6.163839 6.053538 4.949664 0.000000 41 H 4.496164 6.265520 4.783757 2.503055 4.297202 42 H 6.390812 7.161698 4.508391 5.347538 4.611214 43 H 6.816816 5.600653 6.644490 8.326983 9.338629 44 H 7.239405 8.323883 3.672627 4.672840 7.087211 45 H 7.988930 6.719585 7.451163 9.300760 11.178514 46 H 5.513806 4.932291 4.323142 5.981073 9.463475 47 H 9.719161 8.517705 8.802938 10.735892 13.278238 48 H 7.830165 7.208834 6.394308 8.049134 11.893681 41 42 43 44 45 41 H 0.000000 42 H 6.216383 0.000000 43 H 10.468446 7.587730 0.000000 44 H 5.796653 4.162824 9.281031 0.000000 45 H 11.648569 9.217306 2.264994 10.098732 0.000000 46 H 8.456100 7.926627 4.785233 7.369572 4.294130 47 H 13.192789 11.099733 4.712141 11.254576 2.455968 48 H 10.498182 10.077563 6.340729 8.904423 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627615 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8183814575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3490 3313. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2230 2205. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000274 -0.000001230 -0.000000887 2 9 0.000000153 -0.000001094 -0.000000292 3 9 0.000000014 0.000000300 -0.000000156 4 8 -0.000000093 0.000000540 0.000000211 5 7 -0.000000171 -0.000000508 0.000001297 6 7 0.000000074 -0.000000027 -0.000000648 7 7 -0.000000100 0.000000121 0.000001347 8 7 -0.000000164 -0.000000713 0.000002126 9 7 -0.000000187 0.000001305 0.000000148 10 6 0.000000009 -0.000000040 0.000000021 11 6 0.000000078 -0.000000176 -0.000000725 12 6 -0.000000001 -0.000000678 0.000000491 13 6 0.000000013 0.000000069 -0.000000020 14 6 0.000000097 0.000000422 -0.000001187 15 6 0.000000031 -0.000000443 -0.000000595 16 6 0.000000017 -0.000000471 -0.000000250 17 6 -0.000000065 0.000000676 0.000000091 18 6 0.000000118 -0.000000416 -0.000000497 19 6 0.000000081 -0.000000406 -0.000000251 20 6 -0.000000100 0.000000762 0.000000047 21 6 -0.000000167 -0.000000754 0.000001525 22 6 0.000000153 -0.000001065 -0.000000634 23 6 -0.000000031 0.000000207 -0.000000099 24 6 0.000000093 -0.000000021 -0.000000413 25 6 -0.000000263 0.000000074 0.000002089 26 6 0.000000097 -0.000000344 -0.000000469 27 6 -0.000000067 0.000000635 -0.000000208 28 6 0.000000018 -0.000000018 -0.000000271 29 6 -0.000000120 0.000000996 -0.000000108 30 6 -0.000000082 0.000000668 -0.000000125 31 6 0.000000083 0.000001102 -0.000000073 32 1 0.000000171 -0.000000615 -0.000000886 33 1 0.000000020 -0.000000577 0.000000584 34 1 0.000000065 -0.000001080 0.000000327 35 1 0.000000039 0.000000834 -0.000000997 36 1 0.000000086 0.000000582 -0.000001205 37 1 0.000000168 0.000000275 -0.000001673 38 1 -0.000000133 0.000000636 0.000000712 39 1 -0.000000110 0.000001103 0.000000195 40 1 0.000000133 -0.000000836 -0.000000383 41 1 -0.000000136 0.000001256 0.000000119 42 1 0.000000002 -0.000001336 0.000001287 43 1 0.000000207 -0.000001425 -0.000000804 44 1 -0.000000310 0.000000392 0.000002422 45 1 0.000000159 -0.000000844 -0.000000688 46 1 -0.000000095 0.000000875 -0.000000164 47 1 0.000000091 -0.000000225 -0.000000417 48 1 -0.000000149 0.000001512 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000669 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 0.000000025 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 65 DE= -5.41D-11 DEPred=-4.53D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00118 0.00214 0.00294 0.00324 0.00531 Eigenvalues --- 0.00643 0.00985 0.01263 0.01447 0.01502 Eigenvalues --- 0.01803 0.01894 0.02013 0.02058 0.02074 Eigenvalues --- 0.02136 0.02143 0.02175 0.02176 0.02183 Eigenvalues --- 0.02192 0.02211 0.02215 0.02233 0.02241 Eigenvalues --- 0.02249 0.02270 0.02280 0.02306 0.02445 Eigenvalues --- 0.02464 0.02518 0.02898 0.03484 0.03911 Eigenvalues --- 0.04871 0.04912 0.05529 0.05567 0.05635 Eigenvalues --- 0.05713 0.05864 0.06120 0.06563 0.06631 Eigenvalues --- 0.07397 0.08192 0.08374 0.09250 0.13045 Eigenvalues --- 0.14368 0.15095 0.15569 0.15968 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16049 0.16085 0.16224 0.16849 0.17444 Eigenvalues --- 0.18280 0.19034 0.20080 0.21832 0.22087 Eigenvalues --- 0.22524 0.22735 0.23251 0.23854 0.24088 Eigenvalues --- 0.24570 0.24679 0.24803 0.24970 0.25011 Eigenvalues --- 0.25130 0.25606 0.25852 0.26626 0.27117 Eigenvalues --- 0.27734 0.29057 0.29393 0.31092 0.31418 Eigenvalues --- 0.32203 0.33108 0.33776 0.34450 0.34526 Eigenvalues --- 0.34531 0.34571 0.34787 0.35138 0.35267 Eigenvalues --- 0.35405 0.35419 0.35450 0.35510 0.35554 Eigenvalues --- 0.35583 0.35635 0.35825 0.35936 0.36036 Eigenvalues --- 0.36275 0.41040 0.41835 0.42459 0.42761 Eigenvalues --- 0.43065 0.44112 0.45007 0.45655 0.46381 Eigenvalues --- 0.46728 0.46831 0.47575 0.47658 0.47733 Eigenvalues --- 0.48936 0.49362 0.49759 0.51222 0.52427 Eigenvalues --- 0.53518 0.53868 0.55895 0.56886 0.61017 Eigenvalues --- 0.63857 0.66294 1.26434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.91377190D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92111 0.07889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 -0.00000 0.00000 -0.00000 2.52788 R5 2.65031 0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 -0.00000 0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 0.00000 2.53605 R10 2.45073 0.00000 -0.00000 0.00000 0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 0.00000 -0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 -0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 0.00000 -0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 -0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 0.00000 2.63832 R26 2.06147 -0.00000 -0.00000 0.00000 0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 -0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.146985D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722644 2.571857 2 9 0 -3.563215 -1.079052 1.751141 3 9 0 -7.003414 -1.085908 -1.415190 4 8 0 -0.861048 0.261843 -1.267180 5 7 0 -2.107436 2.032399 0.712580 6 7 0 1.543002 -1.031348 0.240426 7 7 0 -1.803231 2.730198 -0.401188 8 7 0 -3.486679 3.731680 0.713711 9 7 0 8.625039 0.979034 -1.666858 10 6 0 -1.548492 -0.219660 -0.143557 11 6 0 -0.888586 -1.574658 0.260122 12 6 0 -1.410710 0.799486 1.010335 13 6 0 -3.027494 -0.455809 -0.472253 14 6 0 -0.801799 -2.523267 -0.936552 15 6 0 0.472859 -1.397986 0.874651 16 6 0 -3.961874 -0.871119 0.476138 17 6 0 -3.506019 -0.266402 -1.770077 18 6 0 2.642433 -0.977834 1.065739 19 6 0 -5.299025 -1.089474 0.191697 20 6 0 -4.839465 -0.473286 -2.106990 21 6 0 -3.113915 2.640276 1.359500 22 6 0 2.393891 -1.320033 2.371694 23 6 0 -5.716076 -0.881635 -1.114409 24 6 0 3.935417 -0.568208 0.499876 25 6 0 -2.660030 3.737384 -0.356126 26 6 0 5.118492 -0.609990 1.251158 27 6 0 3.993912 -0.121314 -0.827489 28 6 0 6.324515 -0.212764 0.699321 29 6 0 5.195598 0.277533 -1.389848 30 6 0 6.370489 0.235285 -0.628211 31 6 0 7.613594 0.645387 -1.201640 32 1 0 -1.537094 -2.017813 1.022837 33 1 0 -0.349867 1.024251 1.148854 34 1 0 -1.820101 0.405582 1.940721 35 1 0 -0.139135 -2.106813 -1.696463 36 1 0 -1.790161 -2.680206 -1.376184 37 1 0 -0.406774 -3.491950 -0.619617 38 1 0 -1.040634 1.219550 -1.328198 39 1 0 -2.795518 0.044854 -2.527633 40 1 0 -5.988119 -1.410023 0.963757 41 1 0 -5.199823 -0.323413 -3.118376 42 1 0 -3.530552 2.262004 2.282782 43 1 0 3.076460 -1.352351 3.208769 44 1 0 -2.679257 4.499917 -1.122529 45 1 0 5.103992 -0.963422 2.277079 46 1 0 3.078127 -0.091616 -1.407399 47 1 0 7.235362 -0.249648 1.287349 48 1 0 5.232013 0.623799 -2.417355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734564 4.675539 0.000000 4 O 4.609338 4.267314 6.290231 0.000000 5 N 5.067173 3.588737 6.182382 2.933906 0.000000 6 N 2.560303 5.325222 8.705473 3.118441 4.789068 7 N 5.928299 4.715978 6.529377 2.780365 1.349052 8 N 7.147282 4.921917 6.333151 4.780967 2.188577 9 N 9.349273 12.824663 15.766289 9.521552 11.043429 10 C 3.857272 2.896126 5.667769 1.402481 2.473289 11 C 2.832783 3.102000 6.358984 2.388754 3.834211 12 C 3.665164 2.951436 6.380926 2.403802 1.447121 13 C 5.008010 2.370424 4.134501 2.416697 2.905429 14 C 3.915748 4.115199 6.383974 2.805292 5.017810 15 C 1.748805 4.142445 7.825307 3.020229 4.295548 16 C 5.219489 1.351960 3.588066 3.733348 3.453298 17 C 6.246459 3.614229 3.609614 2.743687 3.661162 18 C 2.536726 6.244204 9.960374 4.387902 5.634490 19 C 6.523758 2.333454 2.342443 4.863129 4.494848 20 C 7.389497 4.108642 2.352991 4.132009 4.657512 21 C 5.947483 3.766783 6.059005 4.199024 1.342021 22 C 1.712040 5.994187 10.134330 5.132092 5.852641 23 C 7.483443 3.589591 1.337698 4.990209 4.985156 24 C 3.977949 7.619457 11.117262 5.178566 6.582133 25 C 7.068129 5.334264 6.576530 4.018177 2.086736 26 C 4.704933 8.708734 12.420810 6.546527 7.712738 27 C 4.969416 8.042187 11.055181 4.889864 6.651070 28 C 6.078749 9.981182 13.522841 7.464897 8.725751 29 C 6.287355 9.403348 12.274996 6.057908 7.799620 30 C 6.764200 10.298897 13.462027 7.259759 8.769410 31 C 8.189406 11.688185 14.720730 8.483569 10.004322 32 H 2.771393 2.348801 6.057481 3.301219 4.101923 33 H 3.280614 3.887446 7.436180 2.584530 2.072618 34 H 3.389952 2.297505 6.352434 3.351280 2.058501 35 H 4.375209 4.966547 6.945480 2.513160 5.177913 36 H 4.787017 3.935425 5.451726 3.087197 5.164518 37 H 3.825639 4.626628 7.066657 3.836230 5.931731 38 H 5.200435 4.596663 6.393548 0.976308 2.442041 39 H 6.453101 4.490037 4.496949 2.319051 3.863001 40 H 6.926580 2.570928 2.606772 5.836015 5.193560 41 H 8.345133 5.192463 2.595223 4.753359 5.457924 42 H 5.849379 3.383248 6.078181 4.871256 2.131552 43 H 2.448004 6.803283 11.093054 6.176060 6.675348 44 H 8.004586 6.337528 7.070037 4.613901 3.127819 45 H 4.437426 8.683920 12.658481 7.045903 7.964125 46 H 4.894126 7.420164 10.130457 3.957486 5.991312 47 H 6.781159 10.840309 14.517086 8.505239 9.634624 48 H 7.110466 9.880896 12.394882 6.211224 8.102355 6 7 8 9 10 6 N 0.000000 7 N 5.075251 0.000000 8 N 6.943208 2.253878 0.000000 9 N 7.604907 10.649756 12.646655 0.000000 10 C 3.219257 2.972023 4.483811 10.356546 0.000000 11 C 2.491624 4.450358 5.925627 10.037114 1.560273 12 C 3.559372 2.423658 3.604913 10.388256 1.545674 13 C 4.661393 3.413870 4.376349 11.801160 1.533380 14 C 3.018143 5.374790 7.004021 10.082894 2.548136 15 C 1.296869 4.883672 6.482077 8.863832 2.551679 16 C 5.512250 4.289397 4.633359 12.901391 2.575429 17 C 5.488158 3.708497 4.706829 12.195258 2.545518 18 C 1.375774 5.972043 7.737536 6.862069 4.427310 19 C 6.842448 5.211716 5.176932 14.199032 3.864644 20 C 6.823319 4.731890 5.241004 13.549754 3.840560 21 C 6.034901 2.196816 1.321802 12.236078 3.590120 22 C 2.312932 6.458256 7.927788 7.773211 4.804133 23 C 7.385947 5.372559 5.440121 14.471865 4.330072 24 C 2.450605 6.680081 8.580343 5.392703 5.532518 25 C 6.384525 1.323087 1.352011 11.690992 4.115689 26 C 3.739419 7.861129 9.653389 4.830702 6.822483 27 C 2.824104 6.474544 8.554537 4.833492 5.585309 28 C 4.872733 8.713919 10.574421 3.508789 7.918000 29 C 4.208613 7.481753 9.577998 3.511396 6.876278 30 C 5.065917 8.549024 10.544633 2.591321 7.946831 31 C 6.460888 9.678003 11.679462 1.162226 9.263458 32 H 3.327502 4.964099 6.078907 10.930896 2.143353 33 H 2.938313 2.724913 4.166427 9.406339 2.157392 34 H 4.033142 3.299797 3.917393 11.065461 2.192924 35 H 2.781680 5.276706 7.148636 9.291613 2.821197 36 H 4.054890 5.497568 6.954000 11.043139 2.762618 37 H 3.255128 6.380668 7.965200 10.132130 3.498290 38 H 3.768593 1.929497 4.057503 9.674594 1.931998 39 H 5.257672 3.566157 4.957490 11.490985 2.703490 40 H 7.575248 6.042995 5.723359 15.039019 4.727938 41 H 7.566268 5.314555 5.836397 13.961736 4.710895 42 H 6.384226 3.225917 2.150316 12.845391 3.996791 43 H 3.356427 7.315079 8.668765 7.745568 5.823338 44 H 7.090840 2.102299 2.147998 11.852426 4.950901 45 H 4.102831 8.278023 9.914017 5.632543 7.118161 46 H 2.440293 5.727368 7.887546 5.655249 4.797843 47 H 5.840383 9.665754 11.451734 3.488294 8.899690 48 H 4.838606 7.615543 9.771289 3.493146 7.201168 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073056 0.000000 15 C 1.504125 2.897435 3.867082 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835539 4.483666 17 C 3.561488 3.641033 1.396141 3.619532 4.909841 18 C 3.670600 4.426048 5.897965 4.273203 2.218128 19 C 4.437574 4.399697 2.449942 4.853221 5.820332 20 C 4.735577 4.805624 2.440473 4.677082 6.161659 21 C 4.891460 2.532061 3.598406 6.105727 5.422876 22 C 3.911294 4.562965 6.182745 4.754440 2.436714 23 C 5.066979 5.086932 2.796814 5.184275 6.521189 24 C 4.933703 5.541862 7.031344 5.322293 3.580265 25 C 5.633433 3.472645 4.210865 6.556346 6.140182 26 C 6.164229 6.683944 8.327725 6.595192 4.727007 27 C 5.209020 5.782336 7.038339 5.364711 4.113999 28 C 7.353670 7.807374 9.428241 7.668041 5.973053 29 C 6.570412 7.048165 8.306565 6.634662 5.499053 30 C 7.533870 7.971839 9.424649 7.690670 6.301444 31 C 8.907996 9.292720 10.722751 8.996081 7.712097 32 H 1.094844 2.820160 2.626108 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139812 2.572800 34 H 2.759254 1.090128 2.832356 4.230106 3.105967 35 H 2.161734 4.170160 3.545014 1.090882 2.736348 36 H 2.170846 4.236473 2.701115 1.093053 3.439711 37 H 2.163814 4.699047 4.013482 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770823 3.740949 39 H 3.745769 3.873549 2.128160 3.619627 4.933520 40 H 5.150480 5.082988 3.426069 5.634571 6.461604 41 H 5.618419 5.715289 3.426151 5.379808 7.019851 42 H 5.078495 2.872597 3.902537 6.380362 5.604076 43 H 4.946264 5.440424 7.184147 5.796173 3.496988 44 H 6.482182 4.455503 5.010324 7.272177 6.979243 45 H 6.352379 6.866865 8.598695 6.902095 4.858296 46 H 4.551357 5.175825 6.187548 4.603092 3.701591 47 H 8.295142 8.713896 10.414649 8.643555 6.871713 48 H 7.033052 7.477011 8.553854 6.964459 6.129801 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631432 6.808189 0.000000 19 C 1.384398 2.782244 7.990192 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718771 4.289146 6.805333 4.477667 4.968736 22 C 6.647587 7.285145 1.372732 7.999157 8.549680 23 C 2.367948 2.385952 8.638690 1.386738 1.385789 24 C 7.903134 7.785804 1.469627 9.254276 9.154415 25 C 4.860634 4.329579 7.236787 5.528378 5.054226 26 C 9.117121 9.144840 2.510092 10.482225 10.509841 27 C 8.096678 7.560323 2.478797 9.398658 8.932500 28 C 10.309852 10.136084 3.778534 11.667604 11.514239 29 C 9.415976 8.726888 3.758259 10.700800 10.088633 30 C 10.449949 9.954946 4.270776 11.773054 11.329251 31 C 11.794329 11.171403 5.699850 13.102933 12.535939 32 H 2.737398 3.839854 4.307185 3.962920 4.804897 33 H 4.134195 4.488567 3.601265 5.466091 5.744530 34 H 2.891741 4.130849 4.753277 4.170994 5.125713 35 H 4.567327 3.837765 4.079396 5.587898 4.993000 36 H 3.379383 2.987602 5.339377 4.159424 3.834427 37 H 4.550623 4.618770 4.296378 5.510376 5.565372 38 H 4.019972 2.912290 4.911660 5.076965 4.231233 39 H 3.349931 1.084243 6.597690 3.866395 2.150147 40 H 2.152639 3.865559 8.641968 1.083364 3.409746 41 H 3.840968 2.165672 8.912691 3.399011 1.084077 42 H 3.642316 4.776935 7.076969 4.328110 5.335275 43 H 7.565514 8.324496 2.218383 8.906210 9.575590 44 H 5.748815 4.880640 7.944473 6.311234 5.510754 45 H 9.243476 9.539266 2.743507 10.610725 10.878081 46 H 7.329186 6.596443 2.663010 8.586589 7.957598 47 H 11.243771 11.168052 4.655574 12.610180 12.544840 48 H 9.753699 8.807077 4.626348 10.983862 10.135807 21 22 23 24 25 21 C 0.000000 22 C 6.858900 0.000000 23 C 5.029446 8.838364 0.000000 24 C 7.792715 2.538749 9.790581 0.000000 25 C 2.086392 7.652489 5.590148 7.922802 0.000000 26 C 8.851469 3.030382 11.093132 1.402083 9.054746 27 C 7.932875 3.772501 9.743936 1.401797 7.706275 28 C 9.882289 4.412785 12.194787 2.423614 9.871154 29 C 9.065842 4.954894 10.976529 2.423714 8.645811 30 C 9.984433 5.218407 12.147796 2.801384 9.689634 31 C 11.207965 6.623963 13.417135 4.230478 10.762095 32 H 4.929249 4.214138 4.829349 5.685352 6.023688 33 H 3.208718 3.810409 6.127884 4.617441 3.868192 34 H 2.646815 4.573972 5.115601 6.012511 4.133025 35 H 6.381464 4.856454 5.739523 4.877826 6.504311 36 H 6.127301 5.779529 4.326221 6.384543 6.556115 37 H 6.989256 4.637768 5.936939 5.353144 7.576929 38 H 3.679766 5.651074 5.130346 5.594552 3.147516 39 H 4.684805 7.266105 3.374203 7.405886 4.285858 40 H 4.982226 8.499910 2.161475 9.969975 6.270093 41 H 5.760715 9.423302 2.143365 9.828748 5.529072 42 H 1.081261 6.923722 5.118583 8.181049 3.146171 43 H 7.594841 1.080574 9.809187 2.948015 8.457021 44 H 3.131719 8.474564 6.179276 8.489523 1.081295 45 H 9.020122 2.735100 11.339434 2.163380 9.450470 46 H 7.311659 4.032211 8.834477 2.144710 6.978027 47 H 10.745437 5.075566 13.187403 3.407526 10.794268 48 H 9.380050 5.896474 11.127652 3.407679 8.730831 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806682 6.132898 8.072655 7.511245 8.386434 33 H 5.708254 4.907817 6.802916 6.144492 6.995971 34 H 7.046344 6.460910 8.261851 7.767183 8.585696 35 H 6.210603 4.666841 7.148844 5.851367 7.000128 36 H 7.675820 6.348582 8.731778 7.586122 8.698032 37 H 6.506463 5.547111 7.602822 6.796236 7.734574 38 H 6.923519 5.234050 7.772243 6.307280 7.508894 39 H 8.794296 7.001033 9.677530 8.075062 9.362678 40 H 11.139096 10.223027 12.373532 11.552611 12.568873 41 H 11.209040 9.477013 12.140734 10.555270 11.848425 42 H 9.171617 8.483605 10.283685 9.673264 10.517228 43 H 2.924592 4.318397 4.259794 5.319262 5.300343 44 H 9.620313 8.122438 10.324554 8.939426 10.016453 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871947 2.149479 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311743 3.267956 0.000000 34 H 9.946182 2.606809 1.780840 0.000000 35 H 8.241617 3.058889 4.236012 4.729365 0.000000 36 H 9.976003 2.501621 4.708849 4.530436 1.776864 37 H 9.043373 2.479588 4.850443 4.872739 1.774776 38 H 8.674176 4.031669 2.578970 3.457737 3.465979 39 H 10.510399 4.294655 4.522940 4.587784 3.518080 40 H 13.925524 4.492719 6.144089 4.650081 6.463196 41 H 12.992155 5.782406 6.599054 6.127677 5.550939 42 H 11.787563 4.886530 3.596468 2.547342 6.813418 43 H 6.635378 5.148400 4.650936 5.354866 5.913592 44 H 10.991198 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840240 5.913402 7.066143 6.677332 46 H 4.599561 5.560265 4.419359 5.953970 3.807277 47 H 2.671930 8.952785 7.692705 9.102617 8.169174 48 H 2.674016 8.039517 6.635932 8.292934 6.068373 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971421 4.806463 0.000000 39 H 3.124504 4.674997 2.428616 0.000000 40 H 4.971070 6.163838 6.053538 4.949664 0.000000 41 H 4.496165 6.265520 4.783757 2.503055 4.297202 42 H 6.390808 7.161696 4.508390 5.347535 4.611209 43 H 6.816817 5.600655 6.644487 8.326981 9.338629 44 H 7.239406 8.323883 3.672628 4.672839 7.087210 45 H 7.988932 6.719587 7.451162 9.300760 11.178515 46 H 5.513801 4.932282 4.323149 5.981075 9.463477 47 H 9.719161 8.517704 8.802939 10.735892 13.278239 48 H 7.830160 7.208825 6.394316 8.049135 11.893683 41 42 43 44 45 41 H 0.000000 42 H 6.216378 0.000000 43 H 10.468445 7.587729 0.000000 44 H 5.796652 4.162824 9.281027 0.000000 45 H 11.648569 9.217308 2.264994 10.098731 0.000000 46 H 8.456101 7.926639 4.785234 7.369586 4.294130 47 H 13.192789 11.099739 4.712142 11.254579 2.455968 48 H 10.498183 10.077577 6.340730 8.904440 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757835 0.0627615 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8183187341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1450 728. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3301 2878. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000188 -0.000001266 -0.000000859 2 9 0.000000193 -0.000001108 -0.000000165 3 9 0.000000137 0.000000320 -0.000000115 4 8 -0.000000121 0.000000598 0.000000193 5 7 -0.000000044 -0.000000396 0.000000976 6 7 0.000000095 -0.000000010 -0.000000550 7 7 -0.000000308 0.000000189 0.000001492 8 7 -0.000000312 -0.000000391 0.000002178 9 7 -0.000000068 0.000001383 0.000000102 10 6 0.000000146 0.000000018 0.000000041 11 6 0.000000112 -0.000000175 -0.000000707 12 6 0.000000010 -0.000000596 0.000000523 13 6 0.000000156 0.000000092 -0.000000061 14 6 0.000000128 0.000000407 -0.000001199 15 6 0.000000148 -0.000000405 -0.000000629 16 6 -0.000000144 -0.000000521 -0.000000207 17 6 -0.000000202 0.000000675 -0.000000095 18 6 0.000000051 -0.000000370 -0.000000624 19 6 -0.000000016 -0.000000386 -0.000000347 20 6 -0.000000162 0.000000718 0.000000153 21 6 -0.000000083 -0.000000986 0.000001668 22 6 0.000000187 -0.000001083 -0.000000717 23 6 -0.000000005 0.000000241 -0.000000201 24 6 0.000000091 -0.000000015 -0.000000465 25 6 0.000000042 -0.000000255 0.000001887 26 6 0.000000110 -0.000000359 -0.000000520 27 6 -0.000000016 0.000000669 -0.000000216 28 6 0.000000061 0.000000040 -0.000000501 29 6 0.000000045 0.000001010 0.000000050 30 6 0.000000069 0.000000735 -0.000000227 31 6 -0.000000484 0.000000887 0.000000185 32 1 0.000000136 -0.000000628 -0.000000870 33 1 -0.000000051 -0.000000607 0.000000578 34 1 0.000000049 -0.000001110 0.000000373 35 1 0.000000031 0.000000833 -0.000000988 36 1 0.000000068 0.000000584 -0.000001210 37 1 0.000000156 0.000000287 -0.000001674 38 1 -0.000000122 0.000000567 0.000000718 39 1 -0.000000104 0.000001083 0.000000228 40 1 0.000000147 -0.000000827 -0.000000369 41 1 -0.000000104 0.000001246 0.000000170 42 1 -0.000000067 -0.000001350 0.000001404 43 1 0.000000242 -0.000001439 -0.000000769 44 1 -0.000000347 0.000000427 0.000002425 45 1 0.000000154 -0.000000876 -0.000000681 46 1 -0.000000049 0.000000889 -0.000000116 47 1 0.000000039 -0.000000252 -0.000000430 48 1 -0.000000182 0.000001512 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000062 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 66 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00129 0.00247 0.00289 0.00311 0.00541 Eigenvalues --- 0.00662 0.00983 0.01264 0.01457 0.01502 Eigenvalues --- 0.01807 0.01897 0.02002 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02174 0.02177 0.02183 Eigenvalues --- 0.02192 0.02210 0.02213 0.02229 0.02240 Eigenvalues --- 0.02249 0.02269 0.02279 0.02305 0.02445 Eigenvalues --- 0.02465 0.02519 0.02899 0.03469 0.03904 Eigenvalues --- 0.04831 0.04914 0.05514 0.05558 0.05632 Eigenvalues --- 0.05712 0.05862 0.06098 0.06558 0.06639 Eigenvalues --- 0.07412 0.08138 0.08371 0.09245 0.13008 Eigenvalues --- 0.14313 0.15087 0.15462 0.15967 0.15985 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16017 Eigenvalues --- 0.16046 0.16086 0.16226 0.16837 0.17450 Eigenvalues --- 0.18230 0.18980 0.20137 0.21832 0.22087 Eigenvalues --- 0.22521 0.22728 0.23192 0.23832 0.24049 Eigenvalues --- 0.24517 0.24677 0.24828 0.24994 0.25007 Eigenvalues --- 0.25127 0.25602 0.25847 0.26611 0.27036 Eigenvalues --- 0.27700 0.29041 0.29389 0.31062 0.31379 Eigenvalues --- 0.32200 0.33090 0.33771 0.34445 0.34524 Eigenvalues --- 0.34529 0.34564 0.34787 0.35054 0.35279 Eigenvalues --- 0.35401 0.35418 0.35439 0.35506 0.35554 Eigenvalues --- 0.35578 0.35634 0.35832 0.35930 0.36036 Eigenvalues --- 0.36284 0.40931 0.41794 0.42457 0.42770 Eigenvalues --- 0.43136 0.44087 0.44944 0.45663 0.46392 Eigenvalues --- 0.46661 0.46786 0.47557 0.47658 0.47709 Eigenvalues --- 0.48968 0.49319 0.49751 0.51190 0.52362 Eigenvalues --- 0.53449 0.53791 0.55775 0.56898 0.61007 Eigenvalues --- 0.63848 0.66306 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-6.58770056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29093647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 -0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 -0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 -0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 -0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 -0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 -0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 -0.00000 0.00000 -0.00000 -0.00000 2.02963 A30 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15840 -0.00000 0.00000 -0.00000 -0.00000 2.15840 A42 2.13366 -0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 -0.00000 0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09638 A45 2.00019 0.00000 0.00000 0.00000 0.00000 2.00020 A46 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 -0.00000 0.00000 -0.00000 -0.00000 2.11134 A50 2.12265 0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06781 0.00000 0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A53 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92836 A55 2.14378 0.00000 0.00000 0.00000 0.00000 2.14378 A56 2.21103 0.00000 0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A58 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A59 2.25243 -0.00000 0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 -0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 -0.00000 0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 -0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 -0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10017 A71 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 -0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A79 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A80 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A81 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A82 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D2 3.12627 -0.00000 0.00000 -0.00000 -0.00000 3.12627 D3 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13252 -0.00000 0.00000 -0.00001 -0.00001 3.13251 D5 -2.79521 -0.00000 0.00000 0.00001 0.00001 -2.79520 D6 -0.71522 0.00000 0.00000 0.00001 0.00001 -0.71521 D7 1.40802 0.00000 0.00000 0.00001 0.00001 1.40802 D8 3.10170 -0.00000 0.00000 0.00001 0.00001 3.10171 D9 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D10 -0.99481 0.00000 0.00000 0.00000 0.00000 -0.99481 D11 1.08858 0.00000 0.00000 0.00000 0.00000 1.08858 D12 -3.13180 0.00000 0.00000 0.00000 0.00000 -3.13180 D13 2.09518 0.00000 0.00000 0.00001 0.00001 2.09519 D14 -2.10462 0.00000 0.00000 0.00001 0.00001 -2.10461 D15 -0.04182 0.00000 0.00000 0.00001 0.00001 -0.04181 D16 -0.00712 -0.00000 0.00000 0.00000 0.00000 -0.00712 D17 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D18 -3.10138 -0.00000 0.00000 -0.00001 -0.00001 -3.10139 D19 0.04696 0.00000 0.00000 -0.00001 -0.00001 0.04695 D20 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D21 -3.12500 0.00000 0.00000 0.00000 0.00000 -3.12500 D22 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D23 -3.13379 0.00000 0.00000 0.00001 0.00001 -3.13378 D24 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D25 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D26 0.00890 0.00000 0.00000 -0.00000 -0.00000 0.00890 D27 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13886 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-0.00001 -0.00001 1.14322 D48 -3.08486 0.00000 0.00000 -0.00000 -0.00000 -3.08486 D49 0.06345 0.00000 0.00000 -0.00000 -0.00000 0.06345 D50 1.13851 0.00000 0.00000 -0.00000 -0.00000 1.13851 D51 -1.99636 0.00000 0.00000 0.00000 0.00000 -1.99636 D52 -0.97386 -0.00000 0.00000 0.00000 0.00000 -0.97386 D53 2.17445 -0.00000 0.00000 0.00000 0.00000 2.17445 D54 1.12449 0.00000 0.00000 0.00001 0.00001 1.12450 D55 -0.97662 0.00000 0.00000 0.00001 0.00001 -0.97662 D56 -3.06792 0.00000 0.00000 0.00001 0.00001 -3.06792 D57 -1.06613 -0.00000 0.00000 0.00001 0.00001 -1.06613 D58 3.11594 -0.00000 0.00000 0.00001 0.00001 3.11594 D59 1.02464 -0.00000 0.00000 0.00001 0.00001 1.02465 D60 -3.11782 0.00000 0.00000 0.00001 0.00001 -3.11782 D61 1.06425 0.00000 0.00000 0.00001 0.00001 1.06425 D62 -1.02705 0.00000 0.00000 0.00001 0.00001 -1.02705 D63 1.93084 0.00000 0.00000 0.00003 0.00003 1.93087 D64 -1.23523 0.00000 0.00000 0.00003 0.00003 -1.23520 D65 -2.17802 0.00000 0.00000 0.00003 0.00003 -2.17799 D66 0.93909 0.00000 0.00000 0.00003 0.00003 0.93913 D67 -0.10773 0.00000 0.00000 0.00003 0.00003 -0.10770 D68 3.00938 0.00000 0.00000 0.00003 0.00003 3.00941 D69 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D70 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D71 3.13637 0.00000 0.00000 -0.00000 -0.00000 3.13637 D72 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D73 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D74 0.00639 0.00000 0.00000 -0.00000 -0.00000 0.00639 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13901 -0.00000 0.00000 0.00000 0.00000 -3.13901 D78 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D79 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D80 -3.13916 0.00000 0.00000 0.00000 0.00000 -3.13916 D81 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D82 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D83 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00867 -0.00000 0.00000 0.00000 0.00000 -0.00866 D85 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13445 0.00000 0.00000 0.00001 0.00001 -3.13444 D87 3.13822 -0.00000 0.00000 -0.00001 -0.00001 3.13821 D88 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00159 D89 -3.03706 0.00000 0.00000 0.00009 0.00009 -3.03697 D90 0.10533 0.00000 0.00000 0.00009 0.00009 0.10542 D91 0.11031 0.00000 0.00000 0.00010 0.00010 0.11040 D92 -3.03049 0.00000 0.00000 0.00010 0.00010 -3.03040 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D99 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13587 0.00000 0.00000 0.00001 0.00001 -3.13586 D102 0.01416 0.00000 0.00000 0.00001 0.00001 0.01417 D103 0.00494 0.00000 0.00000 0.00001 0.00001 0.00494 D104 -3.12822 0.00000 0.00000 0.00001 0.00001 -3.12821 D105 3.13675 -0.00000 0.00000 -0.00001 -0.00001 3.13674 D106 -0.00284 -0.00000 0.00000 -0.00001 -0.00001 -0.00285 D107 -0.00408 -0.00000 0.00000 -0.00001 -0.00001 -0.00408 D108 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13951 D109 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D111 3.13085 0.00000 0.00000 -0.00001 -0.00001 3.13084 D112 -0.00680 -0.00000 0.00000 -0.00001 -0.00001 -0.00680 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13968 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000506 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-4.329896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722695 2.571856 2 9 0 -3.563207 -1.079019 1.751162 3 9 0 -7.003432 -1.085897 -1.415140 4 8 0 -0.861051 0.261793 -1.267208 5 7 0 -2.107397 2.032402 0.712530 6 7 0 1.542990 -1.031359 0.240432 7 7 0 -1.803188 2.730173 -0.401254 8 7 0 -3.486604 3.731712 0.713644 9 7 0 8.625001 0.979153 -1.666813 10 6 0 -1.548490 -0.219681 -0.143569 11 6 0 -0.888595 -1.574678 0.260130 12 6 0 -1.410688 0.799483 1.010303 13 6 0 -3.027498 -0.455821 -0.472248 14 6 0 -0.801816 -2.523306 -0.936531 15 6 0 0.472852 -1.398010 0.874657 16 6 0 -3.961875 -0.871105 0.476159 17 6 0 -3.506031 -0.266434 -1.770072 18 6 0 2.642424 -0.977856 1.065742 19 6 0 -5.299030 -1.089451 0.191733 20 6 0 -4.839483 -0.473311 -2.106969 21 6 0 -3.113856 2.640312 1.359450 22 6 0 2.393890 -1.320078 2.371692 23 6 0 -5.716090 -0.881632 -1.114374 24 6 0 3.935404 -0.568210 0.499883 25 6 0 -2.659967 3.737378 -0.356203 26 6 0 5.118498 -0.610099 1.251129 27 6 0 3.993873 -0.121182 -0.827438 28 6 0 6.324515 -0.212844 0.699302 29 6 0 5.195554 0.277695 -1.389787 30 6 0 6.370463 0.235343 -0.628185 31 6 0 7.613561 0.645478 -1.201604 32 1 0 -1.537107 -2.017818 1.022850 33 1 0 -0.349842 1.024236 1.148814 34 1 0 -1.820080 0.405601 1.940698 35 1 0 -0.139143 -2.106870 -1.696445 36 1 0 -1.790178 -2.680237 -1.376165 37 1 0 -0.406805 -3.491989 -0.619581 38 1 0 -1.040621 1.219502 -1.328238 39 1 0 -2.795532 0.044799 -2.527639 40 1 0 -5.988121 -1.409978 0.963804 41 1 0 -5.199848 -0.323453 -3.118356 42 1 0 -3.530492 2.262067 2.282743 43 1 0 3.076462 -1.352399 3.208765 44 1 0 -2.679185 4.499897 -1.122620 45 1 0 5.104016 -0.963645 2.277011 46 1 0 3.078074 -0.091405 -1.407320 47 1 0 7.235378 -0.249811 1.287300 48 1 0 5.231949 0.624066 -2.417259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429696 0.000000 3 F 8.734560 4.675538 0.000000 4 O 4.609361 4.267316 6.290230 0.000000 5 N 5.067208 3.588744 6.182388 2.933905 0.000000 6 N 2.560304 5.325207 8.705471 3.118435 4.789033 7 N 5.928333 4.715984 6.529387 2.780360 1.349053 8 N 7.147318 4.921936 6.333179 4.780967 2.188577 9 N 9.349270 12.824627 15.766284 9.521527 11.043323 10 C 3.857290 2.896127 5.667770 1.402482 2.473289 11 C 2.832782 3.102000 6.358983 2.388754 3.834211 12 C 3.665197 2.951437 6.380926 2.403803 1.447121 13 C 5.008018 2.370424 4.134501 2.416696 2.905433 14 C 3.915732 4.115208 6.383984 2.805286 5.017810 15 C 1.748805 4.142437 7.825305 3.020237 4.295543 16 C 5.219491 1.351960 3.588066 3.733349 3.453304 17 C 6.246467 3.614229 3.609614 2.743686 3.661166 18 C 2.536726 6.244189 9.960371 4.387907 5.634466 19 C 6.523756 2.333454 2.342443 4.863129 4.494854 20 C 7.389501 4.108642 2.352991 4.132008 4.657517 21 C 5.947518 3.766800 6.059024 4.199026 1.342021 22 C 1.712040 5.994178 10.134328 5.132110 5.852651 23 C 7.483443 3.589591 1.337697 4.990208 4.985162 24 C 3.977949 7.619435 11.117259 5.178562 6.582085 25 C 7.068164 5.334277 6.576550 4.018174 2.086736 26 C 4.704932 8.708727 12.420812 6.546543 7.712746 27 C 4.969413 8.042145 11.055171 4.889822 6.650934 28 C 6.078748 9.981168 13.522842 7.464905 8.725734 29 C 6.287352 9.403304 12.274986 6.057866 7.799476 30 C 6.764198 10.298866 13.462022 7.259742 8.769324 31 C 8.189403 11.688150 14.720725 8.483547 10.004224 32 H 2.771390 2.348800 6.057473 3.301219 4.101928 33 H 3.280652 3.887444 7.436181 2.584534 2.072617 34 H 3.389983 2.297502 6.352429 3.351281 2.058501 35 H 4.375192 4.966556 6.945501 2.513157 5.177910 36 H 4.787005 3.935441 5.451739 3.087181 5.164517 37 H 3.825611 4.626631 7.066660 3.836227 5.931730 38 H 5.200462 4.596667 6.393554 0.976308 2.442038 39 H 6.453111 4.490037 4.496949 2.319049 3.863003 40 H 6.926574 2.570928 2.606772 5.836015 5.193567 41 H 8.345137 5.192463 2.595223 4.753358 5.457929 42 H 5.849414 3.383269 6.078199 4.871259 2.131552 43 H 2.448006 6.803275 11.093051 6.176080 6.675362 44 H 8.004620 6.337540 7.070061 4.613897 3.127818 45 H 4.437425 8.683927 12.658485 7.045937 7.964194 46 H 4.894123 7.420108 10.130441 3.957409 5.991113 47 H 6.781159 10.840304 14.517091 8.505258 9.634640 48 H 7.110463 9.880840 12.394869 6.211160 8.102159 6 7 8 9 10 6 N 0.000000 7 N 5.075214 0.000000 8 N 6.943169 2.253878 0.000000 9 N 7.604908 10.649641 12.646507 0.000000 10 C 3.219244 2.972022 4.483816 10.356515 0.000000 11 C 2.491625 4.450355 5.925631 10.037115 1.560273 12 C 3.559340 2.423657 3.604913 10.388181 1.545673 13 C 4.661386 3.413874 4.376363 11.801138 1.533380 14 C 3.018156 5.374785 7.004028 10.082927 2.548136 15 C 1.296870 4.883667 6.482073 8.863832 2.551679 16 C 5.512240 4.289404 4.633380 12.901365 2.575430 17 C 5.488156 3.708503 4.706846 12.195249 2.545519 18 C 1.375773 5.972021 7.737506 6.862068 4.427304 19 C 6.842441 5.211724 5.176958 14.199013 3.864645 20 C 6.823319 4.731898 5.241026 13.549750 3.840560 21 C 6.034864 2.196817 1.321802 12.235951 3.590125 22 C 2.312933 6.458269 7.927794 7.773207 4.804141 23 C 7.385944 5.372567 5.440147 14.471855 4.330073 24 C 2.450605 6.680031 8.580281 5.392701 5.532504 25 C 6.384487 1.323087 1.352011 11.690851 4.115690 26 C 3.739415 7.861141 9.653393 4.830701 6.822488 27 C 2.824110 6.474395 8.554372 4.833491 5.585264 28 C 4.872731 8.713904 10.574393 3.508788 7.917998 29 C 4.208617 7.481593 9.577814 3.511395 6.876232 30 C 5.065918 8.548933 10.544519 2.591321 7.946806 31 C 6.460888 9.677897 11.679327 1.162227 9.263429 32 H 3.327504 4.964101 6.078918 10.930900 2.143353 33 H 2.938272 2.724913 4.166423 9.406253 2.157392 34 H 4.033114 3.299797 3.917394 11.065389 2.192923 35 H 2.781688 5.276699 7.148641 9.291644 2.821199 36 H 4.054898 5.497560 6.954010 11.043169 2.762615 37 H 3.255153 6.380663 7.965206 10.132192 3.498290 38 H 3.768574 1.929491 4.057501 9.674536 1.931999 39 H 5.257672 3.566160 4.957502 11.490980 2.703489 40 H 7.575240 6.043004 5.723386 15.038997 4.727938 41 H 7.566271 5.314562 5.836419 13.961741 4.710895 42 H 6.384192 3.225917 2.150315 12.845267 3.996798 43 H 3.356427 7.315095 8.668775 7.745559 5.823347 44 H 7.090802 2.102299 2.147998 11.852275 4.950901 45 H 4.102822 8.278096 9.914094 5.632544 7.118183 46 H 2.440304 5.727146 7.887314 5.655248 4.797772 47 H 5.840379 9.665775 11.451747 3.488294 8.899698 48 H 4.838613 7.615321 9.771038 3.493145 7.201106 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529517 3.898950 3.073062 0.000000 15 C 1.504125 2.897430 3.867081 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835548 4.483662 17 C 3.561488 3.641034 1.396141 3.619536 4.909843 18 C 3.670600 4.426029 5.897961 4.273207 2.218127 19 C 4.437574 4.399697 2.449942 4.853231 5.820328 20 C 4.735576 4.805624 2.440473 4.677089 6.161660 21 C 4.891465 2.532061 3.598418 6.105735 5.422872 22 C 3.911294 4.562975 6.182748 4.754433 2.436714 23 C 5.066979 5.086933 2.796814 5.184284 6.521187 24 C 4.933703 5.541824 7.031335 5.322306 3.580264 25 C 5.633433 3.472644 4.210875 6.556345 6.140177 26 C 6.164224 6.683950 8.327729 6.595175 4.727004 27 C 5.209026 5.782232 7.038309 5.364768 4.114002 28 C 7.353667 7.807362 9.428240 7.668036 5.973050 29 C 6.570417 7.048059 8.306534 6.634719 5.499055 30 C 7.533871 7.971776 9.424632 7.690696 6.301444 31 C 8.907998 9.292649 10.722731 8.996112 7.712096 32 H 1.094844 2.820164 2.626103 2.152985 2.108568 33 H 2.798994 1.093204 3.462405 4.139806 2.572792 34 H 2.759254 1.090128 2.832352 4.230107 3.105961 35 H 2.161733 4.170156 3.545026 1.090882 2.736345 36 H 2.170846 4.236472 2.701120 1.093053 3.439710 37 H 2.163814 4.699046 4.013484 1.093086 2.718692 38 H 3.217681 2.404608 2.736257 3.770818 3.740951 39 H 3.745768 3.873548 2.128159 3.619626 4.933523 40 H 5.150480 5.082988 3.426069 5.634583 6.461598 41 H 5.618419 5.715290 3.426151 5.379813 7.019853 42 H 5.078503 2.872598 3.902550 6.380375 5.604073 43 H 4.946265 5.440437 7.184151 5.796166 3.496988 44 H 6.482181 4.455503 5.010334 7.272174 6.979237 45 H 6.352367 6.866917 8.598711 6.902047 4.858287 46 H 4.551368 5.175671 6.187501 4.603187 3.701597 47 H 8.295136 8.713909 10.414656 8.643534 6.871710 48 H 7.033061 7.476870 8.553811 6.964541 6.129805 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631422 6.808191 0.000000 19 C 1.384398 2.782244 7.990184 0.000000 20 C 2.756989 1.390824 8.142456 2.423808 0.000000 21 C 3.718788 4.289158 6.805304 4.477686 4.968752 22 C 6.647583 7.285152 1.372732 7.999152 8.549685 23 C 2.367948 2.385952 8.638687 1.386738 1.385789 24 C 7.903121 7.785803 1.469627 9.254265 9.154416 25 C 4.860649 4.329591 7.236761 5.528396 5.054243 26 C 9.117119 9.144849 2.510091 10.482223 10.509849 27 C 8.096646 7.560306 2.478797 9.398634 8.932490 28 C 10.309845 10.136090 3.778533 11.667599 11.514245 29 C 9.415944 8.726871 3.758258 10.700775 10.088623 30 C 10.449928 9.954940 4.270775 11.773038 11.329249 31 C 11.794305 11.171395 5.699848 13.102915 12.535936 32 H 2.737393 3.839847 4.307185 3.962914 4.804889 33 H 4.134194 4.488569 3.601240 5.466090 5.744532 34 H 2.891736 4.130845 4.753257 4.170989 5.125709 35 H 4.567340 3.837780 4.079395 5.587915 4.993019 36 H 3.379397 2.987601 5.339379 4.159441 3.834431 37 H 4.550626 4.618770 4.296390 5.510380 5.565373 38 H 4.019976 2.912296 4.911654 5.076970 4.231239 39 H 3.349931 1.084243 6.597695 3.866395 2.150148 40 H 2.152639 3.865558 8.641957 1.083364 3.409746 41 H 3.840968 2.165672 8.912695 3.399011 1.084077 42 H 3.642335 4.776947 7.076941 4.328131 5.335290 43 H 7.565511 8.324503 2.218382 8.906205 9.575594 44 H 5.748830 4.880653 7.944447 6.311253 5.510773 45 H 9.243485 9.539282 2.743504 10.610730 10.878092 46 H 7.329141 6.596413 2.663010 8.586556 7.957579 47 H 11.243772 11.168064 4.655573 12.610180 12.544851 48 H 9.753656 8.807050 4.626348 10.983829 10.135791 21 22 23 24 25 21 C 0.000000 22 C 6.858906 0.000000 23 C 5.029465 8.838363 0.000000 24 C 7.792659 2.538748 9.790577 0.000000 25 C 2.086392 7.652499 5.590167 7.922745 0.000000 26 C 8.851472 3.030383 11.093134 1.402083 9.054755 27 C 7.932726 3.772497 9.743921 1.401797 7.706110 28 C 9.882264 4.412785 12.194788 2.423614 9.871132 29 C 9.065680 4.954890 10.976514 2.423714 8.645629 30 C 9.984332 5.218404 12.147789 2.801383 9.689524 31 C 11.207847 6.623958 13.417126 4.230477 10.761967 32 H 4.929261 4.214137 4.829342 5.685353 6.023693 33 H 3.208714 3.810420 6.127885 4.617394 3.868190 34 H 2.646816 4.573977 5.115597 6.012475 4.133025 35 H 6.381469 4.856443 5.739542 4.877835 6.504309 36 H 6.127312 5.779523 4.326233 6.384552 6.556114 37 H 6.989263 4.637758 5.936943 5.353173 7.576929 38 H 3.679765 5.651090 5.130352 5.594530 3.147512 39 H 4.684813 7.266116 3.374203 7.405888 4.285866 40 H 4.982247 8.499902 2.161475 9.969962 6.270112 41 H 5.760730 9.423308 2.143364 9.828753 5.529090 42 H 1.081261 6.923726 5.118602 8.180994 3.146171 43 H 7.594850 1.080574 9.809185 2.948012 8.457035 44 H 3.131719 8.474575 6.179297 8.489465 1.081295 45 H 9.020192 2.735104 11.339441 2.163379 9.450549 46 H 7.311450 4.032205 8.834455 2.144710 6.977789 47 H 10.745448 5.075567 13.187409 3.407525 10.794287 48 H 9.379832 5.896468 11.127632 3.407679 8.730578 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717218 3.718858 2.451897 2.453046 1.429095 32 H 6.806678 6.132906 8.072652 7.511253 8.386437 33 H 5.708262 4.907689 6.802901 6.144366 6.995897 34 H 7.046348 6.460815 8.261838 7.767085 8.585636 35 H 6.210580 4.666900 7.148833 5.851426 7.000151 36 H 7.675803 6.348631 8.731772 7.586172 8.698054 37 H 6.506444 5.547207 7.602822 6.796334 7.734626 38 H 6.923534 5.233963 7.772243 6.307192 7.508849 39 H 8.794308 7.001019 9.677540 8.075048 9.362676 40 H 11.139091 10.223001 12.373523 11.552585 12.568854 41 H 11.209051 9.477010 12.140744 10.555269 11.848430 42 H 9.171619 8.483465 10.283658 9.673111 10.517130 43 H 2.924596 4.318388 4.259793 5.319252 5.300336 44 H 9.620323 8.122267 10.324531 8.939233 10.016338 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786525 0.000000 33 H 8.311661 3.267959 0.000000 34 H 9.946114 2.606814 1.780840 0.000000 35 H 8.241645 3.058889 4.236002 4.729363 0.000000 36 H 9.976030 2.501623 4.708843 4.530439 1.776864 37 H 9.043431 2.479585 4.850438 4.872739 1.774777 38 H 8.674123 4.031669 2.578971 3.457736 3.465976 39 H 10.510395 4.294648 4.522942 4.587780 3.518091 40 H 13.925503 4.492714 6.144088 4.650077 6.463213 41 H 12.992160 5.782398 6.599057 6.127673 5.550958 42 H 11.787449 4.886546 3.596465 2.547345 6.813427 43 H 6.635370 5.148400 4.650951 5.354875 5.913580 44 H 10.991061 6.956148 4.760827 5.185097 7.101440 45 H 4.581250 6.840228 5.913465 7.066191 6.677278 46 H 4.599561 5.560278 4.419172 5.953836 3.807385 47 H 2.671929 8.952780 7.692719 9.102627 8.169147 48 H 2.674015 8.039529 6.635767 8.292806 6.068461 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971410 4.806460 0.000000 39 H 3.124493 4.674995 2.428621 0.000000 40 H 4.971089 6.163843 6.053542 4.949664 0.000000 41 H 4.496165 6.265521 4.783764 2.503056 4.297201 42 H 6.390827 7.161708 4.508390 5.347543 4.611231 43 H 6.816811 5.600644 6.644505 8.326993 9.338620 44 H 7.239402 8.323881 3.672623 4.672848 7.087231 45 H 7.988886 6.719517 7.451209 9.300779 11.178516 46 H 5.513883 4.932432 4.323006 5.981047 9.463443 47 H 9.719140 8.517679 8.802958 10.735908 13.278236 48 H 7.830235 7.208960 6.394188 8.049111 11.893649 41 42 43 44 45 41 H 0.000000 42 H 6.216392 0.000000 43 H 10.468452 7.587735 0.000000 44 H 5.796672 4.162824 9.281042 0.000000 45 H 11.648581 9.217374 2.265010 10.098812 0.000000 46 H 8.456091 7.926446 4.785222 7.369338 4.294129 47 H 13.192803 11.099747 4.712145 11.254599 2.455970 48 H 10.498176 10.077373 6.340717 8.904167 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757823 0.0627621 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8192470736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000003 0.000001 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1621 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2402 723. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 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 0.000000381 -0.000001280 -0.000000929 2 9 0.000000044 -0.000001045 -0.000000558 3 9 -0.000000376 0.000000246 -0.000000288 4 8 0.000000096 0.000000440 0.000000406 5 7 -0.000000287 -0.000000489 0.000001746 6 7 -0.000000075 -0.000000000 -0.000000533 7 7 -0.000000117 -0.000000088 0.000001474 8 7 0.000000102 -0.000001156 0.000002035 9 7 -0.000000346 0.000001207 0.000000221 10 6 -0.000000457 -0.000000177 -0.000000087 11 6 0.000000104 -0.000000198 -0.000000781 12 6 0.000000055 -0.000000748 0.000000493 13 6 -0.000000281 -0.000000034 -0.000000016 14 6 -0.000000001 0.000000488 -0.000001086 15 6 0.000000006 -0.000000442 -0.000000643 16 6 0.000000565 -0.000000306 -0.000000377 17 6 0.000000293 0.000000673 0.000000576 18 6 0.000000326 -0.000000519 -0.000000391 19 6 0.000000176 -0.000000468 -0.000000050 20 6 0.000000124 0.000000887 -0.000000258 21 6 -0.000000149 -0.000000556 0.000001086 22 6 0.000000033 -0.000000945 -0.000000765 23 6 0.000000015 0.000000149 0.000000193 24 6 -0.000000018 -0.000000063 -0.000000348 25 6 -0.000000637 0.000000651 0.000002220 26 6 0.000000150 -0.000000274 -0.000000508 27 6 -0.000000001 0.000000619 -0.000000191 28 6 -0.000000020 0.000000071 -0.000000443 29 6 -0.000000076 0.000000976 -0.000000164 30 6 -0.000000219 0.000000562 0.000000067 31 6 0.000000389 0.000001248 -0.000000218 32 1 0.000000266 -0.000000556 -0.000000922 33 1 0.000000112 -0.000000605 0.000000565 34 1 0.000000082 -0.000000983 0.000000275 35 1 0.000000036 0.000000809 -0.000001024 36 1 0.000000117 0.000000544 -0.000001230 37 1 0.000000208 0.000000226 -0.000001715 38 1 -0.000000257 0.000000718 0.000000660 39 1 -0.000000221 0.000001119 0.000000111 40 1 0.000000074 -0.000000843 -0.000000381 41 1 -0.000000180 0.000001267 0.000000040 42 1 0.000000128 -0.000001344 0.000001219 43 1 0.000000203 -0.000001443 -0.000000757 44 1 -0.000000296 0.000000385 0.000002423 45 1 0.000000166 -0.000000831 -0.000000613 46 1 -0.000000149 0.000000850 -0.000000220 47 1 0.000000058 -0.000000223 -0.000000393 48 1 -0.000000145 0.000001480 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000112 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 DE= 3.18D-11 DEPred=-4.33D-11 R=-7.35D-01 Trust test=-7.35D-01 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00139 0.00208 0.00300 0.00329 0.00534 Eigenvalues --- 0.00648 0.00987 0.01266 0.01430 0.01501 Eigenvalues --- 0.01802 0.01895 0.02012 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02170 0.02176 0.02183 Eigenvalues --- 0.02193 0.02210 0.02213 0.02237 0.02242 Eigenvalues --- 0.02250 0.02270 0.02280 0.02305 0.02446 Eigenvalues --- 0.02460 0.02518 0.02901 0.03506 0.03926 Eigenvalues --- 0.04882 0.04913 0.05533 0.05575 0.05637 Eigenvalues --- 0.05712 0.05845 0.06122 0.06568 0.06636 Eigenvalues --- 0.07339 0.08249 0.08376 0.09258 0.12942 Eigenvalues --- 0.14461 0.14903 0.15317 0.15968 0.15988 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16017 Eigenvalues --- 0.16043 0.16088 0.16220 0.16853 0.17452 Eigenvalues --- 0.18068 0.19036 0.19980 0.21720 0.22086 Eigenvalues --- 0.22511 0.22740 0.23236 0.23846 0.24082 Eigenvalues --- 0.24451 0.24683 0.24816 0.24988 0.25014 Eigenvalues --- 0.25147 0.25614 0.25850 0.26605 0.27156 Eigenvalues --- 0.27694 0.29076 0.29379 0.31002 0.31488 Eigenvalues --- 0.32182 0.33065 0.33862 0.34456 0.34524 Eigenvalues --- 0.34529 0.34573 0.34787 0.35105 0.35261 Eigenvalues --- 0.35403 0.35420 0.35432 0.35534 0.35561 Eigenvalues --- 0.35585 0.35638 0.35819 0.35929 0.36035 Eigenvalues --- 0.36278 0.41182 0.41794 0.42364 0.42487 Eigenvalues --- 0.42980 0.44112 0.45098 0.45662 0.46367 Eigenvalues --- 0.46751 0.46979 0.47595 0.47659 0.47762 Eigenvalues --- 0.48962 0.49448 0.49791 0.51233 0.52727 Eigenvalues --- 0.53600 0.54172 0.56063 0.56903 0.60978 Eigenvalues --- 0.63810 0.66223 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.55027930D-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: 0.41434 0.58566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 -0.00000 0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 -0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 -0.00000 0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 -0.00000 0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 -0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 -0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 -0.00000 0.00000 2.61613 R30 2.62828 0.00000 -0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 -0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 -0.00000 0.00000 -0.00000 2.62056 R35 2.04726 0.00000 -0.00000 0.00000 0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 -0.00000 0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 -0.00000 0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 -0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04996 R49 2.64713 0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 -0.00000 0.00000 2.70060 A1 1.56214 0.00000 -0.00000 0.00000 0.00000 1.56214 A2 1.87202 -0.00000 -0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A4 1.91007 -0.00000 -0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 -0.00000 -0.00000 0.00000 -0.00000 2.27549 A6 1.95741 0.00000 0.00000 -0.00000 0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 0.00000 -0.00000 0.00000 -0.00000 1.87352 A10 1.90502 0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 -0.00000 0.00000 1.93255 A12 1.91959 -0.00000 0.00000 -0.00000 0.00000 1.91959 A13 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96766 -0.00000 -0.00000 0.00000 -0.00000 1.96766 A17 1.85587 -0.00000 -0.00000 0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 -0.00000 0.00000 1.90458 A20 1.87451 0.00000 -0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 0.00000 -0.00000 0.00000 -0.00000 1.94468 A22 1.89453 -0.00000 0.00000 0.00000 0.00000 1.89453 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 -0.00000 -0.00000 -0.00000 1.89300 A25 1.94487 -0.00000 0.00000 0.00000 0.00000 1.94487 A26 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14875 -0.00000 -0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A31 1.93095 0.00000 0.00000 -0.00000 0.00000 1.93095 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 -0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 -0.00000 0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 -0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 -0.00000 -0.00000 0.00000 -0.00000 1.98245 A37 2.11061 0.00000 0.00000 -0.00000 0.00000 2.11061 A38 2.18989 0.00000 0.00000 0.00000 0.00000 2.18989 A39 2.08238 -0.00000 -0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 A41 2.15840 0.00000 0.00000 0.00000 0.00000 2.15840 A42 2.13366 0.00000 -0.00000 0.00000 -0.00000 2.13366 A43 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A44 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A45 2.00020 -0.00000 -0.00000 -0.00000 -0.00000 2.00019 A46 2.07481 -0.00000 -0.00000 -0.00000 -0.00000 2.07481 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.04919 -0.00000 -0.00000 -0.00000 -0.00000 2.04919 A49 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A50 2.12265 -0.00000 0.00000 -0.00000 0.00000 2.12265 A51 2.06781 -0.00000 0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 0.00000 -0.00000 -0.00000 -0.00000 2.12249 A53 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A54 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.700547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741946 -1.722674 2.571853 2 9 0 -3.563209 -1.079033 1.751151 3 9 0 -7.003425 -1.085898 -1.415161 4 8 0 -0.861050 0.261819 -1.267197 5 7 0 -2.107416 2.032400 0.712556 6 7 0 1.542997 -1.031354 0.240427 7 7 0 -1.803214 2.730185 -0.401221 8 7 0 -3.486643 3.731694 0.713684 9 7 0 8.625022 0.979093 -1.666832 10 6 0 -1.548491 -0.219670 -0.143565 11 6 0 -0.888590 -1.574669 0.260122 12 6 0 -1.410697 0.799484 1.010317 13 6 0 -3.027496 -0.455814 -0.472251 14 6 0 -0.801808 -2.523285 -0.936546 15 6 0 0.472856 -1.398000 0.874651 16 6 0 -3.961874 -0.871110 0.476149 17 6 0 -3.506026 -0.266417 -1.770075 18 6 0 2.642428 -0.977846 1.065739 19 6 0 -5.299028 -1.089459 0.191718 20 6 0 -4.839476 -0.473296 -2.106978 21 6 0 -3.113883 2.640292 1.359480 22 6 0 2.393890 -1.320059 2.371691 23 6 0 -5.716084 -0.881631 -1.114389 24 6 0 3.935411 -0.568209 0.499880 25 6 0 -2.660003 3.737380 -0.356161 26 6 0 5.118493 -0.610033 1.251148 27 6 0 3.993896 -0.121259 -0.827467 28 6 0 6.324513 -0.212792 0.699317 29 6 0 5.195580 0.277603 -1.389820 30 6 0 6.370477 0.235314 -0.628196 31 6 0 7.613579 0.645432 -1.201619 32 1 0 -1.537100 -2.017817 1.022839 33 1 0 -0.349852 1.024243 1.148830 34 1 0 -1.820085 0.405590 1.940709 35 1 0 -0.139138 -2.106840 -1.696458 36 1 0 -1.790170 -2.680219 -1.376180 37 1 0 -0.406790 -3.491969 -0.619605 38 1 0 -1.040630 1.219526 -1.328221 39 1 0 -2.795527 0.044826 -2.527637 40 1 0 -5.988119 -1.409996 0.963784 41 1 0 -5.199838 -0.323432 -3.118364 42 1 0 -3.530515 2.262033 2.282769 43 1 0 3.076459 -1.352381 3.208766 44 1 0 -2.679230 4.499906 -1.122571 45 1 0 5.104000 -0.963512 2.277054 46 1 0 3.078106 -0.091531 -1.407366 47 1 0 7.235366 -0.249709 1.287334 48 1 0 5.231986 0.623912 -2.417313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429694 0.000000 3 F 8.734560 4.675539 0.000000 4 O 4.609351 4.267314 6.290230 0.000000 5 N 5.067191 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325214 8.705473 3.118439 4.789050 7 N 5.928318 4.715976 6.529376 2.780363 1.349053 8 N 7.147299 4.921920 6.333161 4.780968 2.188577 9 N 9.349272 12.824643 15.766289 9.521541 11.043376 10 C 3.857281 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665180 2.951435 6.380926 2.403802 1.447121 13 C 5.008013 2.370424 4.134501 2.416696 2.905430 14 C 3.915740 4.115206 6.383981 2.805288 5.017810 15 C 1.748805 4.142440 7.825306 3.020234 4.295546 16 C 5.219488 1.351960 3.588066 3.733348 3.453298 17 C 6.246462 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244195 9.960372 4.387906 5.634477 19 C 6.523754 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657514 21 C 5.947499 3.766786 6.059014 4.199026 1.342021 22 C 1.712040 5.994180 10.134328 5.132102 5.852645 23 C 7.483441 3.589591 1.337698 4.990208 4.985157 24 C 3.977949 7.619444 11.117262 5.178566 6.582108 25 C 7.068148 5.334265 6.576534 4.018177 2.086736 26 C 4.704933 8.708726 12.420811 6.546535 7.712735 27 C 4.969415 8.042167 11.055179 4.889848 6.651009 28 C 6.078748 9.981171 13.522842 7.464901 8.725736 29 C 6.287354 9.403326 12.274994 6.057892 7.799554 30 C 6.764199 10.298880 13.462026 7.259752 8.769367 31 C 8.189405 11.688166 14.720730 8.483560 10.004273 32 H 2.771391 2.348802 6.057476 3.301219 4.101925 33 H 3.280636 3.887445 7.436180 2.584531 2.072618 34 H 3.389964 2.297503 6.352433 3.351280 2.058501 35 H 4.375200 4.966554 6.945494 2.513159 5.177912 36 H 4.787011 3.935438 5.451735 3.087187 5.164517 37 H 3.825625 4.626632 7.066659 3.836228 5.931731 38 H 5.200451 4.596663 6.393548 0.976308 2.442041 39 H 6.453106 4.490037 4.496949 2.319051 3.863004 40 H 6.926574 2.570928 2.606772 5.836015 5.193560 41 H 8.345133 5.192463 2.595223 4.753359 5.457927 42 H 5.849392 3.383254 6.078193 4.871259 2.131552 43 H 2.448005 6.803276 11.093051 6.176072 6.675355 44 H 8.004605 6.337527 7.070041 4.613900 3.127819 45 H 4.437426 8.683918 12.658482 7.045918 7.964148 46 H 4.894125 7.420139 10.130453 3.957455 5.991226 47 H 6.781159 10.840301 14.517088 8.505248 9.634622 48 H 7.110465 9.880870 12.394880 6.211197 8.102268 6 7 8 9 10 6 N 0.000000 7 N 5.075235 0.000000 8 N 6.943188 2.253878 0.000000 9 N 7.604907 10.649704 12.646584 0.000000 10 C 3.219251 2.972022 4.483814 10.356531 0.000000 11 C 2.491625 4.450357 5.925629 10.037114 1.560273 12 C 3.559354 2.423658 3.604913 10.388216 1.545674 13 C 4.661390 3.413869 4.376355 11.801150 1.533380 14 C 3.018150 5.374787 7.004025 10.082910 2.548136 15 C 1.296870 4.883672 6.482075 8.863832 2.551679 16 C 5.512245 4.289395 4.633365 12.901378 2.575429 17 C 5.488158 3.708498 4.706838 12.195256 2.545518 18 C 1.375774 5.972035 7.737520 6.862068 4.427307 19 C 6.842444 5.211714 5.176939 14.199023 3.864644 20 C 6.823320 4.731890 5.241015 13.549755 3.840560 21 C 6.034881 2.196816 1.321802 12.236014 3.590123 22 C 2.312933 6.458265 7.927790 7.773209 4.804137 23 C 7.385946 5.372558 5.440131 14.471862 4.330072 24 C 2.450605 6.680060 8.580312 5.392702 5.532511 25 C 6.384508 1.323087 1.352011 11.690928 4.115690 26 C 3.739417 7.861132 9.653384 4.830702 6.822483 27 C 2.824106 6.474481 8.554464 4.833491 5.585289 28 C 4.872732 8.713910 10.574400 3.508789 7.917997 29 C 4.208615 7.481684 9.577915 3.511395 6.876258 30 C 5.065918 8.548983 10.544578 2.591321 7.946819 31 C 6.460888 9.677955 11.679397 1.162226 9.263444 32 H 3.327503 4.964100 6.078912 10.930898 2.143353 33 H 2.938290 2.724914 4.166425 9.406293 2.157392 34 H 4.033124 3.299797 3.917393 11.065420 2.192923 35 H 2.781685 5.276704 7.148640 9.291629 2.821199 36 H 4.054895 5.497562 6.954004 11.043154 2.762616 37 H 3.255142 6.380665 7.965203 10.132162 3.498290 38 H 3.768586 1.929495 4.057504 9.674569 1.931998 39 H 5.257673 3.566158 4.957499 11.490986 2.703490 40 H 7.575244 6.042993 5.723365 15.039008 4.727938 41 H 7.566270 5.314555 5.836409 13.961743 4.710895 42 H 6.384206 3.225917 2.150315 12.845325 3.996795 43 H 3.356427 7.315091 8.668769 7.745565 5.823343 44 H 7.090824 2.102299 2.147998 11.852360 4.950901 45 H 4.102828 8.278052 9.914042 5.632543 7.118169 46 H 2.440297 5.727276 7.887447 5.655248 4.797813 47 H 5.840381 9.665759 11.451729 3.488294 8.899692 48 H 4.838609 7.615448 9.771179 3.493145 7.201141 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073060 0.000000 15 C 1.504125 2.897431 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835546 4.483664 17 C 3.561487 3.641034 1.396141 3.619533 4.909842 18 C 3.670600 4.426036 5.897963 4.273206 2.218127 19 C 4.437574 4.399696 2.449942 4.853228 5.820329 20 C 4.735576 4.805624 2.440473 4.677086 6.161660 21 C 4.891463 2.532061 3.598412 6.105732 5.422873 22 C 3.911294 4.562968 6.182746 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184281 6.521188 24 C 4.933704 5.541841 7.031340 5.322300 3.580265 25 C 5.633433 3.472645 4.210867 6.556345 6.140181 26 C 6.164228 6.683940 8.327726 6.595188 4.727006 27 C 5.209023 5.782287 7.038327 5.364737 4.114000 28 C 7.353669 7.807361 9.428239 7.668042 5.973052 29 C 6.570414 7.048114 8.306552 6.634688 5.499054 30 C 7.533870 7.971805 9.424641 7.690684 6.301444 31 C 8.907997 9.292682 10.722741 8.996097 7.712097 32 H 1.094844 2.820163 2.626105 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139809 2.572796 34 H 2.759254 1.090128 2.832355 4.230107 3.105961 35 H 2.161734 4.170158 3.545022 1.090882 2.736347 36 H 2.170846 4.236473 2.701119 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718692 38 H 3.217681 2.404609 2.736253 3.770820 3.740952 39 H 3.745767 3.873550 2.128160 3.619625 4.933522 40 H 5.150481 5.082987 3.426069 5.634580 6.461600 41 H 5.618418 5.715290 3.426151 5.379810 7.019852 42 H 5.078499 2.872597 3.902545 6.380369 5.604071 43 H 4.946264 5.440429 7.184148 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272175 6.979242 45 H 6.352374 6.866880 8.598701 6.902078 4.858293 46 H 4.551362 5.175756 6.187529 4.603133 3.701593 47 H 8.295140 8.713894 10.414650 8.643550 6.871712 48 H 7.033056 7.476946 8.553837 6.964495 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631426 6.808191 0.000000 19 C 1.384398 2.782244 7.990187 0.000000 20 C 2.756989 1.390824 8.142456 2.423808 0.000000 21 C 3.718777 4.289154 6.805316 4.477674 4.968746 22 C 6.647583 7.285149 1.372732 7.999152 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903127 7.785805 1.469627 9.254270 9.154417 25 C 4.860636 4.329584 7.236777 5.528380 5.054231 26 C 9.117118 9.144845 2.510091 10.482222 10.509845 27 C 8.096664 7.560318 2.478797 9.398648 8.932499 28 C 10.309846 10.136087 3.778534 11.667600 11.514243 29 C 9.415962 8.726883 3.758258 10.700790 10.088632 30 C 10.449939 9.954945 4.270775 11.773046 11.329252 31 C 11.794317 11.171402 5.699849 13.102925 12.535940 32 H 2.737395 3.839849 4.307184 3.962917 4.804892 33 H 4.134194 4.488568 3.601251 5.466090 5.744531 34 H 2.891739 4.130848 4.753262 4.170993 5.125713 35 H 4.567336 3.837774 4.079396 5.587910 4.993012 36 H 3.379394 2.987600 5.339379 4.159436 3.834428 37 H 4.550626 4.618769 4.296386 5.510380 5.565372 38 H 4.019972 2.912291 4.911660 5.076965 4.231234 39 H 3.349931 1.084243 6.597694 3.866395 2.150147 40 H 2.152639 3.865558 8.641961 1.083364 3.409746 41 H 3.840968 2.165672 8.912694 3.399011 1.084077 42 H 3.642325 4.776945 7.076950 4.328121 5.335287 43 H 7.565510 8.324499 2.218383 8.906205 9.575591 44 H 5.748816 4.880644 7.944464 6.311235 5.510758 45 H 9.243476 9.539273 2.743506 10.610724 10.878086 46 H 7.329167 6.596433 2.663010 8.586576 7.957594 47 H 11.243769 11.168058 4.655573 12.610177 12.544845 48 H 9.753680 8.807069 4.626348 10.983849 10.135804 21 22 23 24 25 21 C 0.000000 22 C 6.858900 0.000000 23 C 5.029455 8.838362 0.000000 24 C 7.792685 2.538749 9.790580 0.000000 25 C 2.086392 7.652496 5.590152 7.922777 0.000000 26 C 8.851461 3.030382 11.093133 1.402083 9.054747 27 C 7.932807 3.772500 9.743931 1.401797 7.706205 28 C 9.882268 4.412785 12.194788 2.423614 9.871141 29 C 9.065767 4.954893 10.976524 2.423714 8.645733 30 C 9.984381 5.218406 12.147794 2.801384 9.689584 31 C 11.207905 6.623961 13.417132 4.230478 10.762036 32 H 4.929254 4.214137 4.829345 5.685352 6.023690 33 H 3.208716 3.810415 6.127884 4.617414 3.868192 34 H 2.646815 4.573969 5.115601 6.012488 4.133025 35 H 6.381468 4.856449 5.739536 4.877831 6.504311 36 H 6.127307 5.779527 4.326229 6.384548 6.556113 37 H 6.989260 4.637764 5.936942 5.353161 7.576929 38 H 3.679767 5.651085 5.130346 5.594545 3.147516 39 H 4.684813 7.266111 3.374203 7.405889 4.285864 40 H 4.982232 8.499904 2.161475 9.969968 6.270094 41 H 5.760725 9.423305 2.143365 9.828752 5.529079 42 H 1.081261 6.923718 5.118595 8.181016 3.146171 43 H 7.594843 1.080574 9.809184 2.948014 8.457031 44 H 3.131719 8.474573 6.179279 8.489500 1.081295 45 H 9.020141 2.735101 11.339436 2.163380 9.450500 46 H 7.311567 4.032209 8.834470 2.144710 6.977928 47 H 10.745430 5.075566 13.187405 3.407525 10.794271 48 H 9.379952 5.896472 11.127646 3.407679 8.730723 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717218 3.718858 2.451897 2.453047 1.429095 32 H 6.806681 6.132902 8.072654 7.511249 8.386435 33 H 5.708250 4.907756 6.802901 6.144430 6.995931 34 H 7.046336 6.460863 8.261835 7.767133 8.585661 35 H 6.210596 4.666867 7.148842 5.851394 7.000140 36 H 7.675815 6.348604 8.731778 7.586144 8.698043 37 H 6.506460 5.547155 7.602828 6.796282 7.734602 38 H 6.923527 5.234015 7.772244 6.307244 7.508876 39 H 8.794303 7.001030 9.677537 8.075060 9.362680 40 H 11.139091 10.223015 12.373526 11.552600 12.568864 41 H 11.209047 9.477016 12.140741 10.555274 11.848431 42 H 9.171606 8.483538 10.283660 9.673190 10.517174 43 H 2.924593 4.318394 4.259794 5.319259 5.300340 44 H 9.620317 8.122368 10.324542 8.939345 10.016403 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406915 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311698 3.267960 0.000000 34 H 9.946143 2.606812 1.780840 0.000000 35 H 8.241631 3.058889 4.236006 4.729363 0.000000 36 H 9.976016 2.501622 4.708846 4.530438 1.776864 37 H 9.043403 2.479586 4.850441 4.872738 1.774776 38 H 8.674154 4.031669 2.578970 3.457737 3.465978 39 H 10.510401 4.294650 4.522941 4.587784 3.518086 40 H 13.925514 4.492716 6.144088 4.650080 6.463208 41 H 12.992161 5.782400 6.599056 6.127677 5.550950 42 H 11.787502 4.886537 3.596466 2.547343 6.813424 43 H 6.635375 5.148399 4.650945 5.354865 5.913586 44 H 10.991138 6.956145 4.760829 5.185097 7.101444 45 H 4.581250 6.840236 5.913422 7.066153 6.677311 46 H 4.599561 5.560270 4.419274 5.953907 3.807323 47 H 2.671929 8.952783 7.692702 9.102610 8.169165 48 H 2.674015 8.039522 6.635854 8.292873 6.068412 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971413 4.806462 0.000000 39 H 3.124495 4.674994 2.428617 0.000000 40 H 4.971084 6.163843 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390819 7.161702 4.508392 5.347544 4.611219 43 H 6.816815 5.600651 6.644500 8.326988 9.338621 44 H 7.239401 8.323882 3.672627 4.672844 7.087211 45 H 7.988915 6.719563 7.451184 9.300770 11.178512 46 H 5.513836 4.932347 4.323092 5.981067 9.463463 47 H 9.719155 8.517700 8.802948 10.735901 13.278234 48 H 7.830192 7.208886 6.394263 8.049129 11.893669 41 42 43 44 45 41 H 0.000000 42 H 6.216390 0.000000 43 H 10.468448 7.587725 0.000000 44 H 5.796658 4.162824 9.281039 0.000000 45 H 11.648575 9.217322 2.265000 10.098764 0.000000 46 H 8.456101 7.926553 4.785229 7.369485 4.294129 47 H 13.192797 11.099727 4.712143 11.254585 2.455969 48 H 10.498185 10.077482 6.340725 8.904326 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188693349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2316 1850. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2860 1668. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000243 -0.000001240 -0.000000852 2 9 0.000000139 -0.000001094 -0.000000323 3 9 0.000000040 0.000000304 -0.000000160 4 8 -0.000000040 0.000000578 0.000000240 5 7 0.000000125 -0.000000564 0.000001012 6 7 0.000000029 -0.000000035 -0.000000522 7 7 -0.000000289 0.000000158 0.000001587 8 7 -0.000000138 -0.000000448 0.000001942 9 7 -0.000000157 0.000001327 0.000000136 10 6 0.000000019 0.000000014 -0.000000040 11 6 0.000000162 -0.000000226 -0.000000689 12 6 -0.000000004 -0.000000588 0.000000539 13 6 0.000000072 0.000000038 0.000000054 14 6 0.000000080 0.000000432 -0.000001121 15 6 0.000000071 -0.000000433 -0.000000702 16 6 0.000000043 -0.000000494 -0.000000140 17 6 -0.000000160 0.000000689 -0.000000040 18 6 0.000000209 -0.000000377 -0.000000487 19 6 0.000000029 -0.000000411 -0.000000301 20 6 -0.000000080 0.000000766 0.000000048 21 6 -0.000000194 -0.000000834 0.000001522 22 6 0.000000148 -0.000001045 -0.000000807 23 6 -0.000000018 0.000000215 -0.000000105 24 6 0.000000001 -0.000000040 -0.000000440 25 6 -0.000000253 -0.000000028 0.000002077 26 6 0.000000054 -0.000000346 -0.000000508 27 6 -0.000000026 0.000000640 -0.000000166 28 6 0.000000045 -0.000000018 -0.000000331 29 6 -0.000000192 0.000001001 -0.000000091 30 6 -0.000000115 0.000000644 -0.000000076 31 6 0.000000068 0.000001089 -0.000000064 32 1 0.000000142 -0.000000592 -0.000000889 33 1 -0.000000004 -0.000000625 0.000000566 34 1 0.000000043 -0.000001078 0.000000374 35 1 0.000000047 0.000000843 -0.000001027 36 1 0.000000069 0.000000567 -0.000001222 37 1 0.000000177 0.000000276 -0.000001690 38 1 -0.000000169 0.000000587 0.000000713 39 1 -0.000000122 0.000001103 0.000000189 40 1 0.000000127 -0.000000831 -0.000000369 41 1 -0.000000116 0.000001250 0.000000155 42 1 -0.000000054 -0.000001411 0.000001447 43 1 0.000000223 -0.000001442 -0.000000771 44 1 -0.000000324 0.000000373 0.000002468 45 1 0.000000170 -0.000000871 -0.000000673 46 1 -0.000000065 0.000000895 -0.000000143 47 1 0.000000090 -0.000000251 -0.000000417 48 1 -0.000000147 0.000001533 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002468 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000035 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 68 DE= -9.55D-12 DEPred=-5.70D-11 R= 1.68D-01 Trust test= 1.68D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00138 0.00236 0.00285 0.00318 0.00535 Eigenvalues --- 0.00663 0.00983 0.01257 0.01460 0.01504 Eigenvalues --- 0.01806 0.01896 0.02000 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02193 0.02210 0.02213 0.02232 0.02241 Eigenvalues --- 0.02249 0.02269 0.02279 0.02305 0.02448 Eigenvalues --- 0.02465 0.02519 0.02901 0.03488 0.03918 Eigenvalues --- 0.04862 0.04914 0.05517 0.05559 0.05632 Eigenvalues --- 0.05711 0.05865 0.06099 0.06559 0.06636 Eigenvalues --- 0.07401 0.08169 0.08369 0.09249 0.12974 Eigenvalues --- 0.14363 0.15098 0.15441 0.15969 0.15980 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16017 Eigenvalues --- 0.16046 0.16081 0.16217 0.16813 0.17461 Eigenvalues --- 0.18160 0.18982 0.20168 0.21828 0.22088 Eigenvalues --- 0.22517 0.22726 0.23229 0.23837 0.24051 Eigenvalues --- 0.24478 0.24683 0.24787 0.24971 0.25009 Eigenvalues --- 0.25130 0.25587 0.25850 0.26616 0.27042 Eigenvalues --- 0.27749 0.29072 0.29386 0.31098 0.31374 Eigenvalues --- 0.32189 0.33095 0.33739 0.34444 0.34529 Eigenvalues --- 0.34542 0.34572 0.34786 0.35056 0.35281 Eigenvalues --- 0.35405 0.35420 0.35453 0.35517 0.35553 Eigenvalues --- 0.35578 0.35631 0.35827 0.35937 0.36042 Eigenvalues --- 0.36277 0.41038 0.41826 0.42466 0.42705 Eigenvalues --- 0.43041 0.44132 0.45009 0.45664 0.46305 Eigenvalues --- 0.46652 0.46804 0.47521 0.47657 0.47725 Eigenvalues --- 0.48954 0.49276 0.49754 0.51250 0.52461 Eigenvalues --- 0.53553 0.53942 0.55926 0.56926 0.60958 Eigenvalues --- 0.63785 0.66396 1.26406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.96259886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70526 0.29474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 -0.00000 0.00000 0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 -0.00000 -0.00000 0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 -0.00000 0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 -0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 -0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 -0.00000 0.00000 0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 0.00000 0.00000 2.92090 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 -0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 -0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 -0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 0.00000 -0.00000 0.00000 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-3.13969 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D118 -3.14094 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D119 3.13668 -0.00000 -0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 -0.00000 0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.009753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722663 2.571860 2 9 0 -3.563212 -1.079032 1.751151 3 9 0 -7.003420 -1.085905 -1.415169 4 8 0 -0.861048 0.261821 -1.267192 5 7 0 -2.107421 2.032402 0.712556 6 7 0 1.542997 -1.031351 0.240431 7 7 0 -1.803216 2.730188 -0.401219 8 7 0 -3.486655 3.731691 0.713675 9 7 0 8.625023 0.979084 -1.666840 10 6 0 -1.548491 -0.219668 -0.143561 11 6 0 -0.888589 -1.574665 0.260129 12 6 0 -1.410700 0.799488 1.010320 13 6 0 -3.027494 -0.455814 -0.472251 14 6 0 -0.801806 -2.523284 -0.936538 15 6 0 0.472857 -1.397994 0.874657 16 6 0 -3.961874 -0.871110 0.476148 17 6 0 -3.506022 -0.266418 -1.770076 18 6 0 2.642430 -0.977843 1.065742 19 6 0 -5.299027 -1.089462 0.191713 20 6 0 -4.839471 -0.473300 -2.106982 21 6 0 -3.113895 2.640290 1.359474 22 6 0 2.393892 -1.320050 2.371695 23 6 0 -5.716081 -0.881636 -1.114395 24 6 0 3.935413 -0.568209 0.499880 25 6 0 -2.660010 3.737379 -0.356165 26 6 0 5.118499 -0.610055 1.251140 27 6 0 3.993893 -0.121240 -0.827460 28 6 0 6.324519 -0.212817 0.699307 29 6 0 5.195576 0.277620 -1.389816 30 6 0 6.370478 0.235309 -0.628200 31 6 0 7.613580 0.645424 -1.201625 32 1 0 -1.537099 -2.017812 1.022846 33 1 0 -0.349856 1.024249 1.148834 34 1 0 -1.820090 0.405595 1.940712 35 1 0 -0.139139 -2.106839 -1.696452 36 1 0 -1.790168 -2.680221 -1.376170 37 1 0 -0.406785 -3.491966 -0.619595 38 1 0 -1.040629 1.219528 -1.328217 39 1 0 -2.795522 0.044825 -2.527637 40 1 0 -5.988119 -1.410000 0.963778 41 1 0 -5.199831 -0.323437 -3.118369 42 1 0 -3.530531 2.262030 2.282761 43 1 0 3.076462 -1.352369 3.208770 44 1 0 -2.679235 4.499905 -1.122575 45 1 0 5.104010 -0.963552 2.277039 46 1 0 3.078099 -0.091494 -1.407353 47 1 0 7.235376 -0.249752 1.287316 48 1 0 5.231980 0.623945 -2.417303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609348 4.267314 6.290231 0.000000 5 N 5.067191 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325216 8.705472 3.118438 4.789054 7 N 5.928317 4.715977 6.529379 2.780364 1.349053 8 N 7.147301 4.921917 6.333154 4.780966 2.188577 9 N 9.349272 12.824647 15.766286 9.521540 11.043385 10 C 3.857281 2.896126 5.667769 1.402481 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665180 2.951436 6.380926 2.403802 1.447121 13 C 5.008015 2.370424 4.134501 2.416696 2.905430 14 C 3.915741 4.115204 6.383977 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020232 4.295547 16 C 5.219491 1.351960 3.588066 3.733348 3.453298 17 C 6.246463 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960373 4.387904 5.634483 19 C 6.523758 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947501 3.766783 6.059008 4.199024 1.342021 22 C 1.712040 5.994185 10.134330 5.132100 5.852648 23 C 7.483444 3.589591 1.337698 4.990208 4.985157 24 C 3.977949 7.619448 11.117261 5.178564 6.582115 25 C 7.068147 5.334264 6.576533 4.018176 2.086736 26 C 4.704933 8.708735 12.420812 6.546537 7.712754 27 C 4.969414 8.042166 11.055174 4.889841 6.651004 28 C 6.078749 9.981179 13.522842 7.464903 8.725755 29 C 6.287353 9.403327 12.274989 6.057886 7.799551 30 C 6.764199 10.298884 13.462024 7.259751 8.769375 31 C 8.189405 11.688170 14.720727 8.483559 10.004282 32 H 2.771392 2.348802 6.057478 3.301219 4.101924 33 H 3.280634 3.887445 7.436180 2.584530 2.072618 34 H 3.389966 2.297504 6.352434 3.351280 2.058501 35 H 4.375201 4.966551 6.945487 2.513159 5.177912 36 H 4.787011 3.935433 5.451730 3.087192 5.164518 37 H 3.825625 4.626632 7.066658 3.836229 5.931731 38 H 5.200449 4.596663 6.393548 0.976308 2.442041 39 H 6.453106 4.490037 4.496949 2.319051 3.863003 40 H 6.926579 2.570928 2.606772 5.836015 5.193560 41 H 8.345135 5.192463 2.595223 4.753359 5.457927 42 H 5.849396 3.383248 6.078184 4.871256 2.131552 43 H 2.448005 6.803281 11.093054 6.176069 6.675357 44 H 8.004604 6.337527 7.070040 4.613900 3.127819 45 H 4.437426 8.683929 12.658484 7.045923 7.964175 46 H 4.894124 7.420134 10.130446 3.957443 5.991207 47 H 6.781159 10.840311 14.517090 8.505251 9.634647 48 H 7.110464 9.880867 12.394873 6.211190 8.102257 6 7 8 9 10 6 N 0.000000 7 N 5.075237 0.000000 8 N 6.943193 2.253878 0.000000 9 N 7.604907 10.649710 12.646598 0.000000 10 C 3.219251 2.972023 4.483812 10.356533 0.000000 11 C 2.491624 4.450358 5.925627 10.037114 1.560273 12 C 3.559358 2.423658 3.604913 10.388224 1.545674 13 C 4.661390 3.413871 4.376350 11.801150 1.533380 14 C 3.018149 5.374789 7.004022 10.082908 2.548136 15 C 1.296870 4.883672 6.482076 8.863832 2.551679 16 C 5.512245 4.289397 4.633360 12.901379 2.575429 17 C 5.488156 3.708499 4.706832 12.195253 2.545518 18 C 1.375774 5.972038 7.737528 6.862069 4.427308 19 C 6.842444 5.211717 5.176934 14.199024 3.864644 20 C 6.823318 4.731893 5.241008 13.549751 3.840560 21 C 6.034886 2.196816 1.321802 12.236028 3.590120 22 C 2.312933 6.458266 7.927796 7.773209 4.804138 23 C 7.385945 5.372560 5.440125 14.471860 4.330072 24 C 2.450605 6.680064 8.580322 5.392702 5.532512 25 C 6.384511 1.323087 1.352011 11.690938 4.115689 26 C 3.739416 7.861148 9.653409 4.830702 6.822488 27 C 2.824107 6.474472 8.554459 4.833491 5.585286 28 C 4.872732 8.713926 10.574426 3.508789 7.918002 29 C 4.208615 7.481678 9.577913 3.511396 6.876255 30 C 5.065917 8.548989 10.544590 2.591321 7.946820 31 C 6.460888 9.677961 11.679411 1.162226 9.263446 32 H 3.327503 4.964100 6.078909 10.930898 2.143353 33 H 2.938296 2.724913 4.166427 9.406302 2.157392 34 H 4.033129 3.299797 3.917393 11.065429 2.192924 35 H 2.781685 5.276705 7.148637 9.291627 2.821198 36 H 4.054894 5.497566 6.954001 11.043152 2.762618 37 H 3.255138 6.380667 7.965201 10.132155 3.498290 38 H 3.768586 1.929496 4.057502 9.674571 1.931998 39 H 5.257671 3.566160 4.957494 11.490981 2.703490 40 H 7.575244 6.042995 5.723360 15.039010 4.727938 41 H 7.566268 5.314557 5.836402 13.961736 4.710895 42 H 6.384211 3.225917 2.150316 12.845341 3.996792 43 H 3.356427 7.315090 8.668775 7.745564 5.823343 44 H 7.090827 2.102299 2.147998 11.852369 4.950901 45 H 4.102826 8.278077 9.914077 5.632544 7.118176 46 H 2.440299 5.727253 7.887427 5.655249 4.797805 47 H 5.840380 9.665782 11.451764 3.488294 8.899698 48 H 4.838610 7.615434 9.771167 3.493145 7.201136 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853225 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598408 6.105729 5.422875 22 C 3.911294 4.562971 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541847 7.031340 5.322298 3.580265 25 C 5.633433 3.472645 4.210866 6.556345 6.140182 26 C 6.164226 6.683955 8.327729 6.595179 4.727006 27 C 5.209023 5.782284 7.038323 5.364741 4.114000 28 C 7.353668 7.807375 9.428242 7.668034 5.973051 29 C 6.570414 7.048113 8.306548 6.634691 5.499054 30 C 7.533870 7.971812 9.424641 7.690681 6.301444 31 C 8.907997 9.292690 10.722741 8.996094 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832355 4.230107 3.105964 35 H 2.161734 4.170158 3.545018 1.090882 2.736348 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902539 6.380365 5.604073 43 H 4.946264 5.440431 7.184149 5.796169 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352372 6.866901 8.598706 6.902065 4.858291 46 H 4.551363 5.175743 6.187521 4.603144 3.701594 47 H 8.295138 8.713912 10.414655 8.643539 6.871711 48 H 7.033057 7.476939 8.553831 6.964502 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718772 4.289149 6.805324 4.477668 4.968739 22 C 6.647586 7.285149 1.372732 7.999156 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785803 1.469627 9.254271 9.154415 25 C 4.860635 4.329582 7.236781 5.528379 5.054229 26 C 9.117123 9.144845 2.510091 10.482226 10.509845 27 C 8.096661 7.560312 2.478797 9.398645 8.932493 28 C 10.309851 10.136087 3.778534 11.667603 11.514242 29 C 9.415960 8.726877 3.758258 10.700787 10.088626 30 C 10.449940 9.954942 4.270775 11.773046 11.329249 31 C 11.794318 11.171399 5.699849 13.102925 12.535936 32 H 2.737396 3.839850 4.307185 3.962918 4.804893 33 H 4.134195 4.488568 3.601257 5.466090 5.744530 34 H 2.891740 4.130849 4.753268 4.170994 5.125713 35 H 4.567332 3.837769 4.079396 5.587904 4.993005 36 H 3.379389 2.987601 5.339378 4.159431 3.834427 37 H 4.550625 4.618769 4.296381 5.510379 5.565371 38 H 4.019972 2.912291 4.911660 5.076965 4.231234 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642317 4.776938 7.076959 4.328112 5.335278 43 H 7.565514 8.324499 2.218383 8.906209 9.575592 44 H 5.748816 4.880643 7.944468 6.311235 5.510758 45 H 9.243484 9.539276 2.743505 10.610731 10.878087 46 H 7.329161 6.596424 2.663010 8.586570 7.957585 47 H 11.243775 11.168059 4.655573 12.610183 12.544846 48 H 9.753676 8.807061 4.626348 10.983844 10.135796 21 22 23 24 25 21 C 0.000000 22 C 6.858907 0.000000 23 C 5.029449 8.838364 0.000000 24 C 7.792695 2.538749 9.790579 0.000000 25 C 2.086392 7.652499 5.590150 7.922783 0.000000 26 C 8.851485 3.030383 11.093134 1.402083 9.054768 27 C 7.932804 3.772499 9.743927 1.401797 7.706197 28 C 9.882292 4.412786 12.194788 2.423614 9.871162 29 C 9.065766 4.954892 10.976520 2.423714 8.645727 30 C 9.984394 5.218406 12.147792 2.801384 9.689593 31 C 11.207919 6.623961 13.417130 4.230478 10.762046 32 H 4.929251 4.214137 4.829346 5.685352 6.023689 33 H 3.208718 3.810417 6.127884 4.617422 3.868192 34 H 2.646815 4.573975 5.115601 6.012495 4.133025 35 H 6.381465 4.856449 5.739529 4.877830 6.504310 36 H 6.127303 5.779526 4.326225 6.384547 6.556114 37 H 6.989257 4.637761 5.936941 5.353155 7.576929 38 H 3.679765 5.651084 5.130346 5.594545 3.147515 39 H 4.684808 7.266110 3.374203 7.405886 4.285862 40 H 4.982227 8.499908 2.161475 9.969970 6.270094 41 H 5.760719 9.423304 2.143365 9.828749 5.529077 42 H 1.081261 6.923726 5.118586 8.181028 3.146171 43 H 7.594849 1.080574 9.809187 2.948014 8.457033 44 H 3.131719 8.474575 6.179278 8.489505 1.081295 45 H 9.020175 2.735103 11.339439 2.163379 9.450530 46 H 7.311550 4.032208 8.834463 2.144710 6.977905 47 H 10.745462 5.075567 13.187407 3.407525 10.794300 48 H 9.379942 5.896471 11.127640 3.407679 8.730708 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806679 6.132902 8.072653 7.511249 8.386435 33 H 5.708268 4.907753 6.802918 6.144430 6.995940 34 H 7.046352 6.460861 8.261851 7.767134 8.585669 35 H 6.210589 4.666873 7.148835 5.851398 7.000138 36 H 7.675808 6.348609 8.731772 7.586148 8.698042 37 H 6.506445 5.547159 7.602814 6.796284 7.734595 38 H 6.923534 5.234007 7.772251 6.307238 7.508877 39 H 8.794302 7.001023 9.677535 8.075053 9.362676 40 H 11.139096 10.223013 12.373530 11.552598 12.568865 41 H 11.209045 9.477009 12.140738 10.555267 11.848425 42 H 9.171632 8.483537 10.283686 9.673192 10.517189 43 H 2.924595 4.318392 4.259795 5.319257 5.300340 44 H 9.620336 8.122358 10.324562 8.939338 10.016411 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311708 3.267959 0.000000 34 H 9.946152 2.606811 1.780840 0.000000 35 H 8.241630 3.058889 4.236008 4.729364 0.000000 36 H 9.976015 2.501621 4.708847 4.530438 1.776864 37 H 9.043397 2.479587 4.850441 4.872739 1.774776 38 H 8.674155 4.031669 2.578969 3.457736 3.465978 39 H 10.510396 4.294652 4.522940 4.587784 3.518082 40 H 13.925515 4.492717 6.144089 4.650081 6.463202 41 H 12.992155 5.782402 6.599055 6.127677 5.550944 42 H 11.787517 4.886533 3.596468 2.547343 6.813420 43 H 6.635375 5.148400 4.650946 5.354870 5.913587 44 H 10.991147 6.956144 4.760829 5.185097 7.101443 45 H 4.581250 6.840233 5.913447 7.066176 6.677300 46 H 4.599561 5.560272 4.419259 5.953898 3.807337 47 H 2.671930 8.952781 7.692724 9.102630 8.169156 48 H 2.674015 8.039523 6.635847 8.292868 6.068420 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971078 6.163842 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390812 7.161698 4.508390 5.347538 4.611210 43 H 6.816814 5.600649 6.644497 8.326987 9.338626 44 H 7.239404 8.323882 3.672627 4.672843 7.087211 45 H 7.988903 6.719541 7.451195 9.300771 11.178519 46 H 5.513847 4.932362 4.323074 5.981057 9.463458 47 H 9.719145 8.517681 8.802958 10.735900 13.278241 48 H 7.830200 7.208894 6.394252 8.049120 11.893665 41 42 43 44 45 41 H 0.000000 42 H 6.216382 0.000000 43 H 10.468448 7.587735 0.000000 44 H 5.796657 4.162823 9.281040 0.000000 45 H 11.648575 9.217359 2.265005 10.098794 0.000000 46 H 8.456092 7.926538 4.785227 7.369460 4.294129 47 H 13.192796 11.099761 4.712145 11.254613 2.455969 48 H 10.498176 10.077475 6.340723 8.904308 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188225510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3504 813. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3147 596. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 -0.000001255 -0.000000818 2 9 0.000000111 -0.000001085 -0.000000377 3 9 -0.000000085 0.000000283 -0.000000184 4 8 -0.000000052 0.000000574 0.000000208 5 7 -0.000000237 -0.000000478 0.000001305 6 7 0.000000084 -0.000000043 -0.000000547 7 7 -0.000000031 0.000000017 0.000001440 8 7 -0.000000100 -0.000000687 0.000002154 9 7 -0.000000176 0.000001317 0.000000147 10 6 -0.000000069 -0.000000072 0.000000014 11 6 0.000000036 -0.000000143 -0.000000692 12 6 0.000000005 -0.000000597 0.000000531 13 6 -0.000000104 0.000000042 -0.000000076 14 6 0.000000096 0.000000402 -0.000001185 15 6 0.000000189 -0.000000432 -0.000000698 16 6 0.000000162 -0.000000455 -0.000000213 17 6 0.000000010 0.000000662 0.000000191 18 6 0.000000063 -0.000000369 -0.000000577 19 6 0.000000101 -0.000000416 -0.000000193 20 6 -0.000000046 0.000000787 -0.000000004 21 6 -0.000000072 -0.000000837 0.000001491 22 6 0.000000193 -0.000001085 -0.000000735 23 6 0.000000018 0.000000226 -0.000000097 24 6 0.000000064 -0.000000034 -0.000000389 25 6 -0.000000398 0.000000123 0.000002065 26 6 0.000000069 -0.000000342 -0.000000504 27 6 -0.000000055 0.000000643 -0.000000224 28 6 0.000000016 -0.000000023 -0.000000254 29 6 -0.000000153 0.000000978 -0.000000109 30 6 -0.000000102 0.000000662 -0.000000116 31 6 0.000000055 0.000001089 -0.000000070 32 1 0.000000172 -0.000000599 -0.000000893 33 1 -0.000000010 -0.000000586 0.000000580 34 1 0.000000076 -0.000001075 0.000000320 35 1 0.000000040 0.000000835 -0.000000999 36 1 0.000000102 0.000000585 -0.000001198 37 1 0.000000167 0.000000285 -0.000001683 38 1 -0.000000135 0.000000615 0.000000683 39 1 -0.000000148 0.000001093 0.000000201 40 1 0.000000109 -0.000000840 -0.000000373 41 1 -0.000000155 0.000001256 0.000000113 42 1 0.000000000 -0.000001331 0.000001286 43 1 0.000000231 -0.000001428 -0.000000771 44 1 -0.000000298 0.000000404 0.000002400 45 1 0.000000158 -0.000000830 -0.000000678 46 1 -0.000000051 0.000000870 -0.000000147 47 1 0.000000093 -0.000000216 -0.000000411 48 1 -0.000000148 0.000001510 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000030 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 DE= -2.18D-11 DEPred=-7.01D-12 R= 3.11D+00 Trust test= 3.11D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00130 0.00225 0.00299 0.00325 0.00537 Eigenvalues --- 0.00655 0.00984 0.01265 0.01447 0.01502 Eigenvalues --- 0.01805 0.01895 0.02011 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02183 Eigenvalues --- 0.02193 0.02210 0.02214 0.02234 0.02241 Eigenvalues --- 0.02249 0.02270 0.02279 0.02305 0.02448 Eigenvalues --- 0.02465 0.02518 0.02899 0.03496 0.03915 Eigenvalues --- 0.04860 0.04916 0.05525 0.05565 0.05635 Eigenvalues --- 0.05712 0.05860 0.06114 0.06563 0.06652 Eigenvalues --- 0.07360 0.08201 0.08374 0.09253 0.12952 Eigenvalues --- 0.14363 0.15043 0.15369 0.15968 0.15983 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16016 Eigenvalues --- 0.16047 0.16084 0.16215 0.16832 0.17450 Eigenvalues --- 0.18145 0.19018 0.20087 0.21787 0.22087 Eigenvalues --- 0.22511 0.22737 0.23229 0.23837 0.24070 Eigenvalues --- 0.24465 0.24680 0.24789 0.24974 0.25010 Eigenvalues --- 0.25130 0.25604 0.25849 0.26624 0.27115 Eigenvalues --- 0.27712 0.29077 0.29377 0.31051 0.31372 Eigenvalues --- 0.32196 0.33087 0.33732 0.34448 0.34530 Eigenvalues --- 0.34538 0.34574 0.34786 0.35083 0.35261 Eigenvalues --- 0.35404 0.35419 0.35450 0.35524 0.35555 Eigenvalues --- 0.35583 0.35635 0.35818 0.35931 0.36040 Eigenvalues --- 0.36262 0.41097 0.41839 0.42470 0.42599 Eigenvalues --- 0.43000 0.44124 0.45019 0.45665 0.46353 Eigenvalues --- 0.46724 0.46849 0.47570 0.47657 0.47736 Eigenvalues --- 0.48914 0.49438 0.49779 0.51205 0.52606 Eigenvalues --- 0.53553 0.53989 0.55958 0.56905 0.60947 Eigenvalues --- 0.63768 0.66286 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.01826996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30059113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 -0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 -0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 -0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 -0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 -0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96765 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A17 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 -0.00000 0.00000 0.00000 0.00000 1.89453 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94487 -0.00000 0.00000 0.00000 0.00000 1.94487 A26 1.90771 0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 -0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 0.00000 0.00000 -0.00000 -0.00000 2.02963 A30 1.92060 -0.00000 0.00000 0.00000 0.00000 1.92060 A31 1.93095 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 0.00000 -0.00000 -0.00000 1.89733 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 0.00000 0.00000 0.00000 0.00000 2.18989 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15840 0.00000 0.00000 0.00000 0.00000 2.15840 A42 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00019 0.00000 0.00000 -0.00000 -0.00000 2.00019 A46 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 A49 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A50 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06781 -0.00000 0.00000 0.00000 0.00000 2.06781 A52 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A53 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 0.00000 0.00000 -0.00000 -0.00000 1.92836 A55 2.14378 -0.00000 0.00000 -0.00000 -0.00000 2.14378 A56 2.21103 -0.00000 0.00000 0.00000 0.00000 2.21103 A57 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 A58 2.10819 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09054 A78 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A79 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A80 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A81 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A82 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D1 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D2 3.12627 0.00000 0.00000 0.00000 0.00000 3.12627 D3 -0.00459 -0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13251 -0.00000 0.00000 0.00000 0.00000 3.13252 D5 -2.79521 0.00000 0.00000 -0.00000 -0.00000 -2.79521 D6 -0.71522 -0.00000 0.00000 -0.00000 -0.00000 -0.71523 D7 1.40802 -0.00000 0.00000 -0.00000 -0.00000 1.40801 D8 3.10170 -0.00000 0.00000 0.00000 0.00000 3.10170 D9 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D10 -0.99481 0.00000 0.00000 0.00000 0.00000 -0.99481 D11 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0.00000 0.00000 0.00000 3.13886 D30 -0.90634 0.00000 0.00000 -0.00000 -0.00000 -0.90634 D31 1.25681 0.00000 0.00000 -0.00000 -0.00000 1.25681 D32 -2.97677 -0.00000 0.00000 -0.00000 -0.00000 -2.97677 D33 -2.97694 0.00000 0.00000 0.00000 0.00000 -2.97694 D34 -0.81379 0.00000 0.00000 0.00000 0.00000 -0.81379 D35 1.23581 -0.00000 0.00000 0.00000 0.00000 1.23581 D36 1.19012 0.00000 0.00000 -0.00000 -0.00000 1.19012 D37 -2.92991 0.00000 0.00000 0.00000 0.00000 -2.92991 D38 -0.88031 -0.00000 0.00000 -0.00000 -0.00000 -0.88031 D39 1.17239 0.00000 0.00000 0.00000 0.00000 1.17239 D40 -0.91191 0.00000 0.00000 0.00000 0.00000 -0.91191 D41 -3.01261 0.00000 0.00000 0.00000 0.00000 -3.01261 D42 -3.05965 -0.00000 0.00000 0.00000 0.00000 -3.05965 D43 1.13923 -0.00000 0.00000 0.00000 0.00000 1.13923 D44 -0.96147 0.00000 0.00000 0.00000 0.00000 -0.96147 D45 -0.95496 0.00000 0.00000 0.00000 0.00000 -0.95496 D46 -3.03926 0.00000 0.00000 0.00000 0.00000 -3.03925 D47 1.14323 0.00000 0.00000 0.00000 0.00000 1.14323 D48 -3.08486 -0.00000 0.00000 -0.00000 -0.00000 -3.08486 D49 0.06345 -0.00000 0.00000 -0.00000 -0.00000 0.06345 D50 1.13851 -0.00000 0.00000 -0.00000 -0.00000 1.13851 D51 -1.99636 -0.00000 0.00000 0.00000 0.00000 -1.99636 D52 -0.97386 0.00000 0.00000 -0.00000 -0.00000 -0.97386 D53 2.17445 0.00000 0.00000 0.00000 0.00000 2.17445 D54 1.12449 -0.00000 0.00000 -0.00000 -0.00000 1.12449 D55 -0.97662 -0.00000 0.00000 -0.00000 -0.00000 -0.97662 D56 -3.06792 -0.00000 0.00000 -0.00000 -0.00000 -3.06792 D57 -1.06613 0.00000 0.00000 -0.00000 -0.00000 -1.06613 D58 3.11594 0.00000 0.00000 -0.00000 -0.00000 3.11594 D59 1.02464 0.00000 0.00000 -0.00000 -0.00000 1.02464 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06425 0.00000 0.00000 -0.00000 -0.00000 1.06425 D62 -1.02705 0.00000 0.00000 -0.00000 -0.00000 -1.02705 D63 1.93085 -0.00000 0.00000 -0.00001 -0.00001 1.93084 D64 -1.23522 -0.00000 0.00000 -0.00000 -0.00000 -1.23522 D65 -2.17801 -0.00000 0.00000 -0.00001 -0.00001 -2.17801 D66 0.93911 0.00000 0.00000 -0.00000 -0.00000 0.93910 D67 -0.10772 -0.00000 0.00000 -0.00001 -0.00001 -0.10773 D68 3.00940 0.00000 0.00000 -0.00000 -0.00000 3.00939 D69 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D70 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D71 3.13637 -0.00000 0.00000 0.00000 0.00000 3.13637 D72 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D73 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D74 0.00639 0.00000 0.00000 -0.00000 -0.00000 0.00639 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12892 -0.00000 0.00000 -0.00000 -0.00000 -3.12892 D77 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D79 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D80 -3.13916 -0.00000 0.00000 0.00000 0.00000 -3.13915 D81 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D82 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00866 0.00000 0.00000 0.00000 0.00000 -0.00866 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13445 0.00000 0.00000 -0.00001 -0.00001 -3.13445 D87 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13821 D88 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D89 -3.03701 -0.00000 0.00000 -0.00004 -0.00004 -3.03705 D90 0.10538 -0.00000 0.00000 -0.00004 -0.00004 0.10534 D91 0.11036 -0.00000 0.00000 -0.00005 -0.00005 0.11032 D92 -3.03044 -0.00000 0.00000 -0.00005 -0.00005 -3.03048 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D96 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D99 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13586 0.00000 0.00000 -0.00000 -0.00000 -3.13586 D102 0.01416 -0.00000 0.00000 -0.00001 -0.00001 0.01416 D103 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D104 -3.12822 -0.00000 0.00000 -0.00001 -0.00001 -3.12822 D105 3.13674 0.00000 0.00000 0.00000 0.00000 3.13675 D106 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00284 D107 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D108 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D109 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D111 3.13084 0.00000 0.00000 0.00000 0.00000 3.13085 D112 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D114 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.391143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741946 -1.722663 2.571854 2 9 0 -3.563212 -1.079041 1.751146 3 9 0 -7.003420 -1.085901 -1.415174 4 8 0 -0.861049 0.261830 -1.267189 5 7 0 -2.107423 2.032399 0.712569 6 7 0 1.542999 -1.031352 0.240425 7 7 0 -1.803222 2.730191 -0.401204 8 7 0 -3.486658 3.731687 0.713701 9 7 0 8.625030 0.979066 -1.666843 10 6 0 -1.548491 -0.219665 -0.143562 11 6 0 -0.888589 -1.574664 0.260121 12 6 0 -1.410701 0.799484 1.010325 13 6 0 -3.027495 -0.455811 -0.472252 14 6 0 -0.801805 -2.523277 -0.936551 15 6 0 0.472857 -1.397995 0.874650 16 6 0 -3.961874 -0.871113 0.476144 17 6 0 -3.506022 -0.266409 -1.770076 18 6 0 2.642430 -0.977841 1.065738 19 6 0 -5.299026 -1.089465 0.191708 20 6 0 -4.839471 -0.473290 -2.106984 21 6 0 -3.113896 2.640283 1.359493 22 6 0 2.393889 -1.320049 2.371692 23 6 0 -5.716080 -0.881632 -1.114399 24 6 0 3.935413 -0.568209 0.499878 25 6 0 -2.660016 3.737381 -0.356142 26 6 0 5.118490 -0.610005 1.251156 27 6 0 3.993904 -0.121292 -0.827480 28 6 0 6.324511 -0.212771 0.699322 29 6 0 5.195589 0.277563 -1.389836 30 6 0 6.370482 0.235301 -0.628203 31 6 0 7.613585 0.645411 -1.201628 32 1 0 -1.537098 -2.017816 1.022836 33 1 0 -0.349857 1.024245 1.148839 34 1 0 -1.820089 0.405586 1.940715 35 1 0 -0.139139 -2.106827 -1.696463 36 1 0 -1.790167 -2.680214 -1.376183 37 1 0 -0.406782 -3.491959 -0.619613 38 1 0 -1.040633 1.219537 -1.328211 39 1 0 -2.795523 0.044840 -2.527636 40 1 0 -5.988119 -1.410007 0.963771 41 1 0 -5.199831 -0.323422 -3.118370 42 1 0 -3.530528 2.262018 2.282779 43 1 0 3.076459 -1.352370 3.208767 44 1 0 -2.679244 4.499911 -1.122548 45 1 0 5.103993 -0.963455 2.277071 46 1 0 3.078118 -0.091584 -1.407386 47 1 0 7.235361 -0.249666 1.287346 48 1 0 5.232001 0.623846 -2.417337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429694 0.000000 3 F 8.734561 4.675539 0.000000 4 O 4.609345 4.267314 6.290231 0.000000 5 N 5.067182 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325217 8.705473 3.118440 4.789057 7 N 5.928310 4.715975 6.529376 2.780364 1.349052 8 N 7.147290 4.921916 6.333157 4.780968 2.188577 9 N 9.349273 12.824651 15.766289 9.521546 11.043399 10 C 3.857277 2.896125 5.667769 1.402481 2.473289 11 C 2.832783 3.102000 6.358983 2.388754 3.834211 12 C 3.665172 2.951436 6.380927 2.403802 1.447121 13 C 5.008011 2.370424 4.134501 2.416696 2.905430 14 C 3.915744 4.115203 6.383977 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020232 4.295546 16 C 5.219488 1.351960 3.588067 3.733348 3.453298 17 C 6.246460 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244198 9.960372 4.387904 5.634481 19 C 6.523755 2.333454 2.342443 4.863129 4.494848 20 C 7.389497 4.108641 2.352991 4.132009 4.657515 21 C 5.947490 3.766783 6.059012 4.199026 1.342021 22 C 1.712040 5.994182 10.134328 5.132097 5.852641 23 C 7.483441 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619449 11.117261 5.178565 6.582117 25 C 7.068139 5.334262 6.576531 4.018177 2.086736 26 C 4.704933 8.708728 12.420809 6.546529 7.712730 27 C 4.969415 8.042176 11.055180 4.889856 6.651040 28 C 6.078749 9.981174 13.522840 7.464897 8.725737 29 C 6.287354 9.403336 12.274995 6.057900 7.799586 30 C 6.764200 10.298886 13.462026 7.259755 8.769385 31 C 8.189406 11.688174 14.720730 8.483564 10.004294 32 H 2.771392 2.348801 6.057477 3.301219 4.101923 33 H 3.280626 3.887446 7.436181 2.584529 2.072618 34 H 3.389956 2.297505 6.352436 3.351280 2.058501 35 H 4.375205 4.966551 6.945485 2.513159 5.177912 36 H 4.787013 3.935432 5.451730 3.087194 5.164519 37 H 3.825631 4.626632 7.066659 3.836229 5.931731 38 H 5.200445 4.596662 6.393547 0.976308 2.442042 39 H 6.453104 4.490037 4.496949 2.319052 3.863004 40 H 6.926576 2.570928 2.606772 5.836015 5.193560 41 H 8.345133 5.192463 2.595223 4.753359 5.457928 42 H 5.849383 3.383250 6.078190 4.871257 2.131551 43 H 2.448004 6.803278 11.093051 6.176066 6.675350 44 H 8.004597 6.337525 7.070037 4.613901 3.127819 45 H 4.437426 8.683916 12.658480 7.045908 7.964128 46 H 4.894125 7.420152 10.130455 3.957472 5.991272 47 H 6.781159 10.840302 14.517086 8.505241 9.634615 48 H 7.110466 9.880882 12.394881 6.211211 8.102313 6 7 8 9 10 6 N 0.000000 7 N 5.075242 0.000000 8 N 6.943196 2.253878 0.000000 9 N 7.604908 10.649728 12.646616 0.000000 10 C 3.219253 2.972023 4.483812 10.356538 0.000000 11 C 2.491624 4.450357 5.925627 10.037114 1.560273 12 C 3.559361 2.423658 3.604913 10.388233 1.545674 13 C 4.661391 3.413869 4.376351 11.801154 1.533380 14 C 3.018147 5.374789 7.004023 10.082903 2.548136 15 C 1.296870 4.883672 6.482075 8.863833 2.551679 16 C 5.512246 4.289395 4.633361 12.901383 2.575429 17 C 5.488157 3.708497 4.706835 12.195257 2.545518 18 C 1.375774 5.972038 7.737526 6.862069 4.427308 19 C 6.842445 5.211714 5.176935 14.199027 3.864644 20 C 6.823319 4.731890 5.241011 13.549754 3.840559 21 C 6.034889 2.196816 1.321802 12.236042 3.590121 22 C 2.312932 6.458261 7.927787 7.773211 4.804135 23 C 7.385946 5.372557 5.440127 14.471863 4.330072 24 C 2.450605 6.680069 8.580324 5.392703 5.532514 25 C 6.384516 1.323087 1.352011 11.690958 4.115689 26 C 3.739419 7.861126 9.653379 4.830702 6.822481 27 C 2.824105 6.474514 8.554502 4.833492 5.585299 28 C 4.872733 8.713910 10.574403 3.508789 7.917997 29 C 4.208614 7.481720 9.577957 3.511396 6.876268 30 C 5.065917 8.549002 10.544602 2.591321 7.946824 31 C 6.460888 9.677977 11.679426 1.162226 9.263450 32 H 3.327502 4.964099 6.078908 10.930897 2.143352 33 H 2.938298 2.724914 4.166426 9.406311 2.157392 34 H 4.033130 3.299797 3.917392 11.065436 2.192924 35 H 2.781685 5.276704 7.148637 9.291623 2.821198 36 H 4.054893 5.497566 6.954004 11.043149 2.762619 37 H 3.255134 6.380666 7.965201 10.132146 3.498290 38 H 3.768590 1.929497 4.057504 9.674582 1.931998 39 H 5.257673 3.566158 4.957497 11.490986 2.703490 40 H 7.575245 6.042993 5.723361 15.039013 4.727937 41 H 7.566269 5.314555 5.836406 13.961740 4.710895 42 H 6.384212 3.225916 2.150316 12.845352 3.996793 43 H 3.356427 7.315085 8.668765 7.745567 5.823340 44 H 7.090832 2.102299 2.147998 11.852392 4.950900 45 H 4.102830 8.278031 9.914019 5.632543 7.118162 46 H 2.440294 5.727328 7.887502 5.655249 4.797829 47 H 5.840382 9.665750 11.451722 3.488294 8.899689 48 H 4.838607 7.615500 9.771238 3.493146 7.201155 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835543 4.483664 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426040 5.897963 4.273205 2.218128 19 C 4.437574 4.399697 2.449942 4.853225 5.820330 20 C 4.735576 4.805625 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598410 6.105730 5.422874 22 C 3.911294 4.562965 6.182744 4.754438 2.436714 23 C 5.066979 5.086934 2.796814 5.184278 6.521188 24 C 4.933703 5.541848 7.031341 5.322297 3.580265 25 C 5.633433 3.472645 4.210865 6.556346 6.140182 26 C 6.164229 6.683936 8.327724 6.595192 4.727007 27 C 5.209021 5.782311 7.038333 5.364723 4.113999 28 C 7.353670 7.807362 9.428238 7.668044 5.973053 29 C 6.570412 7.048138 8.306558 6.634674 5.499053 30 C 7.533870 7.971818 9.424644 7.690678 6.301444 31 C 8.907997 9.292697 10.722745 8.996090 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832357 4.230107 3.105963 35 H 2.161734 4.170158 3.545017 1.090882 2.736348 36 H 2.170846 4.236474 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013484 1.093087 2.718690 38 H 3.217682 2.404610 2.736252 3.770821 3.740952 39 H 3.745768 3.873550 2.128160 3.619626 4.933521 40 H 5.150480 5.082988 3.426069 5.634576 6.461601 41 H 5.618418 5.715291 3.426151 5.379808 7.019851 42 H 5.078496 2.872596 3.902542 6.380365 5.604071 43 H 4.946264 5.440425 7.184147 5.796171 3.496988 44 H 6.482182 4.455503 5.010323 7.272176 6.979243 45 H 6.352377 6.866865 8.598696 6.902090 4.858295 46 H 4.551359 5.175792 6.187539 4.603109 3.701592 47 H 8.295141 8.713888 10.414648 8.643555 6.871713 48 H 7.033053 7.476979 8.553846 6.964475 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631428 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289152 6.805321 4.477671 4.968743 22 C 6.647584 7.285146 1.372732 7.999153 8.549680 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785804 1.469627 9.254272 9.154416 25 C 4.860633 4.329581 7.236781 5.528378 5.054228 26 C 9.117118 9.144841 2.510092 10.482221 10.509842 27 C 8.096670 7.560321 2.478797 9.398652 8.932500 28 C 10.309847 10.136084 3.778534 11.667600 11.514240 29 C 9.415968 8.726885 3.758259 10.700794 10.088633 30 C 10.449943 9.954945 4.270776 11.773049 11.329251 31 C 11.794321 11.171402 5.699850 13.102928 12.535939 32 H 2.737396 3.839850 4.307185 3.962917 4.804893 33 H 4.134195 4.488567 3.601255 5.466091 5.744530 34 H 2.891742 4.130850 4.753265 4.170996 5.125715 35 H 4.567331 3.837768 4.079398 5.587902 4.993004 36 H 3.379389 2.987602 5.339378 4.159430 3.834428 37 H 4.550626 4.618770 4.296381 5.510379 5.565372 38 H 4.019970 2.912289 4.911661 5.076963 4.231232 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865558 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642321 4.776942 7.076954 4.328117 5.335284 43 H 7.565511 8.324497 2.218383 8.906206 9.575590 44 H 5.748813 4.880641 7.944469 6.311232 5.510755 45 H 9.243473 9.539268 2.743506 10.610722 10.878082 46 H 7.329176 6.596439 2.663009 8.586583 7.957597 47 H 11.243767 11.168054 4.655574 12.610176 12.544841 48 H 9.753690 8.807074 4.626348 10.983855 10.135806 21 22 23 24 25 21 C 0.000000 22 C 6.858897 0.000000 23 C 5.029452 8.838362 0.000000 24 C 7.792696 2.538749 9.790580 0.000000 25 C 2.086392 7.652492 5.590149 7.922788 0.000000 26 C 8.851457 3.030382 11.093131 1.402083 9.054741 27 C 7.932841 3.772501 9.743934 1.401797 7.706243 28 C 9.882271 4.412785 12.194786 2.423614 9.871142 29 C 9.065804 4.954894 10.976526 2.423714 8.645774 30 C 9.984402 5.218407 12.147794 2.801384 9.689607 31 C 11.207930 6.623962 13.417133 4.230478 10.762064 32 H 4.929251 4.214137 4.829346 5.685352 6.023688 33 H 3.208717 3.810410 6.127885 4.617424 3.868192 34 H 2.646814 4.573967 5.115603 6.012495 4.133025 35 H 6.381465 4.856453 5.739528 4.877831 6.504310 36 H 6.127305 5.779527 4.326225 6.384547 6.556116 37 H 6.989258 4.637765 5.936942 5.353152 7.576929 38 H 3.679767 5.651081 5.130345 5.594549 3.147516 39 H 4.684811 7.266108 3.374203 7.405887 4.285862 40 H 4.982229 8.499905 2.161475 9.969970 6.270092 41 H 5.760723 9.423303 2.143365 9.828750 5.529076 42 H 1.081261 6.923715 5.118592 8.181027 3.146171 43 H 7.594839 1.080574 9.809184 2.948015 8.457026 44 H 3.131719 8.474569 6.179275 8.489511 1.081295 45 H 9.020121 2.735100 11.339433 2.163380 9.450477 46 H 7.311617 4.032210 8.834474 2.144710 6.977985 47 H 10.745423 5.075566 13.187403 3.407526 10.794262 48 H 9.380003 5.896473 11.127650 3.407679 8.730782 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806682 6.132900 8.072655 7.511247 8.386435 33 H 5.708245 4.907785 6.802901 6.144459 6.995946 34 H 7.046333 6.460884 8.261837 7.767156 8.585674 35 H 6.210604 4.666854 7.148847 5.851381 7.000136 36 H 7.675820 6.348593 8.731781 7.586133 8.698039 37 H 6.506464 5.547129 7.602827 6.796256 7.734588 38 H 6.923522 5.234035 7.772242 6.307264 7.508885 39 H 8.794299 7.001032 9.677533 8.075061 9.362679 40 H 11.139092 10.223021 12.373527 11.552605 12.568867 41 H 11.209043 9.477014 12.140737 10.555272 11.848428 42 H 9.171602 8.483570 10.283663 9.673225 10.517195 43 H 2.924592 4.318396 4.259794 5.319261 5.300342 44 H 9.620310 8.122407 10.324544 8.939389 10.016427 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871947 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311716 3.267959 0.000000 34 H 9.946158 2.606811 1.780840 0.000000 35 H 8.241627 3.058889 4.236008 4.729364 0.000000 36 H 9.976012 2.501621 4.708848 4.530438 1.776864 37 H 9.043388 2.479588 4.850440 4.872739 1.774776 38 H 8.674165 4.031669 2.578970 3.457737 3.465977 39 H 10.510400 4.294652 4.522940 4.587785 3.518081 40 H 13.925518 4.492717 6.144089 4.650083 6.463201 41 H 12.992158 5.782402 6.599055 6.127679 5.550942 42 H 11.787526 4.886532 3.596466 2.547341 6.813420 43 H 6.635377 5.148399 4.650940 5.354862 5.913590 44 H 10.991167 6.956143 4.760829 5.185096 7.101443 45 H 4.581250 6.840239 5.913403 7.066139 6.677327 46 H 4.599561 5.560267 4.419318 5.953939 3.807297 47 H 2.671930 8.952785 7.692695 9.102605 8.169174 48 H 2.674016 8.039519 6.635892 8.292903 6.068391 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971418 4.806462 0.000000 39 H 3.124501 4.674996 2.428615 0.000000 40 H 4.971077 6.163842 6.053536 4.949664 0.000000 41 H 4.496165 6.265520 4.783756 2.503054 4.297202 42 H 6.390815 7.161699 4.508391 5.347542 4.611215 43 H 6.816815 5.600652 6.644495 8.326985 9.338623 44 H 7.239405 8.323883 3.672628 4.672842 7.087208 45 H 7.988927 6.719580 7.451170 9.300764 11.178511 46 H 5.513817 4.932308 4.323125 5.981072 9.463470 47 H 9.719161 8.517705 8.802941 10.735895 13.278234 48 H 7.830176 7.208851 6.394292 8.049133 11.893676 41 42 43 44 45 41 H 0.000000 42 H 6.216388 0.000000 43 H 10.468446 7.587722 0.000000 44 H 5.796654 4.162824 9.281034 0.000000 45 H 11.648571 9.217302 2.264996 10.098740 0.000000 46 H 8.456101 7.926598 4.785232 7.369543 4.294130 47 H 13.192792 11.099721 4.712142 11.254575 2.455968 48 H 10.498184 10.077530 6.340728 8.904390 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187090200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3389 3174. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3552 3039. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 -0.000001258 -0.000000966 2 9 0.000000152 -0.000001095 -0.000000276 3 9 0.000000044 0.000000301 -0.000000141 4 8 -0.000000117 0.000000594 0.000000125 5 7 -0.000000002 -0.000000471 0.000000956 6 7 0.000000116 -0.000000072 -0.000000482 7 7 -0.000000311 0.000000188 0.000001574 8 7 -0.000000308 -0.000000328 0.000001932 9 7 -0.000000175 0.000001316 0.000000144 10 6 0.000000176 -0.000000022 0.000000136 11 6 0.000000161 -0.000000184 -0.000000657 12 6 -0.000000005 -0.000000532 0.000000469 13 6 0.000000098 0.000000105 -0.000000153 14 6 0.000000112 0.000000370 -0.000001209 15 6 0.000000075 -0.000000341 -0.000000596 16 6 -0.000000078 -0.000000534 -0.000000001 17 6 -0.000000168 0.000000696 -0.000000074 18 6 0.000000086 -0.000000382 -0.000000585 19 6 -0.000000035 -0.000000396 -0.000000360 20 6 -0.000000221 0.000000715 0.000000133 21 6 0.000000029 -0.000001070 0.000001627 22 6 0.000000257 -0.000001036 -0.000000712 23 6 0.000000129 0.000000264 -0.000000192 24 6 0.000000056 -0.000000030 -0.000000456 25 6 -0.000000067 -0.000000162 0.000002051 26 6 0.000000046 -0.000000336 -0.000000539 27 6 -0.000000083 0.000000623 -0.000000140 28 6 -0.000000016 -0.000000089 -0.000000178 29 6 -0.000000234 0.000001001 -0.000000078 30 6 -0.000000122 0.000000666 -0.000000135 31 6 0.000000151 0.000001127 -0.000000116 32 1 0.000000160 -0.000000640 -0.000000874 33 1 -0.000000052 -0.000000598 0.000000584 34 1 0.000000033 -0.000001141 0.000000366 35 1 0.000000039 0.000000848 -0.000000996 36 1 0.000000059 0.000000583 -0.000001224 37 1 0.000000149 0.000000283 -0.000001680 38 1 -0.000000119 0.000000589 0.000000739 39 1 -0.000000091 0.000001090 0.000000224 40 1 0.000000154 -0.000000837 -0.000000362 41 1 -0.000000109 0.000001248 0.000000171 42 1 -0.000000131 -0.000001347 0.000001467 43 1 0.000000238 -0.000001430 -0.000000794 44 1 -0.000000342 0.000000404 0.000002446 45 1 0.000000175 -0.000000894 -0.000000684 46 1 -0.000000039 0.000000915 -0.000000137 47 1 0.000000130 -0.000000255 -0.000000426 48 1 -0.000000141 0.000001555 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002446 RMS 0.000000674 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 0.000000061 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 70 DE= -4.09D-12 DEPred=-6.39D-12 R= 6.40D-01 Trust test= 6.40D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00135 0.00246 0.00282 0.00316 0.00536 Eigenvalues --- 0.00665 0.00982 0.01255 0.01475 0.01504 Eigenvalues --- 0.01805 0.01893 0.02005 0.02058 0.02075 Eigenvalues --- 0.02136 0.02144 0.02172 0.02176 0.02183 Eigenvalues --- 0.02194 0.02210 0.02213 0.02233 0.02241 Eigenvalues --- 0.02249 0.02269 0.02279 0.02306 0.02448 Eigenvalues --- 0.02463 0.02519 0.02897 0.03485 0.03913 Eigenvalues --- 0.04856 0.04914 0.05511 0.05556 0.05633 Eigenvalues --- 0.05712 0.05865 0.06095 0.06557 0.06641 Eigenvalues --- 0.07398 0.08160 0.08368 0.09247 0.12956 Eigenvalues --- 0.14295 0.15097 0.15390 0.15968 0.15983 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16049 0.16083 0.16215 0.16830 0.17456 Eigenvalues --- 0.18119 0.19001 0.20212 0.21834 0.22087 Eigenvalues --- 0.22524 0.22730 0.23205 0.23829 0.24061 Eigenvalues --- 0.24462 0.24680 0.24792 0.24988 0.25008 Eigenvalues --- 0.25124 0.25612 0.25849 0.26620 0.27067 Eigenvalues --- 0.27743 0.29072 0.29383 0.31063 0.31359 Eigenvalues --- 0.32194 0.33102 0.33736 0.34446 0.34530 Eigenvalues --- 0.34540 0.34571 0.34787 0.35061 0.35280 Eigenvalues --- 0.35406 0.35420 0.35459 0.35518 0.35554 Eigenvalues --- 0.35580 0.35634 0.35822 0.35936 0.36040 Eigenvalues --- 0.36281 0.41066 0.41836 0.42469 0.42711 Eigenvalues --- 0.43040 0.44131 0.44973 0.45664 0.46381 Eigenvalues --- 0.46671 0.46804 0.47540 0.47655 0.47725 Eigenvalues --- 0.48934 0.49413 0.49772 0.51192 0.52499 Eigenvalues --- 0.53543 0.53873 0.55886 0.56918 0.60934 Eigenvalues --- 0.63750 0.66385 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.49001674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26108 0.73892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 -0.00000 0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 -0.00000 0.00000 2.49784 R14 2.55493 0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 -0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 -0.00000 0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 -0.00000 0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 -0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 0.00000 -0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 -0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R32 2.59409 -0.00000 -0.00000 0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 -0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 -0.00000 0.00000 0.00000 2.62056 R35 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R39 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 -0.00000 -0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 -0.00000 0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 -0.00000 0.00000 0.00000 2.04335 R43 2.61630 0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 0.00000 2.05071 R45 2.61806 0.00000 -0.00000 0.00000 0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 0.00000 2.04915 R47 2.64913 0.00000 -0.00000 0.00000 0.00000 2.64913 R48 2.04997 0.00000 -0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 -0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 -0.00000 0.00000 0.00000 2.70060 A1 1.56214 0.00000 0.00000 -0.00000 0.00000 1.56214 A2 1.87202 -0.00000 -0.00000 0.00000 0.00000 1.87202 A3 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 0.00000 -0.00000 0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 0.00000 -0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 -0.00000 -0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 -0.00000 0.00000 1.87352 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 -0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 0.00000 1.91959 A13 1.90674 -0.00000 0.00000 0.00000 0.00000 1.90674 A14 1.92575 -0.00000 -0.00000 0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 -0.00000 -0.00000 -0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 -0.00000 -0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 -0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 -0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 -0.00000 -0.00000 0.00000 0.00000 1.94468 A22 1.89453 0.00000 -0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 0.00000 -0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 -0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14875 -0.00000 -0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 -0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 -0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 -0.00000 0.00000 0.00000 0.00000 1.92120 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 -0.00000 0.00000 0.00000 1.89247 A36 1.98245 -0.00000 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1.92836 A55 2.14378 0.00000 0.00000 0.00000 0.00000 2.14378 A56 2.21103 -0.00000 -0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 -0.00000 -0.00000 -0.00000 -0.00000 1.92256 A58 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A59 2.25243 -0.00000 -0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 -0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 -0.00000 -0.00000 -0.00000 -0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 -0.00000 -0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 -0.00000 -0.00000 0.00000 0.00000 2.08308 A65 2.07336 0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 0.00000 0.00000 -0.00000 0.00000 2.00389 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 -0.00000 -0.00000 0.00000 0.00000 2.15671 A69 2.10936 0.00000 -0.00000 0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 -0.00000 -0.00000 -0.00000 2.10018 A71 2.07362 -0.00000 0.00000 -0.00000 0.00000 2.07362 A72 2.10870 0.00000 -0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.370138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722667 2.571857 2 9 0 -3.563211 -1.079033 1.751151 3 9 0 -7.003422 -1.085903 -1.415167 4 8 0 -0.861049 0.261821 -1.267193 5 7 0 -2.107419 2.032401 0.712558 6 7 0 1.542997 -1.031352 0.240429 7 7 0 -1.803216 2.730187 -0.401218 8 7 0 -3.486650 3.731692 0.713682 9 7 0 8.625024 0.979085 -1.666838 10 6 0 -1.548491 -0.219668 -0.143563 11 6 0 -0.888590 -1.574666 0.260126 12 6 0 -1.410699 0.799486 1.010320 13 6 0 -3.027495 -0.455814 -0.472251 14 6 0 -0.801806 -2.523284 -0.936542 15 6 0 0.472856 -1.397996 0.874654 16 6 0 -3.961874 -0.871110 0.476148 17 6 0 -3.506023 -0.266417 -1.770076 18 6 0 2.642429 -0.977844 1.065740 19 6 0 -5.299027 -1.089461 0.191714 20 6 0 -4.839472 -0.473298 -2.106981 21 6 0 -3.113890 2.640290 1.359478 22 6 0 2.393891 -1.320053 2.371693 23 6 0 -5.716082 -0.881634 -1.114393 24 6 0 3.935412 -0.568209 0.499880 25 6 0 -2.660008 3.737380 -0.356161 26 6 0 5.118496 -0.610043 1.251144 27 6 0 3.993895 -0.121251 -0.827465 28 6 0 6.324516 -0.212804 0.699312 29 6 0 5.195579 0.277609 -1.389820 30 6 0 6.370478 0.235310 -0.628199 31 6 0 7.613581 0.645426 -1.201623 32 1 0 -1.537099 -2.017814 1.022843 33 1 0 -0.349855 1.024247 1.148833 34 1 0 -1.820088 0.405593 1.940711 35 1 0 -0.139139 -2.106839 -1.696455 36 1 0 -1.790169 -2.680220 -1.376175 37 1 0 -0.406787 -3.491966 -0.619600 38 1 0 -1.040630 1.219528 -1.328218 39 1 0 -2.795523 0.044827 -2.527637 40 1 0 -5.988119 -1.409999 0.963779 41 1 0 -5.199833 -0.323434 -3.118368 42 1 0 -3.530524 2.262031 2.282766 43 1 0 3.076461 -1.352373 3.208768 44 1 0 -2.679234 4.499906 -1.122570 45 1 0 5.104004 -0.963529 2.277047 46 1 0 3.078103 -0.091515 -1.407361 47 1 0 7.235371 -0.249729 1.287325 48 1 0 5.231984 0.623924 -2.417310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609349 4.267314 6.290231 0.000000 5 N 5.067190 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325215 8.705472 3.118438 4.789053 7 N 5.928317 4.715976 6.529378 2.780364 1.349053 8 N 7.147299 4.921918 6.333158 4.780968 2.188577 9 N 9.349272 12.824647 15.766288 9.521542 11.043384 10 C 3.857281 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665179 2.951436 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915741 4.115205 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246462 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244198 9.960373 4.387905 5.634481 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657515 21 C 5.947499 3.766784 6.059012 4.199026 1.342021 22 C 1.712040 5.994183 10.134329 5.132101 5.852647 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619447 11.117261 5.178565 6.582113 25 C 7.068147 5.334264 6.576533 4.018177 2.086736 26 C 4.704933 8.708731 12.420811 6.546535 7.712745 27 C 4.969414 8.042167 11.055176 4.889845 6.651009 28 C 6.078748 9.981176 13.522842 7.464902 8.725747 29 C 6.287353 9.403328 12.274992 6.057889 7.799555 30 C 6.764199 10.298883 13.462025 7.259752 8.769373 31 C 8.189405 11.688170 14.720729 8.483560 10.004281 32 H 2.771391 2.348802 6.057477 3.301219 4.101924 33 H 3.280634 3.887445 7.436181 2.584530 2.072618 34 H 3.389964 2.297504 6.352434 3.351280 2.058501 35 H 4.375201 4.966552 6.945489 2.513159 5.177912 36 H 4.787011 3.935434 5.451731 3.087191 5.164518 37 H 3.825625 4.626632 7.066658 3.836229 5.931731 38 H 5.200450 4.596663 6.393548 0.976308 2.442041 39 H 6.453106 4.490037 4.496949 2.319051 3.863004 40 H 6.926577 2.570928 2.606772 5.836015 5.193560 41 H 8.345134 5.192463 2.595223 4.753359 5.457928 42 H 5.849393 3.383251 6.078190 4.871258 2.131552 43 H 2.448005 6.803279 11.093052 6.176069 6.675356 44 H 8.004604 6.337527 7.070040 4.613901 3.127819 45 H 4.437426 8.683924 12.658483 7.045920 7.964161 46 H 4.894124 7.420138 10.130450 3.957450 5.991220 47 H 6.781159 10.840307 14.517089 8.505249 9.634636 48 H 7.110464 9.880870 12.394876 6.211194 8.102266 6 7 8 9 10 6 N 0.000000 7 N 5.075237 0.000000 8 N 6.943192 2.253878 0.000000 9 N 7.604908 10.649711 12.646595 0.000000 10 C 3.219251 2.972023 4.483813 10.356533 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559357 2.423658 3.604913 10.388223 1.545674 13 C 4.661390 3.413870 4.376353 11.801151 1.533380 14 C 3.018149 5.374788 7.004024 10.082909 2.548136 15 C 1.296870 4.883672 6.482075 8.863833 2.551679 16 C 5.512245 4.289396 4.633362 12.901380 2.575429 17 C 5.488156 3.708498 4.706836 12.195255 2.545518 18 C 1.375774 5.972037 7.737525 6.862069 4.427308 19 C 6.842444 5.211715 5.176937 14.199024 3.864644 20 C 6.823318 4.731892 5.241012 13.549753 3.840560 21 C 6.034884 2.196816 1.321802 12.236025 3.590121 22 C 2.312933 6.458266 7.927793 7.773210 4.804137 23 C 7.385945 5.372559 5.440128 14.471862 4.330072 24 C 2.450605 6.680063 8.580318 5.392703 5.532512 25 C 6.384511 1.323087 1.352011 11.690937 4.115689 26 C 3.739417 7.861141 9.653397 4.830702 6.822486 27 C 2.824107 6.474479 8.554464 4.833492 5.585289 28 C 4.872732 8.713920 10.574415 3.508789 7.918000 29 C 4.208615 7.481684 9.577918 3.511396 6.876257 30 C 5.065917 8.548989 10.544587 2.591321 7.946820 31 C 6.460889 9.677962 11.679408 1.162226 9.263446 32 H 3.327503 4.964099 6.078910 10.930898 2.143352 33 H 2.938294 2.724913 4.166426 9.406300 2.157392 34 H 4.033127 3.299797 3.917393 11.065427 2.192924 35 H 2.781685 5.276704 7.148638 9.291628 2.821198 36 H 4.054894 5.497564 6.954003 11.043153 2.762617 37 H 3.255139 6.380666 7.965202 10.132157 3.498290 38 H 3.768587 1.929496 4.057503 9.674572 1.931998 39 H 5.257672 3.566159 4.957497 11.490984 2.703490 40 H 7.575244 6.042994 5.723363 15.039010 4.727938 41 H 7.566269 5.314557 5.836407 13.961739 4.710895 42 H 6.384209 3.225917 2.150315 12.845336 3.996793 43 H 3.356427 7.315090 8.668772 7.745565 5.823343 44 H 7.090826 2.102299 2.147998 11.852369 4.950901 45 H 4.102827 8.278064 9.914059 5.632544 7.118172 46 H 2.440298 5.727268 7.887441 5.655249 4.797810 47 H 5.840381 9.665771 11.451747 3.488294 8.899695 48 H 4.838609 7.615446 9.771178 3.493146 7.201140 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835544 4.483664 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426039 5.897964 4.273205 2.218127 19 C 4.437574 4.399697 2.449942 4.853226 5.820330 20 C 4.735576 4.805625 2.440473 4.677084 6.161659 21 C 4.891462 2.532061 3.598410 6.105730 5.422874 22 C 3.911294 4.562970 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184279 6.521188 24 C 4.933703 5.541845 7.031340 5.322299 3.580265 25 C 5.633433 3.472645 4.210866 6.556346 6.140182 26 C 6.164227 6.683948 8.327728 6.595183 4.727006 27 C 5.209023 5.782287 7.038325 5.364738 4.114000 28 C 7.353669 7.807369 9.428241 7.668038 5.973052 29 C 6.570414 7.048116 8.306550 6.634688 5.499054 30 C 7.533870 7.971810 9.424642 7.690682 6.301444 31 C 8.907997 9.292688 10.722742 8.996095 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832356 4.230106 3.105963 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740952 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634578 6.461601 41 H 5.618418 5.715290 3.426151 5.379809 7.019851 42 H 5.078497 2.872597 3.902542 6.380367 5.604072 43 H 4.946264 5.440430 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352373 6.866890 8.598703 6.902072 4.858292 46 H 4.551362 5.175752 6.187526 4.603137 3.701594 47 H 8.295139 8.713904 10.414653 8.643544 6.871712 48 H 7.033056 7.476945 8.553834 6.964497 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289152 6.805321 4.477672 4.968743 22 C 6.647585 7.285148 1.372732 7.999154 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903128 7.785803 1.469627 9.254271 9.154416 25 C 4.860635 4.329583 7.236780 5.528380 5.054230 26 C 9.117121 9.144844 2.510091 10.482224 10.509845 27 C 8.096663 7.560315 2.478797 9.398646 8.932495 28 C 10.309849 10.136087 3.778534 11.667602 11.514242 29 C 9.415961 8.726880 3.758258 10.700789 10.088629 30 C 10.449940 9.954943 4.270775 11.773047 11.329250 31 C 11.794318 11.171400 5.699850 13.102926 12.535938 32 H 2.737396 3.839850 4.307184 3.962917 4.804893 33 H 4.134195 4.488568 3.601254 5.466090 5.744531 34 H 2.891740 4.130849 4.753265 4.170994 5.125714 35 H 4.567333 3.837770 4.079396 5.587905 4.993007 36 H 3.379391 2.987601 5.339378 4.159432 3.834427 37 H 4.550626 4.618769 4.296383 5.510379 5.565371 38 H 4.019971 2.912290 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865559 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642321 4.776942 7.076955 4.328117 5.335284 43 H 7.565513 8.324499 2.218383 8.906208 9.575592 44 H 5.748816 4.880644 7.944466 6.311235 5.510758 45 H 9.243480 9.539274 2.743505 10.610728 10.878086 46 H 7.329164 6.596429 2.663010 8.586574 7.957589 47 H 11.243772 11.168058 4.655573 12.610180 12.544845 48 H 9.753679 8.807065 4.626348 10.983847 10.135800 21 22 23 24 25 21 C 0.000000 22 C 6.858903 0.000000 23 C 5.029452 8.838363 0.000000 24 C 7.792691 2.538749 9.790579 0.000000 25 C 2.086392 7.652497 5.590151 7.922782 0.000000 26 C 8.851474 3.030383 11.093133 1.402083 9.054758 27 C 7.932808 3.772499 9.743929 1.401797 7.706205 28 C 9.882281 4.412785 12.194788 2.423614 9.871153 29 C 9.065770 4.954892 10.976522 2.423714 8.645734 30 C 9.984390 5.218406 12.147793 2.801384 9.689592 31 C 11.207915 6.623961 13.417132 4.230478 10.762045 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810416 6.127884 4.617420 3.868192 34 H 2.646815 4.573972 5.115602 6.012493 4.133025 35 H 6.381466 4.856449 5.739531 4.877830 6.504311 36 H 6.127305 5.779526 4.326226 6.384547 6.556114 37 H 6.989258 4.637762 5.936941 5.353156 7.576929 38 H 3.679767 5.651084 5.130346 5.594546 3.147516 39 H 4.684811 7.266110 3.374203 7.405887 4.285863 40 H 4.982230 8.499906 2.161475 9.969969 6.270094 41 H 5.760723 9.423304 2.143365 9.828750 5.529078 42 H 1.081261 6.923722 5.118592 8.181023 3.146171 43 H 7.594846 1.080574 9.809186 2.948014 8.457031 44 H 3.131719 8.474574 6.179278 8.489504 1.081295 45 H 9.020157 2.735102 11.339437 2.163379 9.450514 46 H 7.311562 4.032209 8.834467 2.144710 6.977921 47 H 10.745447 5.075567 13.187406 3.407526 10.794286 48 H 9.379951 5.896472 11.127643 3.407679 8.730721 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806680 6.132902 8.072653 7.511249 8.386435 33 H 5.708260 4.907757 6.802910 6.144433 6.995937 34 H 7.046344 6.460864 8.261844 7.767136 8.585667 35 H 6.210593 4.666869 7.148839 5.851395 7.000139 36 H 7.675812 6.348606 8.731775 7.586145 8.698042 37 H 6.506452 5.547155 7.602820 6.796281 7.734597 38 H 6.923531 5.234013 7.772248 6.307243 7.508878 39 H 8.794302 7.001026 9.677536 8.075056 9.362678 40 H 11.139094 10.223015 12.373529 11.552599 12.568865 41 H 11.209045 9.477012 12.140739 10.555270 11.848428 42 H 9.171619 8.483540 10.283674 9.673194 10.517184 43 H 2.924594 4.318393 4.259794 5.319258 5.300340 44 H 9.620327 8.122366 10.324554 8.939345 10.016410 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311706 3.267959 0.000000 34 H 9.946150 2.606811 1.780840 0.000000 35 H 8.241631 3.058889 4.236007 4.729364 0.000000 36 H 9.976016 2.501622 4.708847 4.530438 1.776864 37 H 9.043399 2.479587 4.850441 4.872739 1.774776 38 H 8.674156 4.031669 2.578970 3.457737 3.465978 39 H 10.510399 4.294651 4.522941 4.587784 3.518083 40 H 13.925516 4.492717 6.144089 4.650081 6.463204 41 H 12.992158 5.782402 6.599056 6.127678 5.550945 42 H 11.787513 4.886534 3.596467 2.547343 6.813422 43 H 6.635375 5.148399 4.650945 5.354867 5.913587 44 H 10.991147 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840234 5.913434 7.066164 6.677307 46 H 4.599561 5.560271 4.419270 5.953905 3.807328 47 H 2.671930 8.952782 7.692714 9.102621 8.169161 48 H 2.674016 8.039523 6.635854 8.292873 6.068415 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971416 4.806462 0.000000 39 H 3.124497 4.674994 2.428617 0.000000 40 H 4.971080 6.163842 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390816 7.161700 4.508391 5.347542 4.611215 43 H 6.816814 5.600649 6.644498 8.326987 9.338625 44 H 7.239403 8.323882 3.672627 4.672844 7.087211 45 H 7.988910 6.719552 7.451189 9.300770 11.178516 46 H 5.513840 4.932352 4.323085 5.981062 9.463461 47 H 9.719150 8.517690 8.802953 10.735900 13.278238 48 H 7.830195 7.208887 6.394260 8.049124 11.893668 41 42 43 44 45 41 H 0.000000 42 H 6.216387 0.000000 43 H 10.468448 7.587730 0.000000 44 H 5.796657 4.162824 9.281039 0.000000 45 H 11.648575 9.217339 2.265002 10.098778 0.000000 46 H 8.456096 7.926549 4.785228 7.369477 4.294129 47 H 13.192796 11.099745 4.712144 11.254600 2.455969 48 H 10.498180 10.077483 6.340724 8.904323 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187787083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1450 728. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 817 239. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000228 -0.000001261 -0.000000827 2 9 0.000000130 -0.000001084 -0.000000358 3 9 -0.000000059 0.000000289 -0.000000177 4 8 -0.000000064 0.000000570 0.000000224 5 7 -0.000000179 -0.000000519 0.000001318 6 7 0.000000079 -0.000000035 -0.000000543 7 7 -0.000000096 0.000000053 0.000001419 8 7 -0.000000140 -0.000000687 0.000002095 9 7 -0.000000162 0.000001317 0.000000138 10 6 -0.000000059 -0.000000043 0.000000002 11 6 0.000000064 -0.000000190 -0.000000715 12 6 0.000000011 -0.000000617 0.000000498 13 6 -0.000000053 0.000000046 -0.000000038 14 6 0.000000090 0.000000415 -0.000001180 15 6 0.000000133 -0.000000405 -0.000000687 16 6 0.000000136 -0.000000454 -0.000000227 17 6 -0.000000013 0.000000676 0.000000164 18 6 0.000000081 -0.000000398 -0.000000578 19 6 0.000000096 -0.000000416 -0.000000203 20 6 -0.000000051 0.000000783 -0.000000001 21 6 -0.000000097 -0.000000784 0.000001453 22 6 0.000000183 -0.000001047 -0.000000713 23 6 -0.000000008 0.000000210 -0.000000096 24 6 0.000000073 -0.000000030 -0.000000410 25 6 -0.000000349 0.000000142 0.000002109 26 6 0.000000074 -0.000000328 -0.000000510 27 6 -0.000000046 0.000000626 -0.000000186 28 6 0.000000032 0.000000003 -0.000000315 29 6 -0.000000112 0.000000986 -0.000000090 30 6 -0.000000089 0.000000660 -0.000000112 31 6 -0.000000011 0.000001070 -0.000000031 32 1 0.000000169 -0.000000607 -0.000000888 33 1 0.000000009 -0.000000600 0.000000577 34 1 0.000000068 -0.000001075 0.000000328 35 1 0.000000036 0.000000834 -0.000000998 36 1 0.000000095 0.000000578 -0.000001207 37 1 0.000000172 0.000000278 -0.000001681 38 1 -0.000000144 0.000000607 0.000000713 39 1 -0.000000139 0.000001100 0.000000195 40 1 0.000000114 -0.000000840 -0.000000378 41 1 -0.000000147 0.000001255 0.000000121 42 1 -0.000000001 -0.000001347 0.000001305 43 1 0.000000221 -0.000001434 -0.000000780 44 1 -0.000000305 0.000000390 0.000002421 45 1 0.000000161 -0.000000836 -0.000000679 46 1 -0.000000067 0.000000867 -0.000000152 47 1 0.000000081 -0.000000217 -0.000000424 48 1 -0.000000143 0.000001499 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000669 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 0.000000024 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 DE= 4.09D-12 DEPred=-2.37D-11 R=-1.73D-01 Trust test=-1.73D-01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00126 0.00224 0.00301 0.00328 0.00535 Eigenvalues --- 0.00651 0.00984 0.01260 0.01454 0.01502 Eigenvalues --- 0.01805 0.01894 0.02014 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02183 Eigenvalues --- 0.02193 0.02210 0.02214 0.02237 0.02242 Eigenvalues --- 0.02249 0.02270 0.02280 0.02306 0.02450 Eigenvalues --- 0.02465 0.02518 0.02897 0.03499 0.03917 Eigenvalues --- 0.04872 0.04918 0.05526 0.05566 0.05636 Eigenvalues --- 0.05713 0.05860 0.06119 0.06562 0.06649 Eigenvalues --- 0.07347 0.08231 0.08373 0.09250 0.12936 Eigenvalues --- 0.14359 0.15057 0.15356 0.15968 0.15985 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16048 0.16079 0.16214 0.16850 0.17454 Eigenvalues --- 0.18115 0.19050 0.20086 0.21786 0.22086 Eigenvalues --- 0.22516 0.22739 0.23241 0.23844 0.24079 Eigenvalues --- 0.24473 0.24679 0.24787 0.24976 0.25009 Eigenvalues --- 0.25130 0.25607 0.25850 0.26623 0.27159 Eigenvalues --- 0.27725 0.29094 0.29386 0.31041 0.31434 Eigenvalues --- 0.32203 0.33090 0.33762 0.34450 0.34529 Eigenvalues --- 0.34532 0.34578 0.34787 0.35110 0.35273 Eigenvalues --- 0.35405 0.35418 0.35454 0.35530 0.35556 Eigenvalues --- 0.35587 0.35638 0.35816 0.35932 0.36039 Eigenvalues --- 0.36265 0.41062 0.41814 0.42474 0.42594 Eigenvalues --- 0.42994 0.44138 0.45026 0.45666 0.46400 Eigenvalues --- 0.46745 0.46899 0.47592 0.47656 0.47749 Eigenvalues --- 0.48913 0.49508 0.49801 0.51175 0.52674 Eigenvalues --- 0.53573 0.54009 0.55991 0.56920 0.60970 Eigenvalues --- 0.63745 0.66342 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-9.37922068D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72783 0.27217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 -0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 0.00000 -0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 -0.00000 0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 -0.00000 0.00000 -0.00000 2.89037 R20 2.84238 0.00000 -0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 -0.00000 0.00000 0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 0.00000 2.63832 R26 2.06147 -0.00000 -0.00000 0.00000 0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 -0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 0.00000 -0.00000 0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.870539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722660 2.571858 2 9 0 -3.563212 -1.079037 1.751148 3 9 0 -7.003419 -1.085906 -1.415173 4 8 0 -0.861048 0.261827 -1.267190 5 7 0 -2.107425 2.032401 0.712563 6 7 0 1.542999 -1.031350 0.240429 7 7 0 -1.803221 2.730191 -0.401211 8 7 0 -3.486661 3.731688 0.713688 9 7 0 8.625029 0.979070 -1.666844 10 6 0 -1.548491 -0.219665 -0.143561 11 6 0 -0.888588 -1.574663 0.260125 12 6 0 -1.410703 0.799487 1.010324 13 6 0 -3.027494 -0.455812 -0.472252 14 6 0 -0.801804 -2.523279 -0.936543 15 6 0 0.472857 -1.397992 0.874654 16 6 0 -3.961874 -0.871112 0.476146 17 6 0 -3.506022 -0.266414 -1.770076 18 6 0 2.642431 -0.977841 1.065740 19 6 0 -5.299026 -1.089465 0.191710 20 6 0 -4.839470 -0.473296 -2.106983 21 6 0 -3.113899 2.640286 1.359483 22 6 0 2.393891 -1.320047 2.371694 23 6 0 -5.716080 -0.881635 -1.114398 24 6 0 3.935414 -0.568209 0.499879 25 6 0 -2.660016 3.737381 -0.356153 26 6 0 5.118496 -0.610033 1.251147 27 6 0 3.993899 -0.121264 -0.827470 28 6 0 6.324517 -0.212799 0.699313 29 6 0 5.195583 0.277592 -1.389826 30 6 0 6.370481 0.235303 -0.628203 31 6 0 7.613585 0.645414 -1.201628 32 1 0 -1.537098 -2.017813 1.022842 33 1 0 -0.349858 1.024249 1.148838 34 1 0 -1.820092 0.405591 1.940714 35 1 0 -0.139138 -2.106832 -1.696456 36 1 0 -1.790166 -2.680217 -1.376176 37 1 0 -0.406782 -3.491961 -0.619603 38 1 0 -1.040632 1.219534 -1.328213 39 1 0 -2.795522 0.044833 -2.527637 40 1 0 -5.988119 -1.410005 0.963773 41 1 0 -5.199830 -0.323430 -3.118370 42 1 0 -3.530533 2.262023 2.282769 43 1 0 3.076461 -1.352367 3.208769 44 1 0 -2.679243 4.499909 -1.122561 45 1 0 5.104003 -0.963509 2.277053 46 1 0 3.078109 -0.091534 -1.407368 47 1 0 7.235371 -0.249716 1.287329 48 1 0 5.231991 0.623898 -2.417320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609346 4.267314 6.290231 0.000000 5 N 5.067186 3.588735 6.182383 2.933906 0.000000 6 N 2.560303 5.325217 8.705473 3.118439 4.789057 7 N 5.928313 4.715976 6.529378 2.780364 1.349053 8 N 7.147295 4.921916 6.333155 4.780967 2.188577 9 N 9.349272 12.824652 15.766288 9.521545 11.043398 10 C 3.857279 2.896126 5.667769 1.402481 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665176 2.951435 6.380926 2.403802 1.447121 13 C 5.008013 2.370424 4.134501 2.416696 2.905429 14 C 3.915742 4.115203 6.383977 2.805291 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246462 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244200 9.960373 4.387904 5.634484 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657514 21 C 5.947495 3.766782 6.059009 4.199025 1.342021 22 C 1.712040 5.994185 10.134329 5.132098 5.852646 23 C 7.483443 3.589590 1.337698 4.990209 4.985157 24 C 3.977949 7.619450 11.117261 5.178565 6.582120 25 C 7.068143 5.334263 6.576531 4.018177 2.086736 26 C 4.704933 8.708733 12.420811 6.546534 7.712747 27 C 4.969415 8.042172 11.055177 4.889849 6.651024 28 C 6.078748 9.981178 13.522842 7.464901 8.725751 29 C 6.287354 9.403333 12.274992 6.057894 7.799572 30 C 6.764199 10.298887 13.462026 7.259754 8.769385 31 C 8.189406 11.688174 14.720730 8.483563 10.004293 32 H 2.771392 2.348802 6.057478 3.301219 4.101923 33 H 3.280630 3.887446 7.436180 2.584529 2.072618 34 H 3.389961 2.297504 6.352435 3.351280 2.058501 35 H 4.375203 4.966551 6.945486 2.513159 5.177912 36 H 4.787012 3.935432 5.451729 3.087193 5.164518 37 H 3.825628 4.626631 7.066658 3.836229 5.931731 38 H 5.200447 4.596662 6.393547 0.976308 2.442041 39 H 6.453105 4.490037 4.496949 2.319051 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193559 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849390 3.383248 6.078186 4.871257 2.131552 43 H 2.448004 6.803281 11.093053 6.176067 6.675355 44 H 8.004600 6.337526 7.070039 4.613901 3.127819 45 H 4.437426 8.683925 12.658483 7.045917 7.964157 46 H 4.894125 7.420144 10.130451 3.957458 5.991241 47 H 6.781159 10.840309 14.517089 8.505248 9.634637 48 H 7.110465 9.880876 12.394877 6.211201 8.102288 6 7 8 9 10 6 N 0.000000 7 N 5.075241 0.000000 8 N 6.943197 2.253878 0.000000 9 N 7.604908 10.649725 12.646614 0.000000 10 C 3.219253 2.972023 4.483812 10.356537 0.000000 11 C 2.491624 4.450358 5.925627 10.037115 1.560273 12 C 3.559361 2.423658 3.604913 10.388232 1.545674 13 C 4.661391 3.413870 4.376350 11.801154 1.533380 14 C 3.018148 5.374789 7.004022 10.082905 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512246 4.289396 4.633360 12.901383 2.575429 17 C 5.488157 3.708498 4.706833 12.195256 2.545518 18 C 1.375774 5.972040 7.737529 6.862069 4.427309 19 C 6.842445 5.211715 5.176934 14.199027 3.864644 20 C 6.823318 4.731891 5.241009 13.549753 3.840559 21 C 6.034889 2.196816 1.321802 12.236041 3.590121 22 C 2.312933 6.458264 7.927793 7.773210 4.804137 23 C 7.385945 5.372559 5.440125 14.471863 4.330072 24 C 2.450605 6.680069 8.580327 5.392703 5.532514 25 C 6.384515 1.323087 1.352011 11.690955 4.115689 26 C 3.739417 7.861142 9.653400 4.830702 6.822486 27 C 2.824106 6.474495 8.554483 4.833492 5.585294 28 C 4.872732 8.713924 10.574421 3.508789 7.918001 29 C 4.208614 7.481702 9.577939 3.511396 6.876262 30 C 5.065917 8.549000 10.544602 2.591322 7.946823 31 C 6.460889 9.677975 11.679425 1.162226 9.263450 32 H 3.327502 4.964099 6.078909 10.930898 2.143352 33 H 2.938299 2.724913 4.166426 9.406312 2.157392 34 H 4.033131 3.299797 3.917393 11.065436 2.192924 35 H 2.781684 5.276705 7.148637 9.291624 2.821198 36 H 4.054893 5.497566 6.954002 11.043150 2.762618 37 H 3.255136 6.380667 7.965201 10.132149 3.498290 38 H 3.768589 1.929497 4.057503 9.674579 1.931998 39 H 5.257672 3.566159 4.957495 11.490985 2.703490 40 H 7.575245 6.042994 5.723360 15.039013 4.727937 41 H 7.566268 5.314556 5.836403 13.961739 4.710895 42 H 6.384214 3.225917 2.150315 12.845353 3.996792 43 H 3.356427 7.315089 8.668772 7.745566 5.823342 44 H 7.090831 2.102299 2.147998 11.852388 4.950901 45 H 4.102828 8.278059 9.914055 5.632544 7.118171 46 H 2.440297 5.727291 7.887465 5.655249 4.797817 47 H 5.840381 9.665772 11.451751 3.488295 8.899695 48 H 4.838609 7.615469 9.771205 3.493146 7.201147 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835542 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426042 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853224 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598408 6.105729 5.422875 22 C 3.911294 4.562969 6.182746 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184277 6.521188 24 C 4.933703 5.541850 7.031341 5.322297 3.580265 25 C 5.633433 3.472645 4.210865 6.556346 6.140182 26 C 6.164227 6.683949 8.327728 6.595184 4.727006 27 C 5.209023 5.782299 7.038329 5.364732 4.114000 28 C 7.353669 7.807373 9.428241 7.668038 5.973052 29 C 6.570414 7.048128 8.306554 6.634682 5.499054 30 C 7.533870 7.971819 9.424644 7.690678 6.301444 31 C 8.907997 9.292698 10.722745 8.996091 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105964 35 H 2.161734 4.170158 3.545017 1.090882 2.736348 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770822 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902540 6.380365 5.604073 43 H 4.946264 5.440429 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010324 7.272176 6.979243 45 H 6.352374 6.866888 8.598702 6.902075 4.858293 46 H 4.551361 5.175768 6.187530 4.603128 3.701593 47 H 8.295140 8.713905 10.414653 8.643545 6.871712 48 H 7.033056 7.476961 8.553839 6.964489 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631429 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718772 4.289150 6.805325 4.477669 4.968740 22 C 6.647586 7.285148 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903130 7.785804 1.469627 9.254273 9.154416 25 C 4.860634 4.329581 7.236783 5.528378 5.054229 26 C 9.117122 9.144844 2.510091 10.482225 10.509844 27 C 8.096666 7.560317 2.478797 9.398649 8.932496 28 C 10.309850 10.136086 3.778534 11.667603 11.514242 29 C 9.415965 8.726882 3.758258 10.700791 10.088630 30 C 10.449943 9.954944 4.270775 11.773049 11.329250 31 C 11.794321 11.171402 5.699850 13.102928 12.535939 32 H 2.737396 3.839851 4.307184 3.962918 4.804894 33 H 4.134195 4.488567 3.601258 5.466090 5.744530 34 H 2.891741 4.130849 4.753269 4.170995 5.125714 35 H 4.567331 3.837768 4.079396 5.587903 4.993004 36 H 3.379388 2.987601 5.339378 4.159430 3.834427 37 H 4.550625 4.618769 4.296380 5.510378 5.565371 38 H 4.019971 2.912290 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642318 4.776939 7.076960 4.328114 5.335280 43 H 7.565513 8.324498 2.218383 8.906209 9.575591 44 H 5.748815 4.880642 7.944470 6.311233 5.510757 45 H 9.243480 9.539273 2.743506 10.610728 10.878085 46 H 7.329169 6.596432 2.663010 8.586577 7.957591 47 H 11.243773 11.168058 4.655574 12.610181 12.544844 48 H 9.753684 8.807068 4.626348 10.983850 10.135801 21 22 23 24 25 21 C 0.000000 22 C 6.858904 0.000000 23 C 5.029449 8.838364 0.000000 24 C 7.792700 2.538749 9.790580 0.000000 25 C 2.086392 7.652497 5.590149 7.922789 0.000000 26 C 8.851477 3.030382 11.093133 1.402083 9.054760 27 C 7.932825 3.772500 9.743931 1.401797 7.706223 28 C 9.882288 4.412785 12.194788 2.423614 9.871158 29 C 9.065788 4.954893 10.976523 2.423714 8.645754 30 C 9.984403 5.218406 12.147794 2.801384 9.689605 31 C 11.207931 6.623962 13.417133 4.230478 10.762061 32 H 4.929251 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810415 6.127884 4.617426 3.868192 34 H 2.646815 4.573972 5.115602 6.012498 4.133025 35 H 6.381465 4.856451 5.739528 4.877829 6.504311 36 H 6.127303 5.779526 4.326225 6.384546 6.556115 37 H 6.989257 4.637763 5.936941 5.353152 7.576929 38 H 3.679766 5.651083 5.130345 5.594548 3.147516 39 H 4.684809 7.266109 3.374203 7.405887 4.285862 40 H 4.982227 8.499908 2.161475 9.969971 6.270092 41 H 5.760720 9.423304 2.143365 9.828750 5.529076 42 H 1.081261 6.923723 5.118588 8.181031 3.146171 43 H 7.594846 1.080574 9.809186 2.948014 8.457031 44 H 3.131719 8.474573 6.179277 8.489511 1.081295 45 H 9.020154 2.735102 11.339437 2.163380 9.450509 46 H 7.311584 4.032209 8.834469 2.144710 6.977945 47 H 10.745450 5.075567 13.187406 3.407526 10.794288 48 H 9.379975 5.896472 11.127645 3.407679 8.730748 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429096 32 H 6.806680 6.132901 8.072653 7.511248 8.386435 33 H 5.708261 4.907771 6.802914 6.144448 6.995947 34 H 7.046346 6.460875 8.261848 7.767147 8.585675 35 H 6.210594 4.666863 7.148839 5.851389 7.000136 36 H 7.675813 6.348601 8.731775 7.586140 8.698039 37 H 6.506452 5.547144 7.602818 6.796270 7.734590 38 H 6.923530 5.234022 7.772249 6.307252 7.508883 39 H 8.794301 7.001028 9.677535 8.075057 9.362678 40 H 11.139095 10.223018 12.373530 11.552602 12.568868 41 H 11.209044 9.477012 12.140738 10.555269 11.848427 42 H 9.171623 8.483556 10.283681 9.673212 10.517198 43 H 2.924594 4.318394 4.259794 5.319259 5.300341 44 H 9.620329 8.122385 10.324559 8.939366 10.016425 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149479 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311717 3.267958 0.000000 34 H 9.946159 2.606810 1.780840 0.000000 35 H 8.241627 3.058889 4.236009 4.729364 0.000000 36 H 9.976012 2.501621 4.708848 4.530437 1.776864 37 H 9.043391 2.479587 4.850441 4.872739 1.774776 38 H 8.674163 4.031669 2.578970 3.457737 3.465978 39 H 10.510399 4.294652 4.522940 4.587785 3.518081 40 H 13.925518 4.492717 6.144089 4.650081 6.463201 41 H 12.992158 5.782403 6.599055 6.127678 5.550943 42 H 11.787528 4.886532 3.596467 2.547342 6.813420 43 H 6.635376 5.148399 4.650944 5.354867 5.913588 44 H 10.991164 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840235 5.913430 7.066162 6.677311 46 H 4.599562 5.560270 4.419290 5.953919 3.807318 47 H 2.671930 8.952783 7.692715 9.102622 8.169163 48 H 2.674016 8.039522 6.635872 8.292887 6.068406 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971418 4.806463 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971077 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390813 7.161698 4.508390 5.347539 4.611211 43 H 6.816815 5.600650 6.644496 8.326986 9.338626 44 H 7.239404 8.323883 3.672628 4.672843 7.087209 45 H 7.988913 6.719557 7.451185 9.300768 11.178517 46 H 5.513833 4.932336 4.323099 5.981064 9.463465 47 H 9.719152 8.517690 8.802952 10.735899 13.278239 48 H 7.830188 7.208873 6.394273 8.049127 11.893671 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468447 7.587731 0.000000 44 H 5.796656 4.162823 9.281038 0.000000 45 H 11.648574 9.217337 2.265001 10.098773 0.000000 46 H 8.456097 7.926569 4.785229 7.369502 4.294129 47 H 13.192795 11.099749 4.712144 11.254602 2.455969 48 H 10.498180 10.077506 6.340725 8.904351 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186327961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3489 3064. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2800 2559. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000206 -0.000001244 -0.000000867 2 9 0.000000138 -0.000001087 -0.000000334 3 9 -0.000000019 0.000000294 -0.000000161 4 8 -0.000000088 0.000000586 0.000000199 5 7 -0.000000136 -0.000000492 0.000001206 6 7 0.000000069 -0.000000041 -0.000000557 7 7 -0.000000140 0.000000090 0.000001468 8 7 -0.000000166 -0.000000569 0.000002102 9 7 -0.000000116 0.000001340 0.000000118 10 6 0.000000006 -0.000000048 0.000000041 11 6 0.000000077 -0.000000161 -0.000000687 12 6 -0.000000007 -0.000000592 0.000000513 13 6 -0.000000021 0.000000062 -0.000000064 14 6 0.000000108 0.000000409 -0.000001192 15 6 0.000000123 -0.000000434 -0.000000662 16 6 0.000000064 -0.000000481 -0.000000181 17 6 -0.000000060 0.000000670 0.000000099 18 6 0.000000068 -0.000000385 -0.000000570 19 6 0.000000078 -0.000000407 -0.000000235 20 6 -0.000000088 0.000000764 0.000000045 21 6 -0.000000071 -0.000000883 0.000001525 22 6 0.000000194 -0.000001076 -0.000000698 23 6 0.000000005 0.000000230 -0.000000139 24 6 0.000000072 -0.000000022 -0.000000428 25 6 -0.000000275 0.000000014 0.000002045 26 6 0.000000143 -0.000000335 -0.000000503 27 6 -0.000000016 0.000000663 -0.000000241 28 6 0.000000054 0.000000038 -0.000000450 29 6 0.000000021 0.000000997 -0.000000003 30 6 0.000000002 0.000000701 -0.000000168 31 6 -0.000000300 0.000000968 0.000000099 32 1 0.000000165 -0.000000611 -0.000000892 33 1 -0.000000016 -0.000000592 0.000000580 34 1 0.000000069 -0.000001089 0.000000331 35 1 0.000000036 0.000000835 -0.000000995 36 1 0.000000086 0.000000583 -0.000001206 37 1 0.000000165 0.000000283 -0.000001679 38 1 -0.000000123 0.000000604 0.000000698 39 1 -0.000000124 0.000001093 0.000000207 40 1 0.000000121 -0.000000836 -0.000000375 41 1 -0.000000138 0.000001252 0.000000132 42 1 -0.000000029 -0.000001345 0.000001339 43 1 0.000000232 -0.000001430 -0.000000776 44 1 -0.000000313 0.000000399 0.000002421 45 1 0.000000151 -0.000000861 -0.000000675 46 1 -0.000000075 0.000000881 -0.000000139 47 1 0.000000043 -0.000000239 -0.000000432 48 1 -0.000000170 0.000001506 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000669 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 0.000000021 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 72 DE= 3.59D-11 DEPred=-2.87D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00132 0.00234 0.00292 0.00321 0.00537 Eigenvalues --- 0.00657 0.00982 0.01255 0.01461 0.01503 Eigenvalues --- 0.01806 0.01894 0.02008 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02174 0.02176 0.02183 Eigenvalues --- 0.02193 0.02210 0.02214 0.02234 0.02241 Eigenvalues --- 0.02249 0.02270 0.02279 0.02306 0.02450 Eigenvalues --- 0.02464 0.02519 0.02897 0.03493 0.03916 Eigenvalues --- 0.04861 0.04917 0.05520 0.05562 0.05634 Eigenvalues --- 0.05713 0.05865 0.06103 0.06559 0.06643 Eigenvalues --- 0.07366 0.08174 0.08370 0.09249 0.12945 Eigenvalues --- 0.14315 0.15090 0.15333 0.15969 0.15983 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16016 Eigenvalues --- 0.16053 0.16077 0.16212 0.16833 0.17455 Eigenvalues --- 0.18128 0.19016 0.20144 0.21814 0.22088 Eigenvalues --- 0.22523 0.22733 0.23228 0.23850 0.24057 Eigenvalues --- 0.24502 0.24677 0.24790 0.24994 0.25006 Eigenvalues --- 0.25123 0.25614 0.25849 0.26617 0.27106 Eigenvalues --- 0.27733 0.29090 0.29391 0.31068 0.31410 Eigenvalues --- 0.32220 0.33092 0.33733 0.34445 0.34530 Eigenvalues --- 0.34541 0.34576 0.34788 0.35058 0.35287 Eigenvalues --- 0.35405 0.35418 0.35452 0.35527 0.35556 Eigenvalues --- 0.35585 0.35637 0.35824 0.35934 0.36043 Eigenvalues --- 0.36270 0.40976 0.41800 0.42473 0.42654 Eigenvalues --- 0.43002 0.44139 0.45009 0.45668 0.46403 Eigenvalues --- 0.46723 0.46833 0.47561 0.47657 0.47728 Eigenvalues --- 0.48937 0.49433 0.49778 0.51191 0.52563 Eigenvalues --- 0.53557 0.53972 0.55960 0.56945 0.60966 Eigenvalues --- 0.63735 0.66397 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.60219677D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32413066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96766 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 -0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 -0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 -0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 -0.00000 0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15840 -0.00000 0.00000 -0.00000 -0.00000 2.15840 A42 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 -0.00000 0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00019 0.00000 0.00000 0.00000 0.00000 2.00019 A46 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A50 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06781 -0.00000 0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A53 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 -0.00000 0.00000 0.00000 0.00000 1.92836 A55 2.14378 0.00000 0.00000 0.00000 0.00000 2.14378 A56 2.21103 -0.00000 0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A58 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A59 2.25243 -0.00000 0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 -0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 0.00000 0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 -0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 -0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A71 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 -0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A79 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A80 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A81 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A82 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D2 3.12627 -0.00000 0.00000 -0.00000 -0.00000 3.12627 D3 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D5 -2.79521 -0.00000 0.00000 0.00000 0.00000 -2.79521 D6 -0.71522 0.00000 0.00000 0.00000 0.00000 -0.71522 D7 1.40802 0.00000 0.00000 0.00000 0.00000 1.40802 D8 3.10170 -0.00000 0.00000 0.00000 0.00000 3.10170 D9 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D10 -0.99481 0.00000 0.00000 0.00000 0.00000 -0.99481 D11 1.08858 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-0.00000 3.13886 D30 -0.90634 0.00000 0.00000 0.00000 0.00000 -0.90633 D31 1.25681 0.00000 0.00000 0.00000 0.00000 1.25682 D32 -2.97677 0.00000 0.00000 0.00000 0.00000 -2.97677 D33 -2.97694 0.00000 0.00000 0.00000 0.00000 -2.97694 D34 -0.81379 0.00000 0.00000 0.00000 0.00000 -0.81379 D35 1.23581 0.00000 0.00000 0.00000 0.00000 1.23581 D36 1.19012 0.00000 0.00000 0.00000 0.00000 1.19012 D37 -2.92991 -0.00000 0.00000 0.00000 0.00000 -2.92991 D38 -0.88031 0.00000 0.00000 0.00000 0.00000 -0.88031 D39 1.17239 -0.00000 0.00000 -0.00000 -0.00000 1.17239 D40 -0.91191 0.00000 0.00000 -0.00000 -0.00000 -0.91191 D41 -3.01261 0.00000 0.00000 -0.00000 -0.00000 -3.01261 D42 -3.05965 -0.00000 0.00000 -0.00000 -0.00000 -3.05965 D43 1.13923 -0.00000 0.00000 -0.00000 -0.00000 1.13923 D44 -0.96147 -0.00000 0.00000 -0.00000 -0.00000 -0.96147 D45 -0.95496 -0.00000 0.00000 -0.00000 -0.00000 -0.95496 D46 -3.03926 0.00000 0.00000 -0.00000 -0.00000 -3.03926 D47 1.14323 0.00000 0.00000 -0.00000 -0.00000 1.14323 D48 -3.08486 0.00000 0.00000 0.00000 0.00000 -3.08486 D49 0.06345 0.00000 0.00000 0.00000 0.00000 0.06346 D50 1.13851 0.00000 0.00000 0.00000 0.00000 1.13851 D51 -1.99636 0.00000 0.00000 0.00000 0.00000 -1.99636 D52 -0.97386 0.00000 0.00000 0.00000 0.00000 -0.97386 D53 2.17445 0.00000 0.00000 0.00000 0.00000 2.17445 D54 1.12449 0.00000 0.00000 0.00000 0.00000 1.12449 D55 -0.97662 0.00000 0.00000 0.00000 0.00000 -0.97662 D56 -3.06792 0.00000 0.00000 0.00000 0.00000 -3.06792 D57 -1.06613 -0.00000 0.00000 0.00000 0.00000 -1.06613 D58 3.11594 -0.00000 0.00000 0.00000 0.00000 3.11594 D59 1.02464 -0.00000 0.00000 0.00000 0.00000 1.02464 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06425 0.00000 0.00000 0.00000 0.00000 1.06425 D62 -1.02705 0.00000 0.00000 0.00000 0.00000 -1.02705 D63 1.93085 0.00000 0.00000 0.00001 0.00001 1.93086 D64 -1.23522 0.00000 0.00000 0.00001 0.00001 -1.23521 D65 -2.17801 0.00000 0.00000 0.00001 0.00001 -2.17800 D66 0.93910 0.00000 0.00000 0.00001 0.00001 0.93911 D67 -0.10772 0.00000 0.00000 0.00001 0.00001 -0.10771 D68 3.00939 0.00000 0.00000 0.00001 0.00001 3.00940 D69 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D70 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D71 3.13637 0.00000 0.00000 -0.00000 -0.00000 3.13637 D72 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D73 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D74 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D75 0.00382 0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13901 -0.00000 0.00000 0.00000 0.00000 -3.13901 D78 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D79 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D80 -3.13916 0.00000 0.00000 0.00000 0.00000 -3.13916 D81 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D82 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D83 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00866 -0.00000 0.00000 0.00000 0.00000 -0.00866 D85 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13445 0.00000 0.00000 0.00000 0.00000 -3.13444 D87 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D88 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D89 -3.03702 0.00000 0.00000 0.00003 0.00003 -3.03700 D90 0.10536 0.00000 0.00000 0.00003 0.00003 0.10539 D91 0.11034 0.00000 0.00000 0.00003 0.00003 0.11037 D92 -3.03046 0.00000 0.00000 0.00003 0.00003 -3.03042 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D99 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D102 0.01416 0.00000 0.00000 0.00000 0.00000 0.01417 D103 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D104 -3.12822 0.00000 0.00000 0.00000 0.00000 -3.12822 D105 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D106 -0.00285 -0.00000 0.00000 -0.00000 -0.00000 -0.00285 D107 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D109 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D111 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D112 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13968 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.744409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722671 2.571858 2 9 0 -3.563210 -1.079026 1.751154 3 9 0 -7.003424 -1.085903 -1.415159 4 8 0 -0.861049 0.261813 -1.267198 5 7 0 -2.107415 2.032402 0.712549 6 7 0 1.542996 -1.031353 0.240430 7 7 0 -1.803211 2.730184 -0.401230 8 7 0 -3.486642 3.731696 0.713669 9 7 0 8.625019 0.979101 -1.666831 10 6 0 -1.548491 -0.219671 -0.143564 11 6 0 -0.888591 -1.574668 0.260128 12 6 0 -1.410696 0.799487 1.010314 13 6 0 -3.027495 -0.455816 -0.472250 14 6 0 -0.801808 -2.523290 -0.936537 15 6 0 0.472855 -1.397998 0.874656 16 6 0 -3.961874 -0.871108 0.476151 17 6 0 -3.506025 -0.266424 -1.770075 18 6 0 2.642428 -0.977846 1.065741 19 6 0 -5.299028 -1.089458 0.191720 20 6 0 -4.839475 -0.473304 -2.106978 21 6 0 -3.113883 2.640296 1.359469 22 6 0 2.393891 -1.320058 2.371694 23 6 0 -5.716084 -0.881635 -1.114388 24 6 0 3.935410 -0.568209 0.499881 25 6 0 -2.660001 3.737378 -0.356175 26 6 0 5.118499 -0.610068 1.251138 27 6 0 3.993888 -0.121223 -0.827454 28 6 0 6.324518 -0.212825 0.699306 29 6 0 5.195571 0.277641 -1.389807 30 6 0 6.370475 0.235318 -0.628195 31 6 0 7.613576 0.645438 -1.201618 32 1 0 -1.537101 -2.017814 1.022846 33 1 0 -0.349851 1.024246 1.148826 34 1 0 -1.820085 0.405597 1.940707 35 1 0 -0.139139 -2.106848 -1.696450 36 1 0 -1.790170 -2.680225 -1.376170 37 1 0 -0.406791 -3.491972 -0.619592 38 1 0 -1.040629 1.219521 -1.328225 39 1 0 -2.795525 0.044816 -2.527638 40 1 0 -5.988120 -1.409992 0.963787 41 1 0 -5.199836 -0.323443 -3.118365 42 1 0 -3.530517 2.262040 2.282758 43 1 0 3.076461 -1.352376 3.208768 44 1 0 -2.679226 4.499902 -1.122587 45 1 0 5.104011 -0.963578 2.277032 46 1 0 3.078093 -0.091468 -1.407344 47 1 0 7.235377 -0.249769 1.287313 48 1 0 5.231973 0.623979 -2.417291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734561 4.675539 0.000000 4 O 4.609352 4.267314 6.290231 0.000000 5 N 5.067195 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325213 8.705472 3.118438 4.789048 7 N 5.928322 4.715977 6.529379 2.780363 1.349053 8 N 7.147304 4.921919 6.333161 4.780968 2.188577 9 N 9.349271 12.824642 15.766287 9.521539 11.043370 10 C 3.857283 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665184 2.951435 6.380926 2.403802 1.447121 13 C 5.008015 2.370424 4.134501 2.416696 2.905430 14 C 3.915738 4.115206 6.383980 2.805289 5.017810 15 C 1.748805 4.142441 7.825306 3.020234 4.295546 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246464 3.614229 3.609614 2.743686 3.661165 18 C 2.536726 6.244195 9.960372 4.387906 5.634478 19 C 6.523756 2.333454 2.342443 4.863129 4.494849 20 C 7.389499 4.108642 2.352991 4.132009 4.657515 21 C 5.947504 3.766785 6.059014 4.199026 1.342021 22 C 1.712040 5.994182 10.134329 5.132104 5.852649 23 C 7.483443 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619444 11.117261 5.178565 6.582107 25 C 7.068152 5.334264 6.576535 4.018176 2.086736 26 C 4.704933 8.708732 12.420812 6.546540 7.712752 27 C 4.969414 8.042160 11.055175 4.889837 6.650985 28 C 6.078748 9.981175 13.522843 7.464905 8.725750 29 C 6.287353 9.403320 12.274990 6.057882 7.799531 30 C 6.764199 10.298879 13.462025 7.259750 8.769362 31 C 8.189405 11.688165 14.720729 8.483558 10.004267 32 H 2.771391 2.348802 6.057476 3.301219 4.101925 33 H 3.280640 3.887445 7.436181 2.584531 2.072618 34 H 3.389969 2.297503 6.352434 3.351280 2.058501 35 H 4.375198 4.966554 6.945492 2.513159 5.177912 36 H 4.787009 3.935437 5.451734 3.087188 5.164518 37 H 3.825621 4.626633 7.066659 3.836228 5.931731 38 H 5.200453 4.596663 6.393549 0.976308 2.442041 39 H 6.453107 4.490037 4.496949 2.319051 3.863005 40 H 6.926576 2.570928 2.606772 5.836015 5.193560 41 H 8.345135 5.192463 2.595223 4.753359 5.457928 42 H 5.849398 3.383252 6.078191 4.871258 2.131552 43 H 2.448005 6.803278 11.093052 6.176072 6.675358 44 H 8.004609 6.337528 7.070043 4.613900 3.127819 45 H 4.437425 8.683928 12.658484 7.045928 7.964180 46 H 4.894124 7.420127 10.130447 3.957435 5.991182 47 H 6.781159 10.840309 14.517091 8.505255 9.634646 48 H 7.110464 9.880860 12.394874 6.211183 8.102231 6 7 8 9 10 6 N 0.000000 7 N 5.075232 0.000000 8 N 6.943187 2.253878 0.000000 9 N 7.604908 10.649695 12.646576 0.000000 10 C 3.219250 2.972023 4.483813 10.356529 0.000000 11 C 2.491625 4.450357 5.925628 10.037115 1.560273 12 C 3.559353 2.423657 3.604913 10.388212 1.545674 13 C 4.661389 3.413870 4.376354 11.801148 1.533380 14 C 3.018151 5.374788 7.004024 10.082913 2.548136 15 C 1.296870 4.883671 6.482075 8.863832 2.551679 16 C 5.512244 4.289397 4.633364 12.901376 2.575429 17 C 5.488156 3.708500 4.706838 12.195254 2.545518 18 C 1.375774 5.972035 7.737522 6.862069 4.427307 19 C 6.842444 5.211716 5.176939 14.199022 3.864644 20 C 6.823318 4.731893 5.241014 13.549753 3.840560 21 C 6.034880 2.196816 1.321802 12.236008 3.590122 22 C 2.312933 6.458268 7.927795 7.773209 4.804139 23 C 7.385945 5.372560 5.440131 14.471860 4.330072 24 C 2.450605 6.680057 8.580311 5.392702 5.532510 25 C 6.384506 1.323087 1.352011 11.690919 4.115690 26 C 3.739416 7.861149 9.653405 4.830702 6.822489 27 C 2.824108 6.474453 8.554436 4.833491 5.585281 28 C 4.872731 8.713923 10.574418 3.508789 7.918001 29 C 4.208616 7.481658 9.577887 3.511396 6.876250 30 C 5.065918 8.548977 10.544572 2.591321 7.946817 31 C 6.460888 9.677947 11.679390 1.162226 9.263442 32 H 3.327503 4.964100 6.078911 10.930898 2.143353 33 H 2.938289 2.724913 4.166425 9.406288 2.157392 34 H 4.033123 3.299797 3.917393 11.065416 2.192923 35 H 2.781685 5.276704 7.148639 9.291632 2.821199 36 H 4.054895 5.497563 6.954004 11.043157 2.762617 37 H 3.255143 6.380666 7.965202 10.132166 3.498290 38 H 3.768584 1.929496 4.057503 9.674564 1.931998 39 H 5.257672 3.566160 4.957499 11.490984 2.703490 40 H 7.575243 6.042995 5.723365 15.039007 4.727938 41 H 7.566269 5.314558 5.836409 13.961740 4.710895 42 H 6.384205 3.225917 2.150315 12.845320 3.996794 43 H 3.356427 7.315093 8.668773 7.745563 5.823344 44 H 7.090822 2.102299 2.147998 11.852349 4.950901 45 H 4.102824 8.278084 9.914082 5.632544 7.118178 46 H 2.440301 5.727226 7.887397 5.655249 4.797797 47 H 5.840380 9.665783 11.451760 3.488294 8.899699 48 H 4.838611 7.615406 9.771133 3.493145 7.201129 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835545 4.483664 17 C 3.561487 3.641034 1.396141 3.619533 4.909842 18 C 3.670600 4.426037 5.897963 4.273205 2.218127 19 C 4.437574 4.399696 2.449942 4.853228 5.820329 20 C 4.735576 4.805625 2.440473 4.677085 6.161660 21 C 4.891462 2.532061 3.598411 6.105731 5.422873 22 C 3.911295 4.562971 6.182747 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184280 6.521188 24 C 4.933703 5.541840 7.031339 5.322300 3.580265 25 C 5.633433 3.472645 4.210867 6.556346 6.140181 26 C 6.164226 6.683953 8.327730 6.595178 4.727005 27 C 5.209025 5.782269 7.038320 5.364749 4.114001 28 C 7.353668 7.807371 9.428242 7.668035 5.973051 29 C 6.570416 7.048097 8.306545 6.634699 5.499055 30 C 7.533870 7.971802 9.424640 7.690685 6.301444 31 C 8.907997 9.292679 10.722740 8.996099 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572796 34 H 2.759253 1.090128 2.832355 4.230106 3.105961 35 H 2.161734 4.170158 3.545021 1.090882 2.736346 36 H 2.170846 4.236473 2.701119 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736254 3.770820 3.740952 39 H 3.745767 3.873550 2.128160 3.619624 4.933521 40 H 5.150480 5.082988 3.426069 5.634580 6.461601 41 H 5.618418 5.715291 3.426151 5.379809 7.019851 42 H 5.078498 2.872597 3.902543 6.380368 5.604072 43 H 4.946264 5.440432 7.184150 5.796169 3.496988 44 H 6.482182 4.455503 5.010326 7.272175 6.979242 45 H 6.352370 6.866905 8.598708 6.902060 4.858290 46 H 4.551365 5.175723 6.187517 4.603156 3.701595 47 H 8.295138 8.713911 10.414656 8.643538 6.871711 48 H 7.033059 7.476920 8.553827 6.964513 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631426 6.808190 0.000000 19 C 1.384398 2.782244 7.990187 0.000000 20 C 2.756989 1.390824 8.142456 2.423808 0.000000 21 C 3.718776 4.289153 6.805318 4.477673 4.968745 22 C 6.647585 7.285150 1.372732 7.999154 8.549683 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903127 7.785803 1.469627 9.254270 9.154416 25 C 4.860636 4.329584 7.236777 5.528381 5.054233 26 C 9.117122 9.144847 2.510091 10.482225 10.509847 27 C 8.096658 7.560312 2.478797 9.398642 8.932494 28 C 10.309849 10.136089 3.778534 11.667602 11.514244 29 C 9.415956 8.726877 3.758258 10.700785 10.088627 30 C 10.449937 9.954943 4.270775 11.773045 11.329250 31 C 11.794315 11.171400 5.699849 13.102923 12.535938 32 H 2.737395 3.839849 4.307184 3.962917 4.804892 33 H 4.134194 4.488568 3.601252 5.466090 5.744531 34 H 2.891739 4.130849 4.753263 4.170993 5.125713 35 H 4.567336 3.837773 4.079395 5.587909 4.993010 36 H 3.379393 2.987600 5.339378 4.159435 3.834428 37 H 4.550626 4.618769 4.296384 5.510380 5.565371 38 H 4.019972 2.912291 4.911660 5.076965 4.231234 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865558 8.641962 1.083364 3.409746 41 H 3.840968 2.165672 8.912694 3.399011 1.084077 42 H 3.642322 4.776943 7.076952 4.328118 5.335285 43 H 7.565512 8.324500 2.218383 8.906207 9.575592 44 H 5.748817 4.880645 7.944464 6.311236 5.510760 45 H 9.243484 9.539278 2.743505 10.610730 10.878089 46 H 7.329156 6.596423 2.663010 8.586567 7.957585 47 H 11.243774 11.168062 4.655573 12.610182 12.544848 48 H 9.753671 8.807060 4.626348 10.983841 10.135797 21 22 23 24 25 21 C 0.000000 22 C 6.858905 0.000000 23 C 5.029454 8.838363 0.000000 24 C 7.792685 2.538748 9.790579 0.000000 25 C 2.086392 7.652500 5.590153 7.922775 0.000000 26 C 8.851481 3.030383 11.093134 1.402083 9.054767 27 C 7.932782 3.772498 9.743927 1.401797 7.706176 28 C 9.882284 4.412785 12.194789 2.423614 9.871157 29 C 9.065743 4.954891 10.976520 2.423714 8.645704 30 C 9.984377 5.218405 12.147792 2.801384 9.689578 31 C 11.207900 6.623960 13.417131 4.230478 10.762029 32 H 4.929254 4.214137 4.829345 5.685352 6.023690 33 H 3.208716 3.810418 6.127884 4.617414 3.868192 34 H 2.646815 4.573973 5.115601 6.012488 4.133025 35 H 6.381467 4.856447 5.739534 4.877831 6.504311 36 H 6.127306 5.779525 4.326228 6.384548 6.556114 37 H 6.989259 4.637761 5.936941 5.353160 7.576929 38 H 3.679767 5.651087 5.130347 5.594543 3.147516 39 H 4.684812 7.266112 3.374203 7.405888 4.285865 40 H 4.982231 8.499905 2.161475 9.969968 6.270095 41 H 5.760724 9.423305 2.143365 9.828751 5.529081 42 H 1.081261 6.923723 5.118593 8.181017 3.146171 43 H 7.594847 1.080574 9.809186 2.948013 8.457034 44 H 3.131719 8.474576 6.179280 8.489497 1.081295 45 H 9.020179 2.735103 11.339440 2.163379 9.450537 46 H 7.311523 4.032207 8.834462 2.144710 6.977876 47 H 10.745458 5.075567 13.187408 3.407525 10.794299 48 H 9.379912 5.896470 11.127639 3.407679 8.730676 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806679 6.132904 8.072652 7.511250 8.386435 33 H 5.708266 4.907734 6.802913 6.144411 6.995927 34 H 7.046349 6.460847 8.261845 7.767119 8.585658 35 H 6.210586 4.666880 7.148835 5.851406 7.000142 36 H 7.675807 6.348615 8.731772 7.586155 8.698045 37 H 6.506445 5.547173 7.602817 6.796299 7.734604 38 H 6.923536 5.233997 7.772251 6.307227 7.508872 39 H 8.794305 7.001024 9.677538 8.075054 9.362678 40 H 11.139094 10.223011 12.373528 11.552595 12.568863 41 H 11.209048 9.477011 12.140741 10.555269 11.848429 42 H 9.171626 8.483516 10.283676 9.673169 10.517171 43 H 2.924595 4.318391 4.259794 5.319256 5.300338 44 H 9.620336 8.122337 10.324558 8.939313 10.016396 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311694 3.267960 0.000000 34 H 9.946140 2.606812 1.780840 0.000000 35 H 8.241634 3.058889 4.236006 4.729363 0.000000 36 H 9.976019 2.501622 4.708846 4.530438 1.776864 37 H 9.043407 2.479586 4.850440 4.872738 1.774776 38 H 8.674149 4.031669 2.578970 3.457737 3.465978 39 H 10.510398 4.294650 4.522941 4.587784 3.518085 40 H 13.925513 4.492716 6.144088 4.650080 6.463207 41 H 12.992159 5.782400 6.599056 6.127678 5.550949 42 H 11.787498 4.886536 3.596467 2.547343 6.813423 43 H 6.635373 5.148400 4.650948 5.354868 5.913585 44 H 10.991129 6.956145 4.760828 5.185097 7.101444 45 H 4.581250 6.840231 5.913452 7.066177 6.677294 46 H 4.599561 5.560274 4.419234 5.953879 3.807350 47 H 2.671930 8.952781 7.692722 9.102627 8.169153 48 H 2.674015 8.039525 6.635824 8.292850 6.068432 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971414 4.806462 0.000000 39 H 3.124495 4.674994 2.428618 0.000000 40 H 4.971083 6.163843 6.053538 4.949664 0.000000 41 H 4.496163 6.265519 4.783759 2.503055 4.297202 42 H 6.390818 7.161701 4.508391 5.347543 4.611216 43 H 6.816814 5.600648 6.644501 8.326989 9.338623 44 H 7.239402 8.323882 3.672627 4.672845 7.087212 45 H 7.988898 6.719535 7.451201 9.300774 11.178518 46 H 5.513857 4.932382 4.323057 5.981056 9.463455 47 H 9.719144 8.517681 8.802961 10.735904 13.278239 48 H 7.830210 7.208913 6.394237 8.049120 11.893662 41 42 43 44 45 41 H 0.000000 42 H 6.216389 0.000000 43 H 10.468449 7.587731 0.000000 44 H 5.796660 4.162823 9.281042 0.000000 45 H 11.648577 9.217360 2.265006 10.098802 0.000000 46 H 8.456094 7.926512 4.785226 7.369429 4.294129 47 H 13.192799 11.099755 4.712145 11.254614 2.455969 48 H 10.498179 10.077447 6.340721 8.904274 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757830 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8189247351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3489 3064. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1636 1443. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000257 -0.000001267 -0.000000832 2 9 0.000000159 -0.000001101 -0.000000267 3 9 0.000000039 0.000000306 -0.000000159 4 8 -0.000000056 0.000000557 0.000000269 5 7 0.000000001 -0.000000448 0.000001087 6 7 0.000000018 -0.000000028 -0.000000527 7 7 -0.000000277 0.000000124 0.000001526 8 7 -0.000000225 -0.000000571 0.000002055 9 7 -0.000000156 0.000001315 0.000000134 10 6 -0.000000009 -0.000000001 -0.000000040 11 6 0.000000140 -0.000000209 -0.000000726 12 6 0.000000013 -0.000000625 0.000000534 13 6 0.000000081 0.000000048 0.000000025 14 6 0.000000085 0.000000442 -0.000001145 15 6 0.000000099 -0.000000412 -0.000000704 16 6 0.000000040 -0.000000467 -0.000000244 17 6 -0.000000124 0.000000687 0.000000014 18 6 0.000000202 -0.000000407 -0.000000536 19 6 0.000000015 -0.000000417 -0.000000303 20 6 -0.000000066 0.000000772 0.000000045 21 6 -0.000000166 -0.000000832 0.000001532 22 6 0.000000135 -0.000001025 -0.000000770 23 6 -0.000000029 0.000000200 -0.000000069 24 6 0.000000021 -0.000000032 -0.000000427 25 6 -0.000000130 -0.000000015 0.000002042 26 6 0.000000038 -0.000000337 -0.000000501 27 6 -0.000000034 0.000000620 -0.000000158 28 6 0.000000044 0.000000017 -0.000000338 29 6 -0.000000153 0.000000980 -0.000000111 30 6 -0.000000073 0.000000658 -0.000000105 31 6 0.000000013 0.000001081 -0.000000037 32 1 0.000000153 -0.000000601 -0.000000883 33 1 0.000000003 -0.000000623 0.000000568 34 1 0.000000056 -0.000001071 0.000000359 35 1 0.000000034 0.000000831 -0.000001008 36 1 0.000000074 0.000000566 -0.000001220 37 1 0.000000177 0.000000272 -0.000001689 38 1 -0.000000177 0.000000602 0.000000719 39 1 -0.000000133 0.000001107 0.000000191 40 1 0.000000132 -0.000000833 -0.000000375 41 1 -0.000000120 0.000001255 0.000000144 42 1 -0.000000023 -0.000001382 0.000001380 43 1 0.000000218 -0.000001440 -0.000000768 44 1 -0.000000332 0.000000403 0.000002445 45 1 0.000000167 -0.000000837 -0.000000666 46 1 -0.000000067 0.000000867 -0.000000155 47 1 0.000000080 -0.000000225 -0.000000407 48 1 -0.000000146 0.000001500 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002445 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000024 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 73 DE= 1.18D-11 DEPred=-3.74D-12 R=-3.16D+00 Trust test=-3.16D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00221 0.00294 0.00324 0.00535 Eigenvalues --- 0.00651 0.00983 0.01262 0.01453 0.01502 Eigenvalues --- 0.01805 0.01894 0.02012 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02193 0.02210 0.02214 0.02235 0.02242 Eigenvalues --- 0.02249 0.02270 0.02280 0.02306 0.02450 Eigenvalues --- 0.02463 0.02518 0.02897 0.03502 0.03918 Eigenvalues --- 0.04868 0.04917 0.05524 0.05566 0.05635 Eigenvalues --- 0.05713 0.05860 0.06113 0.06562 0.06646 Eigenvalues --- 0.07356 0.08201 0.08373 0.09252 0.12938 Eigenvalues --- 0.14353 0.15051 0.15323 0.15969 0.15983 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16016 Eigenvalues --- 0.16052 0.16079 0.16212 0.16840 0.17459 Eigenvalues --- 0.18095 0.19046 0.20110 0.21790 0.22088 Eigenvalues --- 0.22528 0.22737 0.23227 0.23843 0.24079 Eigenvalues --- 0.24477 0.24680 0.24788 0.24992 0.25011 Eigenvalues --- 0.25126 0.25623 0.25851 0.26624 0.27155 Eigenvalues --- 0.27733 0.29095 0.29396 0.31056 0.31428 Eigenvalues --- 0.32214 0.33084 0.33760 0.34448 0.34531 Eigenvalues --- 0.34538 0.34582 0.34787 0.35109 0.35286 Eigenvalues --- 0.35405 0.35419 0.35456 0.35527 0.35556 Eigenvalues --- 0.35588 0.35638 0.35819 0.35937 0.36042 Eigenvalues --- 0.36281 0.41045 0.41828 0.42474 0.42592 Eigenvalues --- 0.43026 0.44104 0.44997 0.45671 0.46394 Eigenvalues --- 0.46733 0.46857 0.47567 0.47657 0.47736 Eigenvalues --- 0.48926 0.49501 0.49782 0.51188 0.52556 Eigenvalues --- 0.53539 0.53940 0.55955 0.56942 0.61011 Eigenvalues --- 0.63739 0.66414 1.26492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.21471646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33290045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 -0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.91007 -0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 -0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96766 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A17 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 0.00000 0.00000 -0.00000 -0.00000 1.94468 A22 1.89453 0.00000 0.00000 0.00000 0.00000 1.89453 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94487 0.00000 0.00000 0.00000 0.00000 1.94487 A26 1.90771 0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 -0.00000 0.00000 -0.00000 -0.00000 2.02963 A30 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A31 1.93095 0.00000 0.00000 0.00000 0.00000 1.93095 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 0.00000 -0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 -0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 -0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15840 0.00000 0.00000 0.00000 0.00000 2.15840 A42 2.13366 -0.00000 0.00000 -0.00000 -0.00000 2.13366 A43 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00019 -0.00000 0.00000 -0.00000 -0.00000 2.00019 A46 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.04919 0.00000 0.00000 -0.00000 -0.00000 2.04919 A49 2.11134 -0.00000 0.00000 0.00000 0.00000 2.11134 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 A52 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A53 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92836 A55 2.14378 -0.00000 0.00000 -0.00000 -0.00000 2.14378 A56 2.21103 0.00000 0.00000 0.00000 0.00000 2.21103 A57 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 A58 2.10819 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09054 A78 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A79 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A80 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A81 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A82 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D1 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D2 3.12627 0.00000 0.00000 0.00000 0.00000 3.12627 D3 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D4 3.13251 -0.00000 0.00000 0.00001 0.00001 3.13252 D5 -2.79521 0.00000 0.00000 -0.00000 -0.00000 -2.79521 D6 -0.71522 -0.00000 0.00000 -0.00000 -0.00000 -0.71523 D7 1.40802 -0.00000 0.00000 -0.00000 -0.00000 1.40801 D8 3.10170 0.00000 0.00000 -0.00000 -0.00000 3.10170 D9 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D10 -0.99481 -0.00000 0.00000 -0.00000 -0.00000 -0.99481 D11 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0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.068679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722651 2.571858 2 9 0 -3.563215 -1.079045 1.751143 3 9 0 -7.003415 -1.085907 -1.415185 4 8 0 -0.861047 0.261837 -1.267183 5 7 0 -2.107431 2.032400 0.712574 6 7 0 1.543000 -1.031349 0.240427 7 7 0 -1.803227 2.730195 -0.401196 8 7 0 -3.486673 3.731682 0.713702 9 7 0 8.625034 0.979048 -1.666854 10 6 0 -1.548492 -0.219661 -0.143558 11 6 0 -0.888587 -1.574660 0.260124 12 6 0 -1.410706 0.799487 1.010331 13 6 0 -3.027493 -0.455809 -0.472252 14 6 0 -0.801802 -2.523272 -0.936547 15 6 0 0.472858 -1.397989 0.874653 16 6 0 -3.961874 -0.871116 0.476141 17 6 0 -3.506019 -0.266406 -1.770077 18 6 0 2.642432 -0.977837 1.065740 19 6 0 -5.299025 -1.089470 0.191701 20 6 0 -4.839466 -0.473290 -2.106988 21 6 0 -3.113909 2.640279 1.359494 22 6 0 2.393891 -1.320039 2.371694 23 6 0 -5.716077 -0.881636 -1.114406 24 6 0 3.935416 -0.568208 0.499877 25 6 0 -2.660025 3.737382 -0.356136 26 6 0 5.118494 -0.610007 1.251153 27 6 0 3.993906 -0.121294 -0.827481 28 6 0 6.324515 -0.212778 0.699318 29 6 0 5.195592 0.277556 -1.389840 30 6 0 6.370485 0.235292 -0.628208 31 6 0 7.613589 0.645397 -1.201636 32 1 0 -1.537096 -2.017812 1.022840 33 1 0 -0.349863 1.024250 1.148848 34 1 0 -1.820096 0.405587 1.940720 35 1 0 -0.139139 -2.106820 -1.696461 36 1 0 -1.790164 -2.680212 -1.376178 37 1 0 -0.406776 -3.491953 -0.619611 38 1 0 -1.040633 1.219544 -1.328203 39 1 0 -2.795518 0.044846 -2.527635 40 1 0 -5.988119 -1.410016 0.963762 41 1 0 -5.199824 -0.323420 -3.118375 42 1 0 -3.530545 2.262010 2.282777 43 1 0 3.076460 -1.352358 3.208769 44 1 0 -2.679253 4.499913 -1.122541 45 1 0 5.103997 -0.963455 2.277069 46 1 0 3.078119 -0.091584 -1.407386 47 1 0 7.235365 -0.249674 1.287340 48 1 0 5.232003 0.623837 -2.417342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609341 4.267314 6.290231 0.000000 5 N 5.067179 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325220 8.705472 3.118439 4.789063 7 N 5.928305 4.715976 6.529378 2.780365 1.349052 8 N 7.147288 4.921914 6.333151 4.780967 2.188577 9 N 9.349273 12.824658 15.766287 9.521547 11.043416 10 C 3.857275 2.896125 5.667769 1.402481 2.473289 11 C 2.832783 3.102000 6.358982 2.388754 3.834211 12 C 3.665169 2.951436 6.380927 2.403802 1.447121 13 C 5.008012 2.370424 4.134501 2.416696 2.905429 14 C 3.915746 4.115200 6.383973 2.805292 5.017810 15 C 1.748805 4.142444 7.825306 3.020230 4.295548 16 C 5.219490 1.351960 3.588066 3.733348 3.453298 17 C 6.246460 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244203 9.960373 4.387902 5.634487 19 C 6.523758 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657514 21 C 5.947488 3.766780 6.059007 4.199024 1.342021 22 C 1.712040 5.994186 10.134329 5.132093 5.852642 23 C 7.483444 3.589591 1.337697 4.990209 4.985157 24 C 3.977949 7.619454 11.117261 5.178564 6.582127 25 C 7.068135 5.334262 6.576530 4.018177 2.086736 26 C 4.704933 8.708734 12.420809 6.546528 7.712740 27 C 4.969415 8.042181 11.055177 4.889857 6.651051 28 C 6.078749 9.981180 13.522840 7.464897 8.725750 29 C 6.287354 9.403341 12.274992 6.057901 7.799600 30 C 6.764200 10.298892 13.462024 7.259756 8.769399 31 C 8.189406 11.688180 14.720728 8.483565 10.004310 32 H 2.771393 2.348801 6.057479 3.301219 4.101922 33 H 3.280621 3.887446 7.436181 2.584528 2.072618 34 H 3.389955 2.297506 6.352436 3.351280 2.058500 35 H 4.375208 4.966547 6.945478 2.513159 5.177912 36 H 4.787014 3.935427 5.451725 3.087199 5.164520 37 H 3.825633 4.626631 7.066657 3.836230 5.931731 38 H 5.200441 4.596662 6.393546 0.976308 2.442041 39 H 6.453103 4.490037 4.496948 2.319052 3.863003 40 H 6.926580 2.570928 2.606772 5.836015 5.193560 41 H 8.345133 5.192463 2.595223 4.753359 5.457926 42 H 5.849383 3.383245 6.078183 4.871255 2.131551 43 H 2.448004 6.803283 11.093053 6.176062 6.675350 44 H 8.004592 6.337525 7.070036 4.613901 3.127818 45 H 4.437426 8.683922 12.658481 7.045907 7.964137 46 H 4.894125 7.420155 10.130452 3.957473 5.991283 47 H 6.781159 10.840309 14.517086 8.505241 9.634628 48 H 7.110466 9.880887 12.394878 6.211213 8.102328 6 7 8 9 10 6 N 0.000000 7 N 5.075247 0.000000 8 N 6.943203 2.253878 0.000000 9 N 7.604908 10.649743 12.646640 0.000000 10 C 3.219255 2.972023 4.483811 10.356542 0.000000 11 C 2.491624 4.450358 5.925626 10.037114 1.560273 12 C 3.559367 2.423658 3.604913 10.388246 1.545674 13 C 4.661391 3.413869 4.376348 11.801156 1.533379 14 C 3.018145 5.374790 7.004021 10.082898 2.548136 15 C 1.296870 4.883673 6.482077 8.863832 2.551679 16 C 5.512248 4.289396 4.633357 12.901387 2.575429 17 C 5.488156 3.708498 4.706829 12.195255 2.545518 18 C 1.375774 5.972042 7.737534 6.862069 4.427309 19 C 6.842446 5.211716 5.176931 14.199029 3.864644 20 C 6.823317 4.731891 5.241005 13.549751 3.840559 21 C 6.034896 2.196816 1.321802 12.236064 3.590119 22 C 2.312932 6.458259 7.927790 7.773211 4.804134 23 C 7.385945 5.372559 5.440121 14.471862 4.330072 24 C 2.450605 6.680076 8.580337 5.392703 5.532516 25 C 6.384521 1.323087 1.352011 11.690978 4.115689 26 C 3.739418 7.861133 9.653394 4.830702 6.822483 27 C 2.824105 6.474524 8.554516 4.833492 5.585302 28 C 4.872733 8.713920 10.574421 3.508789 7.918000 29 C 4.208613 7.481732 9.577975 3.511396 6.876271 30 C 5.065917 8.549014 10.544621 2.591322 7.946827 31 C 6.460888 9.677991 11.679448 1.162226 9.263454 32 H 3.327502 4.964099 6.078906 10.930897 2.143352 33 H 2.938307 2.724913 4.166428 9.406327 2.157392 34 H 4.033137 3.299797 3.917392 11.065450 2.192925 35 H 2.781684 5.276705 7.148635 9.291619 2.821197 36 H 4.054892 5.497570 6.954001 11.043144 2.762620 37 H 3.255129 6.380667 7.965199 10.132135 3.498291 38 H 3.768592 1.929497 4.057503 9.674588 1.931998 39 H 5.257671 3.566158 4.957492 11.490983 2.703491 40 H 7.575246 6.042994 5.723357 15.039016 4.727937 41 H 7.566267 5.314556 5.836399 13.961735 4.710895 42 H 6.384220 3.225916 2.150316 12.845375 3.996790 43 H 3.356427 7.315083 8.668768 7.745568 5.823339 44 H 7.090837 2.102299 2.147998 11.852412 4.950900 45 H 4.102830 8.278037 9.914032 5.632544 7.118164 46 H 2.440294 5.727338 7.887514 5.655249 4.797832 47 H 5.840382 9.665760 11.451741 3.488294 8.899692 48 H 4.838607 7.615514 9.771256 3.493146 7.201159 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073056 0.000000 15 C 1.504125 2.897434 3.867081 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835539 4.483666 17 C 3.561487 3.641034 1.396141 3.619531 4.909841 18 C 3.670600 4.426045 5.897964 4.273204 2.218128 19 C 4.437573 4.399697 2.449942 4.853221 5.820331 20 C 4.735576 4.805625 2.440473 4.677081 6.161659 21 C 4.891460 2.532061 3.598406 6.105727 5.422876 22 C 3.911294 4.562966 6.182745 4.754439 2.436714 23 C 5.066979 5.086934 2.796814 5.184274 6.521188 24 C 4.933703 5.541856 7.031342 5.322295 3.580265 25 C 5.633432 3.472645 4.210864 6.556345 6.140182 26 C 6.164228 6.683945 8.327725 6.595189 4.727007 27 C 5.209021 5.782321 7.038334 5.364719 4.113999 28 C 7.353670 7.807372 9.428240 7.668040 5.973053 29 C 6.570412 7.048149 8.306559 6.634670 5.499053 30 C 7.533869 7.971830 9.424646 7.690673 6.301444 31 C 8.907996 9.292710 10.722747 8.996085 7.712097 32 H 1.094844 2.820160 2.626107 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139811 2.572799 34 H 2.759255 1.090128 2.832357 4.230107 3.105966 35 H 2.161734 4.170159 3.545013 1.090882 2.736349 36 H 2.170846 4.236475 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718689 38 H 3.217682 2.404609 2.736252 3.770823 3.740950 39 H 3.745769 3.873550 2.128160 3.619626 4.933520 40 H 5.150479 5.082989 3.426069 5.634572 6.461603 41 H 5.618418 5.715290 3.426151 5.379806 7.019850 42 H 5.078494 2.872596 3.902536 6.380361 5.604074 43 H 4.946264 5.440425 7.184147 5.796172 3.496988 44 H 6.482182 4.455503 5.010323 7.272176 6.979243 45 H 6.352377 6.866873 8.598698 6.902088 4.858295 46 H 4.551358 5.175801 6.187539 4.603106 3.701591 47 H 8.295141 8.713899 10.414650 8.643552 6.871713 48 H 7.033053 7.476990 8.553847 6.964471 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631430 6.808189 0.000000 19 C 1.384398 2.782244 7.990191 0.000000 20 C 2.756989 1.390824 8.142454 2.423808 0.000000 21 C 3.718770 4.289147 6.805330 4.477667 4.968738 22 C 6.647586 7.285146 1.372732 7.999156 8.549680 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903132 7.785802 1.469627 9.254274 9.154414 25 C 4.860633 4.329579 7.236786 5.528377 5.054226 26 C 9.117121 9.144840 2.510092 10.482224 10.509841 27 C 8.096672 7.560319 2.478797 9.398653 8.932497 28 C 10.309850 10.136083 3.778534 11.667603 11.514238 29 C 9.415971 8.726883 3.758258 10.700795 10.088629 30 C 10.449946 9.954943 4.270776 11.773051 11.329249 31 C 11.794325 11.171401 5.699850 13.102930 12.535937 32 H 2.737396 3.839852 4.307185 3.962918 4.804895 33 H 4.134195 4.488567 3.601262 5.466091 5.744530 34 H 2.891742 4.130850 4.753273 4.170996 5.125715 35 H 4.567326 3.837763 4.079398 5.587896 4.992997 36 H 3.379384 2.987603 5.339378 4.159424 3.834427 37 H 4.550625 4.618770 4.296377 5.510378 5.565372 38 H 4.019970 2.912289 4.911661 5.076963 4.231231 39 H 3.349931 1.084243 6.597690 3.866395 2.150147 40 H 2.152639 3.865559 8.641966 1.083364 3.409746 41 H 3.840968 2.165672 8.912690 3.399011 1.084077 42 H 3.642315 4.776936 7.076964 4.328110 5.335277 43 H 7.565514 8.324496 2.218383 8.906210 9.575590 44 H 5.748813 4.880640 7.944472 6.311232 5.510754 45 H 9.243477 9.539268 2.743506 10.610726 10.878081 46 H 7.329178 6.596437 2.663009 8.586583 7.957593 47 H 11.243772 11.168053 4.655574 12.610180 12.544840 48 H 9.753691 8.807071 4.626348 10.983856 10.135802 21 22 23 24 25 21 C 0.000000 22 C 6.858902 0.000000 23 C 5.029447 8.838364 0.000000 24 C 7.792709 2.538749 9.790580 0.000000 25 C 2.086392 7.652492 5.590148 7.922797 0.000000 26 C 8.851472 3.030382 11.093132 1.402083 9.054752 27 C 7.932855 3.772501 9.743932 1.401797 7.706255 28 C 9.882288 4.412786 12.194787 2.423614 9.871156 29 C 9.065820 4.954894 10.976525 2.423714 8.645789 30 C 9.984421 5.218407 12.147794 2.801384 9.689622 31 C 11.207951 6.623962 13.417132 4.230478 10.762082 32 H 4.929248 4.214138 4.829347 5.685352 6.023687 33 H 3.208718 3.810411 6.127885 4.617434 3.868193 34 H 2.646814 4.573971 5.115604 6.012505 4.133024 35 H 6.381463 4.856455 5.739521 4.877830 6.504309 36 H 6.127302 5.779528 4.326221 6.384545 6.556117 37 H 6.989256 4.637764 5.936940 5.353145 7.576929 38 H 3.679766 5.651078 5.130345 5.594551 3.147516 39 H 4.684807 7.266106 3.374203 7.405885 4.285859 40 H 4.982226 8.499909 2.161475 9.969973 6.270091 41 H 5.760717 9.423302 2.143365 9.828747 5.529074 42 H 1.081261 6.923721 5.118585 8.181041 3.146171 43 H 7.594843 1.080574 9.809186 2.948015 8.457025 44 H 3.131719 8.474568 6.179275 8.489519 1.081295 45 H 9.020134 2.735101 11.339435 2.163380 9.450486 46 H 7.311629 4.032210 8.834472 2.144710 6.977995 47 H 10.745442 5.075567 13.187404 3.407526 10.794276 48 H 9.380020 5.896473 11.127648 3.407679 8.730799 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806682 6.132899 8.072654 7.511246 8.386434 33 H 5.708256 4.907798 6.802914 6.144473 6.995960 34 H 7.046343 6.460895 8.261849 7.767167 8.585686 35 H 6.210602 4.666851 7.148844 5.851377 7.000133 36 H 7.675818 6.348591 8.731778 7.586130 8.698036 37 H 6.506456 5.547121 7.602818 6.796247 7.734578 38 H 6.923524 5.234039 7.772245 6.307269 7.508889 39 H 8.794297 7.001029 9.677531 8.075058 9.362676 40 H 11.139095 10.223022 12.373531 11.552607 12.568870 41 H 11.209040 9.477010 12.140733 10.555267 11.848423 42 H 9.171619 8.483585 10.283682 9.673243 10.517215 43 H 2.924593 4.318396 4.259795 5.319261 5.300342 44 H 9.620320 8.122418 10.324556 8.939403 10.016442 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149479 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311731 3.267957 0.000000 34 H 9.946172 2.606809 1.780840 0.000000 35 H 8.241623 3.058889 4.236010 4.729364 0.000000 36 H 9.976008 2.501620 4.708849 4.530437 1.776864 37 H 9.043378 2.479589 4.850441 4.872739 1.774776 38 H 8.674171 4.031669 2.578970 3.457737 3.465978 39 H 10.510397 4.294654 4.522940 4.587786 3.518077 40 H 13.925521 4.492717 6.144090 4.650083 6.463195 41 H 12.992154 5.782404 6.599055 6.127679 5.550936 42 H 11.787548 4.886528 3.596468 2.547341 6.813416 43 H 6.635378 5.148400 4.650939 5.354865 5.913592 44 H 10.991185 6.956143 4.760829 5.185096 7.101443 45 H 4.581250 6.840239 5.913412 7.066149 6.677327 46 H 4.599562 5.560266 4.419330 5.953949 3.807294 47 H 2.671930 8.952785 7.692707 9.102618 8.169172 48 H 2.674016 8.039519 6.635907 8.292915 6.068387 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971423 4.806463 0.000000 39 H 3.124505 4.674997 2.428615 0.000000 40 H 4.971070 6.163840 6.053536 4.949664 0.000000 41 H 4.496165 6.265520 4.783756 2.503054 4.297202 42 H 6.390809 7.161696 4.508389 5.347536 4.611208 43 H 6.816816 5.600651 6.644491 8.326983 9.338628 44 H 7.239407 8.323883 3.672628 4.672840 7.087208 45 H 7.988925 6.719573 7.451171 9.300762 11.178516 46 H 5.513815 4.932301 4.323130 5.981069 9.463471 47 H 9.719158 8.517697 8.802944 10.735893 13.278239 48 H 7.830172 7.208841 6.394299 8.049130 11.893677 41 42 43 44 45 41 H 0.000000 42 H 6.216381 0.000000 43 H 10.468445 7.587729 0.000000 44 H 5.796653 4.162824 9.281032 0.000000 45 H 11.648570 9.217318 2.264997 10.098748 0.000000 46 H 8.456097 7.926610 4.785232 7.369553 4.294130 47 H 13.192789 11.099742 4.712143 11.254588 2.455968 48 H 10.498179 10.077548 6.340728 8.904406 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8185473058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2787 2535. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2618 188. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 -0.000000016 -0.000001275 -0.000000926 2 9 0.000000072 -0.000001061 -0.000000505 3 9 -0.000000175 0.000000262 -0.000000182 4 8 -0.000000131 0.000000645 0.000000102 5 7 -0.000000079 -0.000000532 0.000001096 6 7 0.000000171 -0.000000109 -0.000000317 7 7 -0.000000219 0.000000019 0.000001730 8 7 -0.000000159 -0.000000273 0.000001886 9 7 -0.000000150 0.000001345 0.000000139 10 6 0.000000109 -0.000000098 0.000000189 11 6 0.000000091 -0.000000134 -0.000000555 12 6 -0.000000056 -0.000000425 0.000000450 13 6 -0.000000167 0.000000089 -0.000000302 14 6 0.000000121 0.000000334 -0.000001248 15 6 0.000000266 -0.000000325 -0.000000703 16 6 0.000000179 -0.000000519 0.000000140 17 6 -0.000000007 0.000000666 0.000000153 18 6 -0.000000138 -0.000000327 -0.000000819 19 6 0.000000089 -0.000000404 -0.000000169 20 6 -0.000000152 0.000000747 0.000000058 21 6 0.000000229 -0.000001215 0.000001505 22 6 0.000000393 -0.000001059 -0.000000735 23 6 0.000000186 0.000000311 -0.000000298 24 6 0.000000020 -0.000000037 -0.000000443 25 6 -0.000000387 0.000000020 0.000002053 26 6 0.000000151 -0.000000325 -0.000000552 27 6 -0.000000070 0.000000660 -0.000000214 28 6 -0.000000010 -0.000000047 -0.000000330 29 6 -0.000000078 0.000000991 0.000000051 30 6 -0.000000057 0.000000696 -0.000000187 31 6 -0.000000119 0.000001025 -0.000000000 32 1 0.000000188 -0.000000636 -0.000000907 33 1 -0.000000078 -0.000000570 0.000000597 34 1 0.000000056 -0.000001149 0.000000321 35 1 0.000000041 0.000000846 -0.000000985 36 1 0.000000083 0.000000598 -0.000001209 37 1 0.000000137 0.000000294 -0.000001680 38 1 -0.000000068 0.000000559 0.000000690 39 1 -0.000000117 0.000001070 0.000000250 40 1 0.000000104 -0.000000854 -0.000000341 41 1 -0.000000144 0.000001248 0.000000145 42 1 -0.000000129 -0.000001306 0.000001435 43 1 0.000000280 -0.000001430 -0.000000735 44 1 -0.000000318 0.000000397 0.000002430 45 1 0.000000154 -0.000000895 -0.000000655 46 1 -0.000000013 0.000000901 -0.000000110 47 1 0.000000084 -0.000000249 -0.000000423 48 1 -0.000000167 0.000001534 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000063 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 74 DE= -2.55D-11 DEPred=-1.07D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00135 0.00249 0.00285 0.00316 0.00538 Eigenvalues --- 0.00664 0.00982 0.01257 0.01474 0.01503 Eigenvalues --- 0.01807 0.01894 0.02006 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02194 0.02210 0.02213 0.02234 0.02241 Eigenvalues --- 0.02249 0.02269 0.02279 0.02306 0.02449 Eigenvalues --- 0.02465 0.02519 0.02896 0.03488 0.03912 Eigenvalues --- 0.04845 0.04917 0.05511 0.05557 0.05633 Eigenvalues --- 0.05713 0.05865 0.06099 0.06557 0.06653 Eigenvalues --- 0.07378 0.08163 0.08369 0.09244 0.12936 Eigenvalues --- 0.14276 0.15105 0.15331 0.15969 0.15983 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16054 0.16077 0.16212 0.16834 0.17459 Eigenvalues --- 0.18089 0.19021 0.20193 0.21842 0.22089 Eigenvalues --- 0.22528 0.22731 0.23209 0.23858 0.24059 Eigenvalues --- 0.24500 0.24677 0.24802 0.24992 0.25003 Eigenvalues --- 0.25121 0.25617 0.25848 0.26619 0.27081 Eigenvalues --- 0.27751 0.29083 0.29397 0.31082 0.31377 Eigenvalues --- 0.32214 0.33135 0.33734 0.34445 0.34532 Eigenvalues --- 0.34542 0.34577 0.34787 0.35046 0.35292 Eigenvalues --- 0.35404 0.35418 0.35460 0.35523 0.35554 Eigenvalues --- 0.35586 0.35636 0.35817 0.35937 0.36050 Eigenvalues --- 0.36294 0.40976 0.41814 0.42471 0.42726 Eigenvalues --- 0.43004 0.44160 0.44969 0.45669 0.46397 Eigenvalues --- 0.46703 0.46805 0.47556 0.47657 0.47738 Eigenvalues --- 0.48938 0.49485 0.49788 0.51124 0.52486 Eigenvalues --- 0.53586 0.53856 0.55963 0.56942 0.60961 Eigenvalues --- 0.63710 0.66562 1.26426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.57420937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30911 0.69089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.73466 -0.00000 -0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 -0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 -0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 -0.00000 0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 -0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 -0.00000 0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 -0.00000 0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 0.00000 -0.00000 0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 -0.00000 0.00000 2.62828 R31 2.04892 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.639946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722664 2.571859 2 9 0 -3.563212 -1.079033 1.751151 3 9 0 -7.003420 -1.085905 -1.415170 4 8 0 -0.861048 0.261822 -1.267192 5 7 0 -2.107421 2.032401 0.712558 6 7 0 1.542997 -1.031351 0.240430 7 7 0 -1.803216 2.730188 -0.401218 8 7 0 -3.486653 3.731691 0.713679 9 7 0 8.625024 0.979083 -1.666840 10 6 0 -1.548491 -0.219668 -0.143562 11 6 0 -0.888589 -1.574665 0.260128 12 6 0 -1.410701 0.799487 1.010321 13 6 0 -3.027495 -0.455814 -0.472251 14 6 0 -0.801806 -2.523284 -0.936539 15 6 0 0.472857 -1.397994 0.874656 16 6 0 -3.961874 -0.871111 0.476148 17 6 0 -3.506022 -0.266418 -1.770076 18 6 0 2.642430 -0.977843 1.065741 19 6 0 -5.299027 -1.089462 0.191713 20 6 0 -4.839471 -0.473299 -2.106982 21 6 0 -3.113893 2.640290 1.359476 22 6 0 2.393892 -1.320051 2.371694 23 6 0 -5.716081 -0.881635 -1.114395 24 6 0 3.935412 -0.568209 0.499880 25 6 0 -2.660009 3.737380 -0.356163 26 6 0 5.118498 -0.610049 1.251142 27 6 0 3.993894 -0.121245 -0.827463 28 6 0 6.324518 -0.212811 0.699309 29 6 0 5.195577 0.277614 -1.389818 30 6 0 6.370478 0.235309 -0.628200 31 6 0 7.613581 0.645424 -1.201625 32 1 0 -1.537099 -2.017813 1.022845 33 1 0 -0.349856 1.024248 1.148835 34 1 0 -1.820090 0.405594 1.940712 35 1 0 -0.139139 -2.106839 -1.696453 36 1 0 -1.790168 -2.680221 -1.376171 37 1 0 -0.406786 -3.491966 -0.619597 38 1 0 -1.040630 1.219529 -1.328217 39 1 0 -2.795522 0.044827 -2.527637 40 1 0 -5.988120 -1.410000 0.963777 41 1 0 -5.199831 -0.323435 -3.118369 42 1 0 -3.530529 2.262030 2.282764 43 1 0 3.076462 -1.352370 3.208769 44 1 0 -2.679234 4.499906 -1.122572 45 1 0 5.104007 -0.963541 2.277043 46 1 0 3.078101 -0.091504 -1.407357 47 1 0 7.235374 -0.249741 1.287320 48 1 0 5.231982 0.623934 -2.417307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609348 4.267314 6.290231 0.000000 5 N 5.067190 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325216 8.705472 3.118438 4.789054 7 N 5.928316 4.715977 6.529379 2.780364 1.349053 8 N 7.147300 4.921918 6.333157 4.780967 2.188577 9 N 9.349272 12.824648 15.766286 9.521541 11.043386 10 C 3.857281 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665180 2.951436 6.380926 2.403802 1.447121 13 C 5.008015 2.370424 4.134501 2.416696 2.905430 14 C 3.915741 4.115204 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246463 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960372 4.387904 5.634482 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947500 3.766784 6.059011 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132100 5.852648 23 C 7.483444 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619448 11.117261 5.178564 6.582115 25 C 7.068147 5.334264 6.576533 4.018176 2.086736 26 C 4.704933 8.708734 12.420811 6.546536 7.712750 27 C 4.969414 8.042167 11.055175 4.889843 6.651007 28 C 6.078748 9.981178 13.522842 7.464902 8.725752 29 C 6.287353 9.403328 12.274990 6.057887 7.799554 30 C 6.764199 10.298884 13.462024 7.259751 8.769375 31 C 8.189405 11.688171 14.720728 8.483560 10.004282 32 H 2.771391 2.348802 6.057478 3.301219 4.101924 33 H 3.280634 3.887445 7.436180 2.584530 2.072618 34 H 3.389966 2.297504 6.352434 3.351280 2.058501 35 H 4.375201 4.966551 6.945487 2.513159 5.177912 36 H 4.787010 3.935433 5.451730 3.087192 5.164518 37 H 3.825625 4.626631 7.066658 3.836229 5.931731 38 H 5.200449 4.596663 6.393548 0.976308 2.442041 39 H 6.453106 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193560 41 H 8.345135 5.192463 2.595223 4.753359 5.457927 42 H 5.849395 3.383250 6.078187 4.871257 2.131552 43 H 2.448005 6.803281 11.093054 6.176068 6.675357 44 H 8.004604 6.337527 7.070041 4.613900 3.127819 45 H 4.437426 8.683927 12.658484 7.045921 7.964168 46 H 4.894124 7.420137 10.130448 3.957446 5.991214 47 H 6.781159 10.840310 14.517089 8.505250 9.634642 48 H 7.110464 9.880869 12.394874 6.211192 8.102263 6 7 8 9 10 6 N 0.000000 7 N 5.075237 0.000000 8 N 6.943193 2.253878 0.000000 9 N 7.604908 10.649711 12.646598 0.000000 10 C 3.219251 2.972023 4.483812 10.356533 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559358 2.423658 3.604913 10.388224 1.545674 13 C 4.661390 3.413870 4.376352 11.801151 1.533380 14 C 3.018149 5.374789 7.004023 10.082908 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512245 4.289397 4.633362 12.901380 2.575429 17 C 5.488156 3.708499 4.706834 12.195253 2.545518 18 C 1.375774 5.972037 7.737527 6.862069 4.427308 19 C 6.842444 5.211716 5.176936 14.199024 3.864644 20 C 6.823318 4.731892 5.241010 13.549751 3.840560 21 C 6.034886 2.196816 1.321802 12.236028 3.590121 22 C 2.312933 6.458265 7.927795 7.773209 4.804137 23 C 7.385945 5.372560 5.440127 14.471860 4.330072 24 C 2.450605 6.680064 8.580321 5.392703 5.532512 25 C 6.384511 1.323087 1.352011 11.690939 4.115689 26 C 3.739417 7.861145 9.653404 4.830702 6.822487 27 C 2.824107 6.474476 8.554462 4.833492 5.585287 28 C 4.872732 8.713923 10.574421 3.508789 7.918001 29 C 4.208615 7.481681 9.577916 3.511396 6.876256 30 C 5.065917 8.548989 10.544590 2.591321 7.946820 31 C 6.460889 9.677962 11.679410 1.162226 9.263446 32 H 3.327503 4.964099 6.078910 10.930898 2.143352 33 H 2.938296 2.724913 4.166426 9.406303 2.157392 34 H 4.033129 3.299797 3.917393 11.065429 2.192924 35 H 2.781685 5.276704 7.148637 9.291627 2.821198 36 H 4.054894 5.497565 6.954003 11.043153 2.762618 37 H 3.255138 6.380666 7.965201 10.132156 3.498290 38 H 3.768586 1.929496 4.057503 9.674572 1.931998 39 H 5.257671 3.566159 4.957495 11.490982 2.703490 40 H 7.575244 6.042995 5.723362 15.039010 4.727938 41 H 7.566268 5.314557 5.836405 13.961737 4.710895 42 H 6.384211 3.225917 2.150316 12.845341 3.996793 43 H 3.356427 7.315090 8.668774 7.745565 5.823343 44 H 7.090826 2.102299 2.147998 11.852370 4.950901 45 H 4.102826 8.278070 9.914069 5.632544 7.118174 46 H 2.440299 5.727261 7.887434 5.655249 4.797808 47 H 5.840380 9.665777 11.451757 3.488294 8.899697 48 H 4.838610 7.615440 9.771173 3.493146 7.201138 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853225 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422875 22 C 3.911294 4.562971 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541847 7.031340 5.322298 3.580264 25 C 5.633433 3.472645 4.210866 6.556345 6.140181 26 C 6.164226 6.683952 8.327728 6.595181 4.727005 27 C 5.209023 5.782286 7.038324 5.364739 4.114000 28 C 7.353668 7.807373 9.428241 7.668036 5.973051 29 C 6.570414 7.048115 8.306549 6.634689 5.499054 30 C 7.533870 7.971812 9.424641 7.690681 6.301444 31 C 8.907997 9.292690 10.722742 8.996095 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105964 35 H 2.161734 4.170158 3.545018 1.090882 2.736347 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604074 43 H 4.946264 5.440431 7.184149 5.796169 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352372 6.866897 8.598705 6.902068 4.858292 46 H 4.551363 5.175748 6.187523 4.603141 3.701594 47 H 8.295139 8.713909 10.414654 8.643541 6.871711 48 H 7.033057 7.476943 8.553832 6.964500 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289151 6.805323 4.477671 4.968741 22 C 6.647586 7.285148 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785803 1.469627 9.254271 9.154415 25 C 4.860635 4.329582 7.236780 5.528380 5.054230 26 C 9.117122 9.144844 2.510091 10.482225 10.509845 27 C 8.096662 7.560313 2.478797 9.398646 8.932494 28 C 10.309850 10.136086 3.778534 11.667603 11.514242 29 C 9.415961 8.726878 3.758258 10.700788 10.088627 30 C 10.449940 9.954942 4.270775 11.773047 11.329249 31 C 11.794319 11.171399 5.699850 13.102926 12.535937 32 H 2.737396 3.839850 4.307184 3.962918 4.804893 33 H 4.134195 4.488568 3.601256 5.466090 5.744530 34 H 2.891740 4.130849 4.753268 4.170994 5.125714 35 H 4.567332 3.837769 4.079396 5.587904 4.993005 36 H 3.379389 2.987601 5.339378 4.159430 3.834427 37 H 4.550625 4.618769 4.296382 5.510378 5.565371 38 H 4.019972 2.912290 4.911660 5.076965 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642320 4.776940 7.076958 4.328115 5.335281 43 H 7.565514 8.324499 2.218383 8.906209 9.575592 44 H 5.748816 4.880643 7.944467 6.311235 5.510758 45 H 9.243483 9.539274 2.743505 10.610729 10.878086 46 H 7.329163 6.596426 2.663010 8.586572 7.957587 47 H 11.243774 11.168059 4.655573 12.610182 12.544845 48 H 9.753677 8.807062 4.626348 10.983845 10.135797 21 22 23 24 25 21 C 0.000000 22 C 6.858906 0.000000 23 C 5.029451 8.838364 0.000000 24 C 7.792694 2.538748 9.790579 0.000000 25 C 2.086392 7.652498 5.590151 7.922783 0.000000 26 C 8.851480 3.030383 11.093134 1.402083 9.054763 27 C 7.932807 3.772499 9.743928 1.401797 7.706201 28 C 9.882288 4.412785 12.194788 2.423614 9.871158 29 C 9.065769 4.954892 10.976520 2.423714 8.645731 30 C 9.984393 5.218405 12.147792 2.801384 9.689593 31 C 11.207918 6.623961 13.417131 4.230478 10.762047 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810417 6.127884 4.617422 3.868192 34 H 2.646815 4.573974 5.115602 6.012495 4.133025 35 H 6.381465 4.856449 5.739529 4.877830 6.504310 36 H 6.127304 5.779526 4.326225 6.384547 6.556115 37 H 6.989258 4.637762 5.936941 5.353155 7.576929 38 H 3.679766 5.651084 5.130346 5.594545 3.147515 39 H 4.684810 7.266110 3.374203 7.405886 4.285862 40 H 4.982229 8.499908 2.161475 9.969970 6.270094 41 H 5.760721 9.423304 2.143365 9.828749 5.529078 42 H 1.081261 6.923725 5.118589 8.181027 3.146171 43 H 7.594848 1.080574 9.809187 2.948014 8.457032 44 H 3.131719 8.474574 6.179279 8.489504 1.081295 45 H 9.020167 2.735102 11.339438 2.163379 9.450522 46 H 7.311557 4.032208 8.834465 2.144710 6.977913 47 H 10.745456 5.075567 13.187407 3.407526 10.794293 48 H 9.379948 5.896471 11.127641 3.407679 8.730715 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806679 6.132902 8.072653 7.511249 8.386435 33 H 5.708265 4.907756 6.802915 6.144433 6.995940 34 H 7.046349 6.460864 8.261849 7.767136 8.585670 35 H 6.210591 4.666871 7.148837 5.851396 7.000138 36 H 7.675810 6.348607 8.731773 7.586147 8.698042 37 H 6.506448 5.547157 7.602816 6.796282 7.734595 38 H 6.923532 5.234010 7.772249 6.307240 7.508877 39 H 8.794301 7.001024 9.677535 8.075054 9.362676 40 H 11.139095 10.223014 12.373530 11.552599 12.568865 41 H 11.209044 9.477009 12.140738 10.555267 11.848426 42 H 9.171627 8.483540 10.283682 9.673194 10.517188 43 H 2.924594 4.318392 4.259794 5.319257 5.300340 44 H 9.620332 8.122362 10.324558 8.939341 10.016411 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311708 3.267958 0.000000 34 H 9.946152 2.606811 1.780840 0.000000 35 H 8.241630 3.058889 4.236008 4.729364 0.000000 36 H 9.976015 2.501622 4.708847 4.530437 1.776864 37 H 9.043397 2.479587 4.850441 4.872739 1.774776 38 H 8.674156 4.031669 2.578970 3.457737 3.465978 39 H 10.510397 4.294652 4.522941 4.587784 3.518082 40 H 13.925516 4.492717 6.144089 4.650081 6.463202 41 H 12.992156 5.782402 6.599056 6.127678 5.550944 42 H 11.787517 4.886534 3.596467 2.547343 6.813421 43 H 6.635375 5.148400 4.650946 5.354870 5.913587 44 H 10.991147 6.956144 4.760829 5.185097 7.101443 45 H 4.581250 6.840233 5.913441 7.066171 6.677303 46 H 4.599561 5.560272 4.419266 5.953902 3.807333 47 H 2.671930 8.952782 7.692720 9.102627 8.169159 48 H 2.674016 8.039523 6.635852 8.292872 6.068418 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971078 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390814 7.161699 4.508390 5.347540 4.611213 43 H 6.816814 5.600649 6.644497 8.326986 9.338627 44 H 7.239404 8.323882 3.672627 4.672843 7.087212 45 H 7.988906 6.719546 7.451191 9.300769 11.178518 46 H 5.513844 4.932357 4.323079 5.981058 9.463460 47 H 9.719148 8.517685 8.802955 10.735899 13.278240 48 H 7.830198 7.208890 6.394256 8.049121 11.893666 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468448 7.587733 0.000000 44 H 5.796657 4.162824 9.281039 0.000000 45 H 11.648574 9.217351 2.265004 10.098786 0.000000 46 H 8.456093 7.926544 4.785228 7.369468 4.294129 47 H 13.192795 11.099755 4.712144 11.254607 2.455969 48 H 10.498177 10.077480 6.340723 8.904315 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187703109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1621 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2409 907. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000237 -0.000001246 -0.000000829 2 9 0.000000154 -0.000001099 -0.000000269 3 9 -0.000000001 0.000000296 -0.000000164 4 8 -0.000000088 0.000000572 0.000000239 5 7 -0.000000198 -0.000000393 0.000001217 6 7 0.000000064 -0.000000038 -0.000000568 7 7 -0.000000126 0.000000109 0.000001443 8 7 -0.000000219 -0.000000658 0.000002221 9 7 -0.000000155 0.000001318 0.000000134 10 6 -0.000000029 -0.000000044 -0.000000005 11 6 0.000000055 -0.000000175 -0.000000724 12 6 0.000000016 -0.000000651 0.000000519 13 6 -0.000000009 0.000000056 -0.000000031 14 6 0.000000093 0.000000422 -0.000001183 15 6 0.000000132 -0.000000422 -0.000000681 16 6 0.000000043 -0.000000450 -0.000000337 17 6 -0.000000024 0.000000673 0.000000149 18 6 0.000000088 -0.000000383 -0.000000577 19 6 0.000000076 -0.000000410 -0.000000250 20 6 -0.000000084 0.000000768 0.000000036 21 6 -0.000000121 -0.000000879 0.000001560 22 6 0.000000176 -0.000001072 -0.000000678 23 6 -0.000000022 0.000000205 -0.000000066 24 6 0.000000099 -0.000000018 -0.000000414 25 6 -0.000000170 -0.000000010 0.000001966 26 6 0.000000056 -0.000000335 -0.000000497 27 6 -0.000000053 0.000000623 -0.000000187 28 6 0.000000023 -0.000000004 -0.000000295 29 6 -0.000000122 0.000000983 -0.000000096 30 6 -0.000000056 0.000000677 -0.000000145 31 6 -0.000000027 0.000001065 -0.000000022 32 1 0.000000173 -0.000000611 -0.000000888 33 1 -0.000000005 -0.000000590 0.000000582 34 1 0.000000071 -0.000001075 0.000000330 35 1 0.000000033 0.000000831 -0.000000994 36 1 0.000000098 0.000000581 -0.000001202 37 1 0.000000169 0.000000279 -0.000001680 38 1 -0.000000135 0.000000606 0.000000702 39 1 -0.000000132 0.000001099 0.000000200 40 1 0.000000131 -0.000000835 -0.000000384 41 1 -0.000000141 0.000001258 0.000000116 42 1 0.000000001 -0.000001326 0.000001281 43 1 0.000000216 -0.000001434 -0.000000786 44 1 -0.000000324 0.000000424 0.000002413 45 1 0.000000163 -0.000000833 -0.000000684 46 1 -0.000000065 0.000000867 -0.000000152 47 1 0.000000086 -0.000000218 -0.000000415 48 1 -0.000000146 0.000001499 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000025 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 75 DE= -2.27D-12 DEPred=-2.64D-11 R= 8.61D-02 Trust test= 8.61D-02 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00127 0.00222 0.00300 0.00328 0.00534 Eigenvalues --- 0.00649 0.00983 0.01259 0.01454 0.01502 Eigenvalues --- 0.01805 0.01893 0.02016 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02194 0.02210 0.02214 0.02237 0.02243 Eigenvalues --- 0.02250 0.02270 0.02280 0.02306 0.02449 Eigenvalues --- 0.02464 0.02518 0.02896 0.03503 0.03917 Eigenvalues --- 0.04873 0.04919 0.05524 0.05567 0.05636 Eigenvalues --- 0.05714 0.05861 0.06119 0.06562 0.06648 Eigenvalues --- 0.07345 0.08230 0.08373 0.09248 0.12931 Eigenvalues --- 0.14351 0.15056 0.15332 0.15968 0.15984 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16016 Eigenvalues --- 0.16051 0.16078 0.16212 0.16852 0.17461 Eigenvalues --- 0.18088 0.19060 0.20100 0.21783 0.22087 Eigenvalues --- 0.22530 0.22737 0.23236 0.23845 0.24082 Eigenvalues --- 0.24478 0.24677 0.24802 0.24991 0.25013 Eigenvalues --- 0.25130 0.25630 0.25852 0.26627 0.27224 Eigenvalues --- 0.27727 0.29116 0.29400 0.31067 0.31450 Eigenvalues --- 0.32222 0.33085 0.33777 0.34450 0.34530 Eigenvalues --- 0.34535 0.34587 0.34787 0.35141 0.35285 Eigenvalues --- 0.35405 0.35419 0.35458 0.35533 0.35557 Eigenvalues --- 0.35589 0.35646 0.35815 0.35933 0.36045 Eigenvalues --- 0.36276 0.41051 0.41827 0.42479 0.42587 Eigenvalues --- 0.43024 0.44121 0.45017 0.45675 0.46394 Eigenvalues --- 0.46742 0.46920 0.47592 0.47658 0.47739 Eigenvalues --- 0.48928 0.49583 0.49780 0.51153 0.52655 Eigenvalues --- 0.53539 0.53923 0.55951 0.56946 0.61080 Eigenvalues --- 0.63716 0.66434 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.11239377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69997 0.30003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 0.00000 2.55483 R4 2.52788 -0.00000 -0.00000 0.00000 0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 -0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 -0.00000 -0.00000 0.00000 -0.00000 2.50027 R13 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D97 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D98 -0.00259 0.00000 0.00000 -0.00000 0.00000 -0.00259 D99 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D100 3.13832 0.00000 0.00000 -0.00000 0.00000 3.13832 D101 -3.13586 -0.00000 -0.00000 0.00000 -0.00000 -3.13586 D102 0.01416 -0.00000 -0.00000 -0.00000 -0.00000 0.01416 D103 0.00494 0.00000 -0.00000 -0.00000 -0.00000 0.00494 D104 -3.12822 -0.00000 -0.00000 -0.00000 -0.00000 -3.12822 D105 3.13674 0.00000 0.00000 -0.00000 0.00000 3.13675 D106 -0.00285 -0.00000 0.00000 -0.00000 0.00000 -0.00285 D107 -0.00408 0.00000 0.00000 -0.00000 0.00000 -0.00408 D108 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D109 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D111 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D112 -0.00680 0.00000 0.00000 -0.00000 0.00000 -0.00680 D113 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D114 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D118 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 -0.00000 0.00000 -0.00327 D121 0.00183 0.00000 -0.00000 0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.765904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722661 2.571858 2 9 0 -3.563213 -1.079036 1.751149 3 9 0 -7.003420 -1.085905 -1.415173 4 8 0 -0.861048 0.261826 -1.267190 5 7 0 -2.107423 2.032401 0.712562 6 7 0 1.542998 -1.031351 0.240429 7 7 0 -1.803219 2.730189 -0.401212 8 7 0 -3.486658 3.731689 0.713686 9 7 0 8.625027 0.979074 -1.666843 10 6 0 -1.548491 -0.219666 -0.143561 11 6 0 -0.888589 -1.574664 0.260126 12 6 0 -1.410702 0.799487 1.010323 13 6 0 -3.027495 -0.455813 -0.472251 14 6 0 -0.801805 -2.523281 -0.936542 15 6 0 0.472857 -1.397993 0.874654 16 6 0 -3.961874 -0.871112 0.476146 17 6 0 -3.506022 -0.266415 -1.770076 18 6 0 2.642430 -0.977841 1.065740 19 6 0 -5.299027 -1.089464 0.191710 20 6 0 -4.839470 -0.473297 -2.106983 21 6 0 -3.113897 2.640287 1.359482 22 6 0 2.393891 -1.320048 2.371694 23 6 0 -5.716080 -0.881635 -1.114397 24 6 0 3.935413 -0.568209 0.499879 25 6 0 -2.660014 3.737380 -0.356155 26 6 0 5.118496 -0.610036 1.251146 27 6 0 3.993898 -0.121260 -0.827468 28 6 0 6.324517 -0.212800 0.699312 29 6 0 5.195582 0.277597 -1.389824 30 6 0 6.370480 0.235305 -0.628202 31 6 0 7.613583 0.645417 -1.201627 32 1 0 -1.537098 -2.017813 1.022843 33 1 0 -0.349858 1.024248 1.148837 34 1 0 -1.820091 0.405591 1.940714 35 1 0 -0.139138 -2.106834 -1.696455 36 1 0 -1.790167 -2.680218 -1.376175 37 1 0 -0.406784 -3.491963 -0.619602 38 1 0 -1.040631 1.219533 -1.328214 39 1 0 -2.795521 0.044831 -2.527637 40 1 0 -5.988119 -1.410004 0.963774 41 1 0 -5.199830 -0.323431 -3.118370 42 1 0 -3.530531 2.262025 2.282769 43 1 0 3.076461 -1.352368 3.208768 44 1 0 -2.679240 4.499908 -1.122563 45 1 0 5.104003 -0.963514 2.277051 46 1 0 3.078107 -0.091528 -1.407366 47 1 0 7.235371 -0.249720 1.287327 48 1 0 5.231989 0.623905 -2.417317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609346 4.267314 6.290231 0.000000 5 N 5.067187 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325217 8.705472 3.118438 4.789056 7 N 5.928313 4.715976 6.529378 2.780364 1.349052 8 N 7.147296 4.921917 6.333156 4.780967 2.188577 9 N 9.349272 12.824651 15.766287 9.521544 11.043394 10 C 3.857279 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665177 2.951436 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915742 4.115203 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020231 4.295547 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246462 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244200 9.960373 4.387904 5.634483 19 C 6.523758 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947496 3.766783 6.059011 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132098 5.852646 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619449 11.117261 5.178565 6.582118 25 C 7.068144 5.334263 6.576532 4.018177 2.086736 26 C 4.704933 8.708733 12.420811 6.546534 7.712746 27 C 4.969415 8.042171 11.055176 4.889848 6.651020 28 C 6.078748 9.981178 13.522842 7.464901 8.725750 29 C 6.287354 9.403332 12.274992 6.057892 7.799567 30 C 6.764199 10.298886 13.462025 7.259753 8.769382 31 C 8.189405 11.688173 14.720729 8.483562 10.004290 32 H 2.771391 2.348802 6.057478 3.301219 4.101924 33 H 3.280631 3.887446 7.436181 2.584530 2.072618 34 H 3.389962 2.297504 6.352435 3.351280 2.058501 35 H 4.375203 4.966551 6.945486 2.513159 5.177912 36 H 4.787012 3.935432 5.451729 3.087193 5.164518 37 H 3.825627 4.626631 7.066658 3.836229 5.931731 38 H 5.200447 4.596663 6.393548 0.976308 2.442042 39 H 6.453105 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193560 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849391 3.383250 6.078187 4.871257 2.131552 43 H 2.448005 6.803281 11.093053 6.176067 6.675355 44 H 8.004601 6.337527 7.070039 4.613901 3.127819 45 H 4.437425 8.683925 12.658483 7.045917 7.964158 46 H 4.894125 7.420142 10.130450 3.957455 5.991235 47 H 6.781159 10.840309 14.517089 8.505248 9.634637 48 H 7.110465 9.880875 12.394876 6.211199 8.102282 6 7 8 9 10 6 N 0.000000 7 N 5.075240 0.000000 8 N 6.943195 2.253878 0.000000 9 N 7.604908 10.649721 12.646609 0.000000 10 C 3.219252 2.972023 4.483812 10.356536 0.000000 11 C 2.491624 4.450357 5.925627 10.037115 1.560273 12 C 3.559360 2.423658 3.604913 10.388230 1.545674 13 C 4.661390 3.413870 4.376351 11.801153 1.533380 14 C 3.018148 5.374789 7.004023 10.082906 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512246 4.289396 4.633361 12.901382 2.575429 17 C 5.488156 3.708498 4.706834 12.195255 2.545518 18 C 1.375774 5.972038 7.737528 6.862069 4.427309 19 C 6.842445 5.211716 5.176935 14.199026 3.864644 20 C 6.823318 4.731892 5.241010 13.549752 3.840560 21 C 6.034888 2.196816 1.321802 12.236037 3.590121 22 C 2.312933 6.458264 7.927793 7.773210 4.804137 23 C 7.385945 5.372559 5.440126 14.471862 4.330072 24 C 2.450605 6.680067 8.580324 5.392703 5.532513 25 C 6.384514 1.323087 1.352011 11.690949 4.115689 26 C 3.739417 7.861141 9.653399 4.830702 6.822486 27 C 2.824107 6.474490 8.554477 4.833492 5.585292 28 C 4.872732 8.713922 10.574419 3.508789 7.918001 29 C 4.208615 7.481697 9.577933 3.511396 6.876261 30 C 5.065917 8.548997 10.544598 2.591322 7.946822 31 C 6.460889 9.677971 11.679420 1.162226 9.263449 32 H 3.327503 4.964099 6.078909 10.930898 2.143352 33 H 2.938298 2.724913 4.166426 9.406309 2.157392 34 H 4.033131 3.299797 3.917393 11.065434 2.192924 35 H 2.781684 5.276705 7.148638 9.291625 2.821198 36 H 4.054893 5.497566 6.954002 11.043151 2.762618 37 H 3.255137 6.380666 7.965201 10.132151 3.498290 38 H 3.768588 1.929497 4.057503 9.674577 1.931998 39 H 5.257671 3.566159 4.957496 11.490984 2.703490 40 H 7.575245 6.042994 5.723361 15.039012 4.727938 41 H 7.566268 5.314556 5.836405 13.961738 4.710895 42 H 6.384213 3.225917 2.150315 12.845349 3.996793 43 H 3.356427 7.315088 8.668771 7.745565 5.823342 44 H 7.090829 2.102299 2.147998 11.852382 4.950901 45 H 4.102827 8.278060 9.914056 5.632544 7.118171 46 H 2.440298 5.727284 7.887458 5.655249 4.797815 47 H 5.840381 9.665771 11.451750 3.488294 8.899695 48 H 4.838609 7.615462 9.771197 3.493146 7.201145 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835542 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426042 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853224 5.820330 20 C 4.735576 4.805625 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422875 22 C 3.911294 4.562969 6.182746 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184277 6.521188 24 C 4.933703 5.541849 7.031341 5.322297 3.580264 25 C 5.633433 3.472645 4.210866 6.556345 6.140182 26 C 6.164227 6.683949 8.327727 6.595184 4.727006 27 C 5.209023 5.782296 7.038328 5.364733 4.114000 28 C 7.353669 7.807372 9.428241 7.668038 5.973052 29 C 6.570414 7.048125 8.306553 6.634684 5.499054 30 C 7.533870 7.971817 9.424643 7.690679 6.301444 31 C 8.907997 9.292695 10.722744 8.996093 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105964 35 H 2.161734 4.170158 3.545017 1.090882 2.736348 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770822 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933520 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902541 6.380365 5.604073 43 H 4.946264 5.440429 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352374 6.866889 8.598702 6.902074 4.858292 46 H 4.551362 5.175764 6.187529 4.603131 3.701593 47 H 8.295139 8.713905 10.414653 8.643545 6.871712 48 H 7.033056 7.476957 8.553837 6.964491 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631429 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289151 6.805324 4.477670 4.968742 22 C 6.647586 7.285148 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903130 7.785803 1.469627 9.254272 9.154415 25 C 4.860634 4.329582 7.236782 5.528379 5.054229 26 C 9.117122 9.144844 2.510091 10.482225 10.509844 27 C 8.096666 7.560316 2.478797 9.398648 8.932495 28 C 10.309850 10.136086 3.778534 11.667603 11.514241 29 C 9.415964 8.726881 3.758258 10.700790 10.088629 30 C 10.449942 9.954943 4.270775 11.773048 11.329250 31 C 11.794321 11.171401 5.699850 13.102927 12.535938 32 H 2.737396 3.839851 4.307184 3.962918 4.804894 33 H 4.134195 4.488568 3.601257 5.466091 5.744530 34 H 2.891741 4.130849 4.753269 4.170995 5.125714 35 H 4.567331 3.837768 4.079396 5.587903 4.993005 36 H 3.379388 2.987601 5.339378 4.159430 3.834427 37 H 4.550625 4.618769 4.296381 5.510378 5.565371 38 H 4.019971 2.912290 4.911660 5.076964 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642320 4.776941 7.076959 4.328115 5.335282 43 H 7.565514 8.324498 2.218383 8.906209 9.575591 44 H 5.748815 4.880643 7.944468 6.311234 5.510757 45 H 9.243480 9.539272 2.743505 10.610728 10.878085 46 H 7.329168 6.596430 2.663010 8.586576 7.957590 47 H 11.243773 11.168057 4.655574 12.610181 12.544844 48 H 9.753682 8.807066 4.626348 10.983849 10.135800 21 22 23 24 25 21 C 0.000000 22 C 6.858904 0.000000 23 C 5.029451 8.838364 0.000000 24 C 7.792697 2.538749 9.790579 0.000000 25 C 2.086392 7.652496 5.590150 7.922786 0.000000 26 C 8.851476 3.030382 11.093133 1.402083 9.054759 27 C 7.932820 3.772500 9.743930 1.401797 7.706217 28 C 9.882286 4.412785 12.194788 2.423614 9.871156 29 C 9.065783 4.954892 10.976523 2.423714 8.645748 30 C 9.984400 5.218406 12.147793 2.801384 9.689601 31 C 11.207926 6.623961 13.417132 4.230478 10.762056 32 H 4.929251 4.214137 4.829347 5.685352 6.023689 33 H 3.208717 3.810415 6.127884 4.617425 3.868192 34 H 2.646815 4.573973 5.115602 6.012497 4.133025 35 H 6.381465 4.856450 5.739528 4.877830 6.504311 36 H 6.127304 5.779526 4.326225 6.384546 6.556115 37 H 6.989258 4.637763 5.936940 5.353153 7.576929 38 H 3.679767 5.651082 5.130346 5.594547 3.147516 39 H 4.684810 7.266109 3.374203 7.405886 4.285862 40 H 4.982229 8.499908 2.161475 9.969971 6.270093 41 H 5.760721 9.423304 2.143365 9.828749 5.529077 42 H 1.081261 6.923723 5.118590 8.181030 3.146171 43 H 7.594846 1.080574 9.809186 2.948014 8.457030 44 H 3.131719 8.474573 6.179277 8.489508 1.081295 45 H 9.020155 2.735102 11.339437 2.163380 9.450510 46 H 7.311578 4.032209 8.834468 2.144710 6.977938 47 H 10.745449 5.075567 13.187406 3.407526 10.794287 48 H 9.379968 5.896472 11.127644 3.407679 8.730740 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806680 6.132901 8.072653 7.511248 8.386435 33 H 5.708261 4.907768 6.802914 6.144444 6.995945 34 H 7.046346 6.460872 8.261847 7.767145 8.585674 35 H 6.210594 4.666865 7.148839 5.851391 7.000137 36 H 7.675812 6.348602 8.731775 7.586142 8.698040 37 H 6.506452 5.547147 7.602818 6.796273 7.734592 38 H 6.923530 5.234019 7.772248 6.307249 7.508881 39 H 8.794300 7.001026 9.677534 8.075056 9.362677 40 H 11.139095 10.223017 12.373530 11.552601 12.568867 41 H 11.209044 9.477011 12.140737 10.555269 11.848426 42 H 9.171622 8.483552 10.283679 9.673208 10.517194 43 H 2.924594 4.318393 4.259794 5.319258 5.300340 44 H 9.620328 8.122379 10.324557 8.939360 10.016420 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149479 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311714 3.267958 0.000000 34 H 9.946157 2.606810 1.780840 0.000000 35 H 8.241628 3.058889 4.236009 4.729364 0.000000 36 H 9.976013 2.501621 4.708848 4.530437 1.776864 37 H 9.043393 2.479587 4.850441 4.872739 1.774776 38 H 8.674161 4.031669 2.578970 3.457737 3.465978 39 H 10.510398 4.294652 4.522940 4.587784 3.518081 40 H 13.925518 4.492718 6.144089 4.650081 6.463201 41 H 12.992157 5.782403 6.599055 6.127678 5.550943 42 H 11.787524 4.886533 3.596467 2.547342 6.813421 43 H 6.635376 5.148400 4.650944 5.354868 5.913588 44 H 10.991158 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840235 5.913431 7.066163 6.677310 46 H 4.599561 5.560270 4.419285 5.953916 3.807321 47 H 2.671930 8.952783 7.692715 9.102623 8.169162 48 H 2.674016 8.039522 6.635868 8.292884 6.068409 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971077 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390814 7.161699 4.508391 5.347540 4.611213 43 H 6.816815 5.600650 6.644496 8.326986 9.338626 44 H 7.239404 8.323883 3.672627 4.672843 7.087210 45 H 7.988912 6.719555 7.451185 9.300768 11.178517 46 H 5.513835 4.932341 4.323095 5.981063 9.463464 47 H 9.719151 8.517690 8.802952 10.735898 13.278239 48 H 7.830190 7.208877 6.394269 8.049125 11.893670 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468447 7.587731 0.000000 44 H 5.796656 4.162824 9.281037 0.000000 45 H 11.648573 9.217338 2.265001 10.098774 0.000000 46 H 8.456096 7.926564 4.785229 7.369494 4.294129 47 H 13.192794 11.099748 4.712143 11.254601 2.455969 48 H 10.498179 10.077500 6.340725 8.904343 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186858348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 2796 2612. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3147 596. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000261 -0.000001241 -0.000000889 2 9 0.000000153 -0.000001093 -0.000000298 3 9 0.000000020 0.000000302 -0.000000155 4 8 -0.000000080 0.000000555 0.000000204 5 7 -0.000000128 -0.000000523 0.000001243 6 7 0.000000071 -0.000000023 -0.000000618 7 7 -0.000000132 0.000000109 0.000001384 8 7 -0.000000164 -0.000000653 0.000002092 9 7 -0.000000127 0.000001333 0.000000123 10 6 0.000000017 -0.000000032 0.000000015 11 6 0.000000093 -0.000000182 -0.000000716 12 6 0.000000004 -0.000000637 0.000000498 13 6 0.000000027 0.000000069 -0.000000021 14 6 0.000000098 0.000000412 -0.000001181 15 6 0.000000047 -0.000000436 -0.000000608 16 6 0.000000015 -0.000000483 -0.000000203 17 6 -0.000000089 0.000000678 0.000000057 18 6 0.000000116 -0.000000413 -0.000000489 19 6 0.000000068 -0.000000404 -0.000000258 20 6 -0.000000101 0.000000760 0.000000053 21 6 -0.000000143 -0.000000764 0.000001509 22 6 0.000000160 -0.000001064 -0.000000677 23 6 -0.000000013 0.000000216 -0.000000121 24 6 0.000000081 -0.000000026 -0.000000420 25 6 -0.000000274 0.000000060 0.000002108 26 6 0.000000147 -0.000000335 -0.000000486 27 6 -0.000000022 0.000000659 -0.000000244 28 6 0.000000044 0.000000031 -0.000000429 29 6 0.000000009 0.000001004 -0.000000026 30 6 -0.000000003 0.000000694 -0.000000156 31 6 -0.000000238 0.000000991 0.000000072 32 1 0.000000160 -0.000000611 -0.000000885 33 1 0.000000011 -0.000000594 0.000000580 34 1 0.000000059 -0.000001088 0.000000340 35 1 0.000000040 0.000000839 -0.000001002 36 1 0.000000082 0.000000580 -0.000001210 37 1 0.000000168 0.000000279 -0.000001677 38 1 -0.000000143 0.000000621 0.000000722 39 1 -0.000000116 0.000001100 0.000000196 40 1 0.000000131 -0.000000833 -0.000000380 41 1 -0.000000131 0.000001253 0.000000134 42 1 -0.000000014 -0.000001353 0.000001328 43 1 0.000000214 -0.000001431 -0.000000800 44 1 -0.000000311 0.000000386 0.000002429 45 1 0.000000153 -0.000000862 -0.000000686 46 1 -0.000000096 0.000000884 -0.000000151 47 1 0.000000048 -0.000000243 -0.000000432 48 1 -0.000000170 0.000001510 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000021 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 DE= -1.36D-12 DEPred=-3.77D-12 R= 3.62D-01 Trust test= 3.62D-01 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00232 0.00290 0.00321 0.00536 Eigenvalues --- 0.00655 0.00982 0.01255 0.01465 0.01503 Eigenvalues --- 0.01806 0.01894 0.02009 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02194 0.02210 0.02214 0.02234 0.02241 Eigenvalues --- 0.02249 0.02270 0.02279 0.02306 0.02449 Eigenvalues --- 0.02464 0.02519 0.02896 0.03497 0.03917 Eigenvalues --- 0.04867 0.04918 0.05518 0.05561 0.05633 Eigenvalues --- 0.05713 0.05865 0.06101 0.06559 0.06642 Eigenvalues --- 0.07366 0.08178 0.08371 0.09248 0.12943 Eigenvalues --- 0.14304 0.15092 0.15311 0.15970 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16016 Eigenvalues --- 0.16052 0.16075 0.16210 0.16837 0.17466 Eigenvalues --- 0.18095 0.19021 0.20163 0.21811 0.22089 Eigenvalues --- 0.22531 0.22732 0.23228 0.23855 0.24058 Eigenvalues --- 0.24500 0.24676 0.24794 0.25005 0.25008 Eigenvalues --- 0.25122 0.25622 0.25851 0.26617 0.27144 Eigenvalues --- 0.27749 0.29109 0.29402 0.31085 0.31419 Eigenvalues --- 0.32237 0.33092 0.33752 0.34445 0.34530 Eigenvalues --- 0.34540 0.34582 0.34788 0.35068 0.35298 Eigenvalues --- 0.35405 0.35419 0.35455 0.35530 0.35558 Eigenvalues --- 0.35587 0.35641 0.35826 0.35936 0.36045 Eigenvalues --- 0.36271 0.40954 0.41803 0.42476 0.42643 Eigenvalues --- 0.43038 0.44142 0.44994 0.45678 0.46401 Eigenvalues --- 0.46728 0.46838 0.47555 0.47660 0.47725 Eigenvalues --- 0.48956 0.49492 0.49774 0.51166 0.52584 Eigenvalues --- 0.53539 0.53952 0.55944 0.56967 0.61038 Eigenvalues --- 0.63725 0.66464 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.49057716D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33032598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 -0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 -0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 -0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96766 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 -0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14875 -0.00000 0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 -0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15840 -0.00000 0.00000 -0.00000 -0.00000 2.15840 A42 2.13366 -0.00000 0.00000 -0.00000 -0.00000 2.13366 A43 2.05312 0.00000 0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00019 -0.00000 0.00000 0.00000 0.00000 2.00019 A46 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A47 2.20817 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 -0.00000 0.00000 0.00000 0.00000 2.11134 A50 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06781 0.00000 0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A53 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A55 2.14378 -0.00000 0.00000 0.00000 0.00000 2.14378 A56 2.21103 0.00000 0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A58 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A59 2.25243 -0.00000 0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 -0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 0.00000 0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07336 -0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A71 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 -0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A79 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A80 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A81 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A82 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D2 3.12627 -0.00000 0.00000 -0.00000 -0.00000 3.12627 D3 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13251 0.00000 0.00000 -0.00000 -0.00000 3.13251 D5 -2.79521 -0.00000 0.00000 0.00000 0.00000 -2.79520 D6 -0.71522 0.00000 0.00000 0.00000 0.00000 -0.71522 D7 1.40802 0.00000 0.00000 0.00000 0.00000 1.40802 D8 3.10170 0.00000 0.00000 0.00000 0.00000 3.10170 D9 0.00179 0.00000 0.00000 -0.00000 -0.00000 0.00179 D10 -0.99481 0.00000 0.00000 -0.00000 -0.00000 -0.99481 D11 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0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.993273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722666 2.571860 2 9 0 -3.563211 -1.079026 1.751154 3 9 0 -7.003422 -1.085906 -1.415163 4 8 0 -0.861049 0.261815 -1.267196 5 7 0 -2.107417 2.032403 0.712550 6 7 0 1.542996 -1.031352 0.240432 7 7 0 -1.803212 2.730185 -0.401228 8 7 0 -3.486648 3.731694 0.713666 9 7 0 8.625020 0.979095 -1.666835 10 6 0 -1.548491 -0.219670 -0.143563 11 6 0 -0.888590 -1.574666 0.260130 12 6 0 -1.410698 0.799488 1.010316 13 6 0 -3.027495 -0.455816 -0.472250 14 6 0 -0.801807 -2.523289 -0.936534 15 6 0 0.472856 -1.397995 0.874658 16 6 0 -3.961874 -0.871108 0.476151 17 6 0 -3.506023 -0.266424 -1.770075 18 6 0 2.642429 -0.977844 1.065742 19 6 0 -5.299027 -1.089459 0.191718 20 6 0 -4.839473 -0.473305 -2.106980 21 6 0 -3.113889 2.640295 1.359467 22 6 0 2.393892 -1.320054 2.371696 23 6 0 -5.716082 -0.881637 -1.114390 24 6 0 3.935411 -0.568209 0.499881 25 6 0 -2.660004 3.737379 -0.356175 26 6 0 5.118501 -0.610075 1.251135 27 6 0 3.993888 -0.121218 -0.827452 28 6 0 6.324521 -0.212833 0.699303 29 6 0 5.195571 0.277645 -1.389807 30 6 0 6.370476 0.235315 -0.628197 31 6 0 7.613578 0.645434 -1.201621 32 1 0 -1.537100 -2.017812 1.022849 33 1 0 -0.349854 1.024249 1.148829 34 1 0 -1.820088 0.405598 1.940709 35 1 0 -0.139139 -2.106846 -1.696448 36 1 0 -1.790169 -2.680225 -1.376167 37 1 0 -0.406789 -3.491970 -0.619589 38 1 0 -1.040628 1.219523 -1.328222 39 1 0 -2.795523 0.044817 -2.527638 40 1 0 -5.988119 -1.409994 0.963784 41 1 0 -5.199834 -0.323445 -3.118367 42 1 0 -3.530524 2.262038 2.282755 43 1 0 3.076463 -1.352371 3.208770 44 1 0 -2.679229 4.499902 -1.122587 45 1 0 5.104015 -0.963590 2.277027 46 1 0 3.078092 -0.091458 -1.407341 47 1 0 7.235380 -0.249783 1.287307 48 1 0 5.231971 0.623987 -2.417289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609351 4.267314 6.290231 0.000000 5 N 5.067195 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325215 8.705472 3.118438 4.789051 7 N 5.928321 4.715977 6.529380 2.780364 1.349053 8 N 7.147304 4.921918 6.333158 4.780967 2.188577 9 N 9.349271 12.824644 15.766286 9.521539 11.043375 10 C 3.857283 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665184 2.951435 6.380926 2.403802 1.447121 13 C 5.008016 2.370424 4.134501 2.416696 2.905430 14 C 3.915739 4.115205 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219492 1.351960 3.588066 3.733348 3.453298 17 C 6.246464 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244197 9.960372 4.387905 5.634481 19 C 6.523758 2.333454 2.342443 4.863129 4.494848 20 C 7.389500 4.108642 2.352991 4.132009 4.657515 21 C 5.947504 3.766783 6.059011 4.199025 1.342021 22 C 1.712040 5.994184 10.134330 5.132103 5.852650 23 C 7.483444 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619446 11.117261 5.178564 6.582111 25 C 7.068151 5.334264 6.576535 4.018176 2.086736 26 C 4.704933 8.708735 12.420813 6.546541 7.712759 27 C 4.969414 8.042161 11.055173 4.889836 6.650986 28 C 6.078748 9.981178 13.522843 7.464905 8.725757 29 C 6.287353 9.403321 12.274989 6.057881 7.799533 30 C 6.764199 10.298881 13.462024 7.259750 8.769367 31 C 8.189404 11.688167 14.720728 8.483558 10.004273 32 H 2.771391 2.348802 6.057477 3.301219 4.101924 33 H 3.280639 3.887445 7.436180 2.584530 2.072618 34 H 3.389969 2.297503 6.352434 3.351280 2.058501 35 H 4.375199 4.966553 6.945490 2.513159 5.177912 36 H 4.787009 3.935435 5.451732 3.087190 5.164518 37 H 3.825622 4.626632 7.066658 3.836229 5.931731 38 H 5.200452 4.596663 6.393549 0.976308 2.442041 39 H 6.453107 4.490037 4.496949 2.319051 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193560 41 H 8.345135 5.192463 2.595223 4.753359 5.457928 42 H 5.849399 3.383250 6.078186 4.871257 2.131552 43 H 2.448005 6.803281 11.093053 6.176071 6.675359 44 H 8.004608 6.337528 7.070043 4.613900 3.127819 45 H 4.437426 8.683932 12.658485 7.045929 7.964189 46 H 4.894124 7.420127 10.130445 3.957432 5.991179 47 H 6.781159 10.840313 14.517091 8.505256 9.634655 48 H 7.110464 9.880860 12.394872 6.211181 8.102231 6 7 8 9 10 6 N 0.000000 7 N 5.075234 0.000000 8 N 6.943189 2.253878 0.000000 9 N 7.604908 10.649700 12.646584 0.000000 10 C 3.219250 2.972023 4.483812 10.356530 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559355 2.423658 3.604913 10.388216 1.545674 13 C 4.661389 3.413871 4.376352 11.801149 1.533380 14 C 3.018150 5.374789 7.004023 10.082912 2.548136 15 C 1.296870 4.883671 6.482075 8.863832 2.551679 16 C 5.512244 4.289397 4.633362 12.901377 2.575429 17 C 5.488156 3.708500 4.706835 12.195253 2.545518 18 C 1.375774 5.972036 7.737525 6.862068 4.427308 19 C 6.842444 5.211717 5.176937 14.199022 3.864644 20 C 6.823318 4.731894 5.241011 13.549751 3.840560 21 C 6.034883 2.196816 1.321802 12.236015 3.590121 22 C 2.312933 6.458268 7.927797 7.773209 4.804139 23 C 7.385945 5.372561 5.440128 14.471860 4.330072 24 C 2.450605 6.680060 8.580316 5.392702 5.532511 25 C 6.384508 1.323087 1.352011 11.690925 4.115689 26 C 3.739416 7.861155 9.653415 4.830702 6.822491 27 C 2.824108 6.474453 8.554437 4.833491 5.585280 28 C 4.872731 8.713930 10.574428 3.508789 7.918003 29 C 4.208616 7.481658 9.577890 3.511396 6.876250 30 C 5.065917 8.548981 10.544579 2.591321 7.946818 31 C 6.460888 9.677952 11.679398 1.162226 9.263443 32 H 3.327503 4.964100 6.078910 10.930898 2.143353 33 H 2.938292 2.724913 4.166426 9.406293 2.157392 34 H 4.033126 3.299797 3.917393 11.065421 2.192923 35 H 2.781685 5.276705 7.148638 9.291630 2.821198 36 H 4.054895 5.497565 6.954003 11.043156 2.762617 37 H 3.255141 6.380666 7.965201 10.132163 3.498290 38 H 3.768584 1.929496 4.057502 9.674566 1.931998 39 H 5.257671 3.566161 4.957496 11.490982 2.703490 40 H 7.575244 6.042996 5.723363 15.039008 4.727938 41 H 7.566268 5.314559 5.836406 13.961738 4.710895 42 H 6.384208 3.225917 2.150315 12.845329 3.996793 43 H 3.356427 7.315092 8.668776 7.745563 5.823344 44 H 7.090823 2.102299 2.147998 11.852355 4.950901 45 H 4.102824 8.278092 9.914095 5.632544 7.118181 46 H 2.440301 5.727221 7.887393 5.655249 4.797795 47 H 5.840379 9.665791 11.451773 3.488294 8.899701 48 H 4.838611 7.615404 9.771133 3.493145 7.201128 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835544 4.483664 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426040 5.897964 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853226 5.820330 20 C 4.735576 4.805625 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598409 6.105730 5.422874 22 C 3.911295 4.562973 6.182748 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184279 6.521188 24 C 4.933703 5.541843 7.031339 5.322299 3.580264 25 C 5.633433 3.472645 4.210867 6.556345 6.140181 26 C 6.164225 6.683959 8.327731 6.595175 4.727005 27 C 5.209025 5.782270 7.038319 5.364749 4.114001 28 C 7.353668 7.807377 9.428243 7.668032 5.973051 29 C 6.570416 7.048099 8.306545 6.634699 5.499055 30 C 7.533870 7.971806 9.424640 7.690684 6.301444 31 C 8.907997 9.292683 10.722740 8.996098 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832355 4.230106 3.105963 35 H 2.161734 4.170158 3.545020 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736254 3.770821 3.740951 39 H 3.745767 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634578 6.461601 41 H 5.618418 5.715291 3.426151 5.379809 7.019851 42 H 5.078497 2.872597 3.902540 6.380366 5.604073 43 H 4.946265 5.440433 7.184150 5.796169 3.496988 44 H 6.482182 4.455503 5.010326 7.272176 6.979242 45 H 6.352370 6.866913 8.598710 6.902055 4.858290 46 H 4.551366 5.175721 6.187515 4.603159 3.701595 47 H 8.295137 8.713918 10.414658 8.643534 6.871711 48 H 7.033059 7.476920 8.553825 6.964514 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631427 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289151 6.805322 4.477670 4.968742 22 C 6.647586 7.285150 1.372732 7.999155 8.549683 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903128 7.785803 1.469627 9.254271 9.154415 25 C 4.860636 4.329584 7.236779 5.528381 5.054232 26 C 9.117124 9.144847 2.510091 10.482227 10.509847 27 C 8.096657 7.560310 2.478797 9.398642 8.932492 28 C 10.309851 10.136089 3.778534 11.667604 11.514244 29 C 9.415956 8.726875 3.758258 10.700784 10.088625 30 C 10.449938 9.954942 4.270775 11.773045 11.329249 31 C 11.794316 11.171399 5.699849 13.102924 12.535937 32 H 2.737396 3.839849 4.307184 3.962917 4.804892 33 H 4.134194 4.488568 3.601255 5.466090 5.744531 34 H 2.891739 4.130849 4.753266 4.170993 5.125713 35 H 4.567334 3.837771 4.079395 5.587906 4.993008 36 H 3.379391 2.987600 5.339377 4.159433 3.834427 37 H 4.550626 4.618769 4.296382 5.510379 5.565371 38 H 4.019972 2.912292 4.911660 5.076965 4.231235 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865558 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642319 4.776940 7.076956 4.328114 5.335281 43 H 7.565514 8.324500 2.218383 8.906209 9.575593 44 H 5.748817 4.880645 7.944466 6.311237 5.510760 45 H 9.243487 9.539278 2.743505 10.610732 10.878090 46 H 7.329155 6.596420 2.663010 8.586566 7.957583 47 H 11.243777 11.168062 4.655573 12.610184 12.544848 48 H 9.753670 8.807058 4.626348 10.983840 10.135794 21 22 23 24 25 21 C 0.000000 22 C 6.858908 0.000000 23 C 5.029451 8.838364 0.000000 24 C 7.792690 2.538748 9.790579 0.000000 25 C 2.086392 7.652501 5.590152 7.922779 0.000000 26 C 8.851491 3.030383 11.093135 1.402083 9.054774 27 C 7.932784 3.772498 9.743925 1.401797 7.706176 28 C 9.882294 4.412785 12.194790 2.423614 9.871165 29 C 9.065745 4.954891 10.976518 2.423714 8.645705 30 C 9.984383 5.218405 12.147792 2.801384 9.689583 31 C 11.207907 6.623960 13.417130 4.230478 10.762034 32 H 4.929252 4.214137 4.829345 5.685352 6.023690 33 H 3.208717 3.810419 6.127884 4.617418 3.868192 34 H 2.646815 4.573975 5.115601 6.012492 4.133025 35 H 6.381466 4.856448 5.739532 4.877830 6.504311 36 H 6.127304 5.779525 4.326227 6.384547 6.556114 37 H 6.989258 4.637760 5.936941 5.353158 7.576929 38 H 3.679766 5.651086 5.130347 5.594544 3.147515 39 H 4.684810 7.266111 3.374203 7.405886 4.285864 40 H 4.982229 8.499907 2.161475 9.969969 6.270095 41 H 5.760721 9.423305 2.143365 9.828750 5.529080 42 H 1.081261 6.923727 5.118589 8.181023 3.146171 43 H 7.594850 1.080574 9.809187 2.948013 8.457034 44 H 3.131719 8.474577 6.179281 8.489500 1.081295 45 H 9.020191 2.735104 11.339441 2.163379 9.450548 46 H 7.311520 4.032207 8.834460 2.144710 6.977871 47 H 10.745470 5.075568 13.187409 3.407525 10.794310 48 H 9.379913 5.896470 11.127637 3.407679 8.730674 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806678 6.132904 8.072652 7.511251 8.386435 33 H 5.708273 4.907736 6.802920 6.144413 6.995932 34 H 7.046355 6.460848 8.261852 7.767121 8.585663 35 H 6.210584 4.666881 7.148832 5.851406 7.000141 36 H 7.675804 6.348616 8.731769 7.586155 8.698044 37 H 6.506440 5.547173 7.602811 6.796298 7.734601 38 H 6.923539 5.233996 7.772253 6.307227 7.508873 39 H 8.794305 7.001022 9.677538 8.075051 9.362676 40 H 11.139096 10.223010 12.373530 11.552595 12.568864 41 H 11.209047 9.477009 12.140740 10.555267 11.848427 42 H 9.171636 8.483518 10.283687 9.673172 10.517179 43 H 2.924596 4.318390 4.259795 5.319255 5.300338 44 H 9.620343 8.122336 10.324566 8.939314 10.016400 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311700 3.267959 0.000000 34 H 9.946145 2.606811 1.780840 0.000000 35 H 8.241633 3.058889 4.236007 4.729363 0.000000 36 H 9.976018 2.501622 4.708847 4.530438 1.776864 37 H 9.043404 2.479587 4.850441 4.872738 1.774776 38 H 8.674151 4.031669 2.578970 3.457736 3.465978 39 H 10.510397 4.294651 4.522941 4.587784 3.518083 40 H 13.925514 4.492717 6.144088 4.650080 6.463205 41 H 12.992157 5.782401 6.599056 6.127677 5.550946 42 H 11.787506 4.886534 3.596468 2.547343 6.813421 43 H 6.635373 5.148400 4.650948 5.354871 5.913585 44 H 10.991134 6.956145 4.760828 5.185097 7.101444 45 H 4.581250 6.840230 5.913460 7.066186 6.677290 46 H 4.599561 5.560275 4.419232 5.953878 3.807354 47 H 2.671930 8.952780 7.692731 9.102635 8.169150 48 H 2.674015 8.039526 6.635825 8.292851 6.068433 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971416 4.806462 0.000000 39 H 3.124496 4.674994 2.428618 0.000000 40 H 4.971081 6.163842 6.053538 4.949664 0.000000 41 H 4.496163 6.265519 4.783759 2.503055 4.297202 42 H 6.390815 7.161699 4.508390 5.347540 4.611212 43 H 6.816814 5.600648 6.644499 8.326988 9.338626 44 H 7.239403 8.323882 3.672627 4.672845 7.087213 45 H 7.988895 6.719527 7.451204 9.300774 11.178521 46 H 5.513860 4.932386 4.323053 5.981053 9.463454 47 H 9.719140 8.517675 8.802964 10.735904 13.278242 48 H 7.830211 7.208914 6.394234 8.049117 11.893661 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468449 7.587735 0.000000 44 H 5.796660 4.162823 9.281042 0.000000 45 H 11.648577 9.217373 2.265008 10.098812 0.000000 46 H 8.456091 7.926510 4.785225 7.369424 4.294129 47 H 13.192799 11.099769 4.712145 11.254624 2.455969 48 H 10.498175 10.077448 6.340721 8.904272 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188721053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3261 565. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2888 1267. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000236 -0.000001262 -0.000000824 2 9 0.000000133 -0.000001093 -0.000000328 3 9 -0.000000028 0.000000293 -0.000000174 4 8 -0.000000053 0.000000567 0.000000260 5 7 -0.000000032 -0.000000478 0.000001139 6 7 0.000000044 -0.000000026 -0.000000519 7 7 -0.000000245 0.000000091 0.000001563 8 7 -0.000000170 -0.000000558 0.000002048 9 7 -0.000000164 0.000001315 0.000000139 10 6 -0.000000039 -0.000000024 -0.000000016 11 6 0.000000111 -0.000000184 -0.000000710 12 6 0.000000001 -0.000000600 0.000000542 13 6 0.000000003 0.000000035 -0.000000014 14 6 0.000000088 0.000000437 -0.000001156 15 6 0.000000135 -0.000000427 -0.000000704 16 6 0.000000122 -0.000000460 -0.000000211 17 6 -0.000000079 0.000000676 0.000000077 18 6 0.000000163 -0.000000398 -0.000000551 19 6 0.000000046 -0.000000422 -0.000000249 20 6 -0.000000039 0.000000785 0.000000017 21 6 -0.000000112 -0.000000863 0.000001493 22 6 0.000000146 -0.000001039 -0.000000794 23 6 -0.000000013 0.000000215 -0.000000092 24 6 0.000000013 -0.000000035 -0.000000419 25 6 -0.000000222 0.000000024 0.000002032 26 6 0.000000055 -0.000000335 -0.000000508 27 6 -0.000000035 0.000000627 -0.000000177 28 6 0.000000035 0.000000017 -0.000000341 29 6 -0.000000142 0.000000975 -0.000000101 30 6 -0.000000084 0.000000656 -0.000000097 31 6 0.000000019 0.000001081 -0.000000044 32 1 0.000000163 -0.000000599 -0.000000888 33 1 -0.000000003 -0.000000613 0.000000572 34 1 0.000000065 -0.000001071 0.000000345 35 1 0.000000037 0.000000830 -0.000001007 36 1 0.000000080 0.000000571 -0.000001216 37 1 0.000000176 0.000000273 -0.000001689 38 1 -0.000000161 0.000000605 0.000000692 39 1 -0.000000142 0.000001102 0.000000197 40 1 0.000000117 -0.000000838 -0.000000367 41 1 -0.000000131 0.000001255 0.000000136 42 1 -0.000000025 -0.000001377 0.000001378 43 1 0.000000225 -0.000001438 -0.000000760 44 1 -0.000000325 0.000000401 0.000002441 45 1 0.000000163 -0.000000835 -0.000000661 46 1 -0.000000059 0.000000865 -0.000000151 47 1 0.000000077 -0.000000222 -0.000000406 48 1 -0.000000149 0.000001500 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000022 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 77 DE= -2.91D-11 DEPred=-3.99D-12 R= 7.29D+00 Trust test= 7.29D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00134 0.00221 0.00295 0.00324 0.00536 Eigenvalues --- 0.00650 0.00983 0.01263 0.01455 0.01502 Eigenvalues --- 0.01805 0.01894 0.02012 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02194 0.02210 0.02213 0.02236 0.02242 Eigenvalues --- 0.02249 0.02270 0.02280 0.02306 0.02450 Eigenvalues --- 0.02464 0.02518 0.02895 0.03504 0.03918 Eigenvalues --- 0.04863 0.04919 0.05524 0.05566 0.05635 Eigenvalues --- 0.05714 0.05860 0.06113 0.06562 0.06652 Eigenvalues --- 0.07346 0.08202 0.08373 0.09250 0.12930 Eigenvalues --- 0.14336 0.15052 0.15277 0.15969 0.15983 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16016 Eigenvalues --- 0.16052 0.16077 0.16211 0.16846 0.17466 Eigenvalues --- 0.18072 0.19045 0.20114 0.21785 0.22088 Eigenvalues --- 0.22529 0.22735 0.23227 0.23850 0.24077 Eigenvalues --- 0.24483 0.24678 0.24788 0.24997 0.25010 Eigenvalues --- 0.25124 0.25628 0.25851 0.26629 0.27179 Eigenvalues --- 0.27739 0.29109 0.29402 0.31065 0.31425 Eigenvalues --- 0.32231 0.33091 0.33777 0.34448 0.34531 Eigenvalues --- 0.34537 0.34586 0.34787 0.35095 0.35293 Eigenvalues --- 0.35405 0.35419 0.35458 0.35531 0.35557 Eigenvalues --- 0.35590 0.35640 0.35820 0.35940 0.36044 Eigenvalues --- 0.36284 0.41014 0.41824 0.42477 0.42587 Eigenvalues --- 0.43027 0.44122 0.44989 0.45681 0.46398 Eigenvalues --- 0.46740 0.46867 0.47570 0.47659 0.47742 Eigenvalues --- 0.48941 0.49574 0.49789 0.51169 0.52564 Eigenvalues --- 0.53551 0.53942 0.55965 0.56964 0.61046 Eigenvalues --- 0.63721 0.66478 1.26491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.14746445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33782148D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 -0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.152315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722653 2.571857 2 9 0 -3.563214 -1.079044 1.751144 3 9 0 -7.003416 -1.085906 -1.415183 4 8 0 -0.861047 0.261835 -1.267184 5 7 0 -2.107429 2.032400 0.712573 6 7 0 1.543000 -1.031350 0.240427 7 7 0 -1.803225 2.730194 -0.401198 8 7 0 -3.486669 3.731683 0.713701 9 7 0 8.625033 0.979053 -1.666851 10 6 0 -1.548492 -0.219662 -0.143559 11 6 0 -0.888588 -1.574661 0.260124 12 6 0 -1.410705 0.799486 1.010330 13 6 0 -3.027494 -0.455810 -0.472252 14 6 0 -0.801803 -2.523273 -0.936548 15 6 0 0.472858 -1.397990 0.874652 16 6 0 -3.961874 -0.871115 0.476141 17 6 0 -3.506019 -0.266407 -1.770077 18 6 0 2.642431 -0.977838 1.065739 19 6 0 -5.299026 -1.089469 0.191703 20 6 0 -4.839467 -0.473290 -2.106987 21 6 0 -3.113906 2.640280 1.359493 22 6 0 2.393891 -1.320041 2.371694 23 6 0 -5.716078 -0.881635 -1.114405 24 6 0 3.935415 -0.568208 0.499877 25 6 0 -2.660023 3.737382 -0.356138 26 6 0 5.118493 -0.610008 1.251153 27 6 0 3.993905 -0.121292 -0.827481 28 6 0 6.324514 -0.212777 0.699318 29 6 0 5.195590 0.277559 -1.389839 30 6 0 6.370484 0.235294 -0.628207 31 6 0 7.613588 0.645401 -1.201634 32 1 0 -1.537097 -2.017813 1.022839 33 1 0 -0.349861 1.024249 1.148846 34 1 0 -1.820095 0.405587 1.940719 35 1 0 -0.139139 -2.106822 -1.696461 36 1 0 -1.790165 -2.680213 -1.376178 37 1 0 -0.406777 -3.491955 -0.619611 38 1 0 -1.040633 1.219542 -1.328205 39 1 0 -2.795519 0.044844 -2.527635 40 1 0 -5.988119 -1.410014 0.963764 41 1 0 -5.199825 -0.323421 -3.118374 42 1 0 -3.530541 2.262012 2.282777 43 1 0 3.076460 -1.352360 3.208769 44 1 0 -2.679250 4.499913 -1.122543 45 1 0 5.103996 -0.963458 2.277068 46 1 0 3.078118 -0.091581 -1.407385 47 1 0 7.235365 -0.249675 1.287341 48 1 0 5.232002 0.623842 -2.417340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609341 4.267314 6.290231 0.000000 5 N 5.067179 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325219 8.705472 3.118439 4.789062 7 N 5.928306 4.715976 6.529378 2.780364 1.349052 8 N 7.147288 4.921915 6.333153 4.780967 2.188577 9 N 9.349273 12.824656 15.766287 9.521547 11.043411 10 C 3.857276 2.896125 5.667769 1.402481 2.473289 11 C 2.832783 3.102000 6.358983 2.388754 3.834211 12 C 3.665169 2.951436 6.380927 2.403802 1.447121 13 C 5.008012 2.370424 4.134501 2.416696 2.905429 14 C 3.915745 4.115201 6.383974 2.805292 5.017810 15 C 1.748805 4.142444 7.825306 3.020230 4.295547 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246460 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244202 9.960372 4.387902 5.634485 19 C 6.523757 2.333454 2.342443 4.863129 4.494849 20 C 7.389498 4.108642 2.352991 4.132009 4.657514 21 C 5.947489 3.766781 6.059008 4.199024 1.342021 22 C 1.712040 5.994185 10.134329 5.132094 5.852642 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619453 11.117261 5.178564 6.582124 25 C 7.068136 5.334262 6.576530 4.018176 2.086736 26 C 4.704933 8.708732 12.420809 6.546529 7.712738 27 C 4.969415 8.042179 11.055178 4.889856 6.651047 28 C 6.078749 9.981179 13.522840 7.464897 8.725747 29 C 6.287354 9.403340 12.274992 6.057900 7.799595 30 C 6.764200 10.298891 13.462025 7.259755 8.769395 31 C 8.189406 11.688179 14.720728 8.483565 10.004305 32 H 2.771393 2.348801 6.057479 3.301219 4.101922 33 H 3.280622 3.887446 7.436181 2.584528 2.072618 34 H 3.389956 2.297506 6.352437 3.351280 2.058500 35 H 4.375208 4.966548 6.945479 2.513159 5.177911 36 H 4.787014 3.935428 5.451726 3.087198 5.164520 37 H 3.825633 4.626631 7.066658 3.836229 5.931731 38 H 5.200442 4.596662 6.393547 0.976308 2.442041 39 H 6.453103 4.490037 4.496948 2.319052 3.863003 40 H 6.926579 2.570928 2.606772 5.836015 5.193560 41 H 8.345133 5.192463 2.595223 4.753359 5.457927 42 H 5.849383 3.383247 6.078185 4.871255 2.131551 43 H 2.448004 6.803282 11.093053 6.176062 6.675350 44 H 8.004593 6.337525 7.070037 4.613901 3.127819 45 H 4.437426 8.683921 12.658481 7.045907 7.964136 46 H 4.894125 7.420154 10.130453 3.957472 5.991278 47 H 6.781159 10.840308 14.517086 8.505241 9.634625 48 H 7.110466 9.880886 12.394878 6.211212 8.102322 6 7 8 9 10 6 N 0.000000 7 N 5.075245 0.000000 8 N 6.943201 2.253878 0.000000 9 N 7.604908 10.649739 12.646633 0.000000 10 C 3.219255 2.972023 4.483811 10.356541 0.000000 11 C 2.491624 4.450358 5.925626 10.037114 1.560273 12 C 3.559366 2.423658 3.604913 10.388242 1.545674 13 C 4.661391 3.413869 4.376349 11.801155 1.533379 14 C 3.018146 5.374790 7.004021 10.082899 2.548136 15 C 1.296870 4.883672 6.482076 8.863832 2.551679 16 C 5.512247 4.289396 4.633358 12.901386 2.575429 17 C 5.488156 3.708498 4.706831 12.195255 2.545518 18 C 1.375774 5.972040 7.737531 6.862069 4.427309 19 C 6.842446 5.211716 5.176932 14.199028 3.864644 20 C 6.823317 4.731891 5.241006 13.549751 3.840559 21 C 6.034894 2.196816 1.321802 12.236058 3.590120 22 C 2.312932 6.458259 7.927789 7.773211 4.804134 23 C 7.385945 5.372559 5.440123 14.471862 4.330072 24 C 2.450605 6.680074 8.580333 5.392703 5.532515 25 C 6.384520 1.323087 1.352011 11.690972 4.115689 26 C 3.739418 7.861132 9.653391 4.830702 6.822483 27 C 2.824105 6.474520 8.554511 4.833492 5.585301 28 C 4.872733 8.713918 10.574417 3.508789 7.917999 29 C 4.208613 7.481728 9.577969 3.511396 6.876270 30 C 5.065917 8.549011 10.544616 2.591322 7.946826 31 C 6.460888 9.677987 11.679442 1.162226 9.263453 32 H 3.327502 4.964099 6.078907 10.930897 2.143352 33 H 2.938305 2.724913 4.166427 9.406323 2.157392 34 H 4.033136 3.299797 3.917392 11.065447 2.192924 35 H 2.781684 5.276705 7.148635 9.291620 2.821197 36 H 4.054892 5.497569 6.954002 11.043146 2.762620 37 H 3.255130 6.380667 7.965200 10.132137 3.498291 38 H 3.768591 1.929497 4.057503 9.674586 1.931998 39 H 5.257671 3.566158 4.957493 11.490983 2.703491 40 H 7.575246 6.042994 5.723359 15.039015 4.727937 41 H 7.566267 5.314556 5.836401 13.961735 4.710895 42 H 6.384218 3.225916 2.150316 12.845369 3.996790 43 H 3.356427 7.315083 8.668767 7.745567 5.823339 44 H 7.090835 2.102299 2.147998 11.852406 4.950900 45 H 4.102830 8.278036 9.914030 5.632544 7.118164 46 H 2.440295 5.727333 7.887509 5.655249 4.797831 47 H 5.840382 9.665758 11.451737 3.488294 8.899691 48 H 4.838607 7.615508 9.771250 3.493146 7.201157 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073056 0.000000 15 C 1.504125 2.897433 3.867081 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835540 4.483665 17 C 3.561487 3.641034 1.396141 3.619531 4.909841 18 C 3.670600 4.426044 5.897964 4.273204 2.218128 19 C 4.437573 4.399697 2.449942 4.853221 5.820330 20 C 4.735576 4.805625 2.440473 4.677081 6.161659 21 C 4.891460 2.532061 3.598407 6.105728 5.422875 22 C 3.911294 4.562966 6.182745 4.754439 2.436714 23 C 5.066979 5.086934 2.796814 5.184275 6.521188 24 C 4.933703 5.541854 7.031342 5.322295 3.580265 25 C 5.633432 3.472645 4.210864 6.556345 6.140182 26 C 6.164228 6.683943 8.327725 6.595189 4.727007 27 C 5.209021 5.782317 7.038333 5.364721 4.113999 28 C 7.353670 7.807370 9.428239 7.668041 5.973052 29 C 6.570412 7.048146 8.306558 6.634671 5.499053 30 C 7.533870 7.971827 9.424645 7.690674 6.301444 31 C 8.907997 9.292707 10.722746 8.996087 7.712097 32 H 1.094844 2.820160 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759255 1.090128 2.832357 4.230107 3.105965 35 H 2.161734 4.170159 3.545013 1.090882 2.736349 36 H 2.170846 4.236475 2.701117 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093087 2.718689 38 H 3.217682 2.404609 2.736252 3.770823 3.740951 39 H 3.745769 3.873550 2.128160 3.619626 4.933520 40 H 5.150479 5.082989 3.426069 5.634572 6.461603 41 H 5.618418 5.715290 3.426151 5.379807 7.019850 42 H 5.078494 2.872596 3.902538 6.380362 5.604073 43 H 4.946264 5.440425 7.184147 5.796172 3.496988 44 H 6.482182 4.455503 5.010323 7.272176 6.979243 45 H 6.352377 6.866872 8.598697 6.902087 4.858295 46 H 4.551359 5.175798 6.187538 4.603108 3.701592 47 H 8.295141 8.713897 10.414649 8.643552 6.871713 48 H 7.033053 7.476986 8.553846 6.964473 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631430 6.808189 0.000000 19 C 1.384398 2.782244 7.990190 0.000000 20 C 2.756989 1.390824 8.142454 2.423808 0.000000 21 C 3.718771 4.289148 6.805328 4.477668 4.968739 22 C 6.647586 7.285146 1.372732 7.999155 8.549680 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903131 7.785802 1.469627 9.254273 9.154414 25 C 4.860633 4.329580 7.236785 5.528377 5.054227 26 C 9.117120 9.144840 2.510092 10.482224 10.509841 27 C 8.096671 7.560319 2.478797 9.398652 8.932497 28 C 10.309850 10.136083 3.778534 11.667602 11.514239 29 C 9.415970 8.726883 3.758258 10.700795 10.088630 30 C 10.449945 9.954943 4.270776 11.773050 11.329249 31 C 11.794324 11.171401 5.699850 13.102929 12.535937 32 H 2.737396 3.839852 4.307185 3.962918 4.804894 33 H 4.134195 4.488567 3.601260 5.466091 5.744530 34 H 2.891742 4.130850 4.753271 4.170996 5.125715 35 H 4.567327 3.837763 4.079398 5.587897 4.992999 36 H 3.379385 2.987603 5.339378 4.159425 3.834427 37 H 4.550625 4.618770 4.296378 5.510378 5.565372 38 H 4.019971 2.912289 4.911661 5.076964 4.231232 39 H 3.349931 1.084243 6.597690 3.866395 2.150147 40 H 2.152639 3.865559 8.641966 1.083364 3.409746 41 H 3.840968 2.165672 8.912690 3.399011 1.084077 42 H 3.642316 4.776938 7.076962 4.328112 5.335279 43 H 7.565513 8.324496 2.218383 8.906209 9.575590 44 H 5.748814 4.880640 7.944471 6.311232 5.510755 45 H 9.243477 9.539268 2.743506 10.610725 10.878082 46 H 7.329177 6.596437 2.663009 8.586583 7.957593 47 H 11.243771 11.168053 4.655574 12.610179 12.544840 48 H 9.753691 8.807071 4.626348 10.983855 10.135803 21 22 23 24 25 21 C 0.000000 22 C 6.858901 0.000000 23 C 5.029449 8.838363 0.000000 24 C 7.792706 2.538749 9.790580 0.000000 25 C 2.086392 7.652492 5.590148 7.922794 0.000000 26 C 8.851469 3.030382 11.093131 1.402083 9.054750 27 C 7.932851 3.772501 9.743932 1.401797 7.706250 28 C 9.882285 4.412785 12.194786 2.423614 9.871153 29 C 9.065815 4.954894 10.976525 2.423714 8.645783 30 C 9.984416 5.218407 12.147794 2.801384 9.689618 31 C 11.207946 6.623962 13.417132 4.230478 10.762077 32 H 4.929249 4.214138 4.829347 5.685352 6.023687 33 H 3.208718 3.810410 6.127885 4.617431 3.868193 34 H 2.646814 4.573970 5.115604 6.012503 4.133024 35 H 6.381463 4.856454 5.739522 4.877830 6.504309 36 H 6.127303 5.779528 4.326222 6.384545 6.556116 37 H 6.989257 4.637764 5.936941 5.353147 7.576929 38 H 3.679766 5.651078 5.130345 5.594550 3.147516 39 H 4.684808 7.266107 3.374203 7.405885 4.285860 40 H 4.982227 8.499909 2.161475 9.969972 6.270092 41 H 5.760719 9.423302 2.143365 9.828747 5.529074 42 H 1.081261 6.923720 5.118587 8.181037 3.146171 43 H 7.594842 1.080574 9.809186 2.948015 8.457025 44 H 3.131719 8.474568 6.179275 8.489516 1.081295 45 H 9.020132 2.735101 11.339435 2.163380 9.450485 46 H 7.311624 4.032210 8.834472 2.144710 6.977990 47 H 10.745438 5.075566 13.187403 3.407526 10.794273 48 H 9.380014 5.896473 11.127648 3.407679 8.730792 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806682 6.132900 8.072654 7.511246 8.386434 33 H 5.708254 4.907794 6.802911 6.144469 6.995957 34 H 7.046341 6.460892 8.261846 7.767164 8.585683 35 H 6.210602 4.666853 7.148845 5.851379 7.000134 36 H 7.675818 6.348592 8.731778 7.586131 8.698037 37 H 6.506457 5.547124 7.602820 6.796250 7.734580 38 H 6.923523 5.234037 7.772245 6.307267 7.508888 39 H 8.794297 7.001029 9.677531 8.075058 9.362676 40 H 11.139095 10.223022 12.373530 11.552606 12.568870 41 H 11.209041 9.477011 12.140734 10.555268 11.848424 42 H 9.171615 8.483580 10.283678 9.673238 10.517210 43 H 2.924593 4.318396 4.259794 5.319261 5.300342 44 H 9.620318 8.122413 10.324553 8.939397 10.016438 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149479 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311727 3.267957 0.000000 34 H 9.946168 2.606810 1.780840 0.000000 35 H 8.241624 3.058889 4.236010 4.729364 0.000000 36 H 9.976009 2.501620 4.708849 4.530438 1.776864 37 H 9.043380 2.479589 4.850441 4.872739 1.774776 38 H 8.674169 4.031669 2.578970 3.457737 3.465978 39 H 10.510398 4.294654 4.522940 4.587785 3.518078 40 H 13.925520 4.492717 6.144090 4.650083 6.463196 41 H 12.992154 5.782404 6.599055 6.127679 5.550937 42 H 11.787543 4.886529 3.596468 2.547341 6.813417 43 H 6.635378 5.148400 4.650938 5.354864 5.913592 44 H 10.991180 6.956143 4.760829 5.185096 7.101442 45 H 4.581250 6.840239 5.913411 7.066148 6.677326 46 H 4.599562 5.560267 4.419325 5.953945 3.807296 47 H 2.671930 8.952784 7.692705 9.102616 8.169172 48 H 2.674016 8.039519 6.635902 8.292911 6.068389 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971422 4.806463 0.000000 39 H 3.124504 4.674997 2.428615 0.000000 40 H 4.971072 6.163841 6.053536 4.949664 0.000000 41 H 4.496165 6.265520 4.783756 2.503054 4.297202 42 H 6.390810 7.161696 4.508390 5.347538 4.611210 43 H 6.816816 5.600652 6.644491 8.326983 9.338627 44 H 7.239407 8.323883 3.672628 4.672840 7.087208 45 H 7.988925 6.719574 7.451171 9.300763 11.178515 46 H 5.513816 4.932304 4.323127 5.981069 9.463470 47 H 9.719158 8.517698 8.802943 10.735893 13.278238 48 H 7.830174 7.208845 6.394296 8.049130 11.893677 41 42 43 44 45 41 H 0.000000 42 H 6.216382 0.000000 43 H 10.468445 7.587727 0.000000 44 H 5.796653 4.162824 9.281032 0.000000 45 H 11.648570 9.217316 2.264997 10.098747 0.000000 46 H 8.456097 7.926605 4.785232 7.369548 4.294130 47 H 13.192790 11.099738 4.712143 11.254586 2.455968 48 H 10.498179 10.077542 6.340728 8.904399 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186027877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2267 2147. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2271 2112. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 -0.000001239 -0.000001034 2 9 0.000000127 -0.000001080 -0.000000372 3 9 -0.000000002 0.000000292 -0.000000146 4 8 -0.000000134 0.000000595 0.000000090 5 7 -0.000000023 -0.000000500 0.000000999 6 7 0.000000129 -0.000000087 -0.000000467 7 7 -0.000000254 0.000000145 0.000001606 8 7 -0.000000213 -0.000000294 0.000001899 9 7 -0.000000137 0.000001344 0.000000132 10 6 0.000000216 -0.000000072 0.000000182 11 6 0.000000162 -0.000000152 -0.000000586 12 6 -0.000000028 -0.000000500 0.000000439 13 6 0.000000031 0.000000117 -0.000000184 14 6 0.000000115 0.000000337 -0.000001213 15 6 0.000000064 -0.000000365 -0.000000561 16 6 -0.000000086 -0.000000560 0.000000101 17 6 -0.000000136 0.000000689 -0.000000042 18 6 0.000000035 -0.000000352 -0.000000600 19 6 0.000000024 -0.000000379 -0.000000340 20 6 -0.000000277 0.000000702 0.000000139 21 6 0.000000076 -0.000001127 0.000001615 22 6 0.000000305 -0.000001067 -0.000000702 23 6 0.000000182 0.000000285 -0.000000213 24 6 0.000000037 -0.000000028 -0.000000475 25 6 -0.000000229 -0.000000110 0.000002072 26 6 0.000000153 -0.000000325 -0.000000539 27 6 -0.000000054 0.000000659 -0.000000208 28 6 -0.000000013 -0.000000049 -0.000000327 29 6 -0.000000081 0.000000999 0.000000034 30 6 -0.000000044 0.000000693 -0.000000180 31 6 -0.000000124 0.000001028 0.000000002 32 1 0.000000178 -0.000000640 -0.000000902 33 1 -0.000000069 -0.000000574 0.000000592 34 1 0.000000034 -0.000001157 0.000000353 35 1 0.000000050 0.000000856 -0.000001004 36 1 0.000000059 0.000000593 -0.000001223 37 1 0.000000138 0.000000292 -0.000001682 38 1 -0.000000099 0.000000596 0.000000727 39 1 -0.000000071 0.000001087 0.000000226 40 1 0.000000154 -0.000000838 -0.000000366 41 1 -0.000000112 0.000001251 0.000000160 42 1 -0.000000133 -0.000001325 0.000001458 43 1 0.000000260 -0.000001429 -0.000000779 44 1 -0.000000328 0.000000399 0.000002437 45 1 0.000000155 -0.000000895 -0.000000663 46 1 -0.000000043 0.000000902 -0.000000132 47 1 0.000000085 -0.000000250 -0.000000424 48 1 -0.000000167 0.000001533 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000056 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 78 DE= 3.00D-11 DEPred=-1.15D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00135 0.00245 0.00285 0.00316 0.00537 Eigenvalues --- 0.00661 0.00982 0.01257 0.01478 0.01504 Eigenvalues --- 0.01807 0.01894 0.02006 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02183 Eigenvalues --- 0.02194 0.02210 0.02213 0.02235 0.02242 Eigenvalues --- 0.02249 0.02269 0.02279 0.02307 0.02449 Eigenvalues --- 0.02465 0.02519 0.02894 0.03492 0.03913 Eigenvalues --- 0.04849 0.04917 0.05511 0.05558 0.05633 Eigenvalues --- 0.05713 0.05863 0.06098 0.06557 0.06647 Eigenvalues --- 0.07387 0.08166 0.08369 0.09242 0.12935 Eigenvalues --- 0.14263 0.15097 0.15329 0.15969 0.15983 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16053 0.16076 0.16211 0.16840 0.17471 Eigenvalues --- 0.18070 0.19019 0.20205 0.21843 0.22088 Eigenvalues --- 0.22535 0.22730 0.23208 0.23851 0.24060 Eigenvalues --- 0.24491 0.24676 0.24790 0.24997 0.25007 Eigenvalues --- 0.25119 0.25628 0.25850 0.26628 0.27128 Eigenvalues --- 0.27775 0.29110 0.29405 0.31103 0.31379 Eigenvalues --- 0.32225 0.33110 0.33753 0.34445 0.34532 Eigenvalues --- 0.34541 0.34585 0.34787 0.35059 0.35301 Eigenvalues --- 0.35405 0.35419 0.35464 0.35527 0.35555 Eigenvalues --- 0.35588 0.35639 0.35822 0.35941 0.36048 Eigenvalues --- 0.36295 0.40960 0.41816 0.42473 0.42679 Eigenvalues --- 0.43087 0.44140 0.44947 0.45681 0.46399 Eigenvalues --- 0.46704 0.46809 0.47549 0.47659 0.47725 Eigenvalues --- 0.48947 0.49551 0.49779 0.51144 0.52491 Eigenvalues --- 0.53549 0.53858 0.55903 0.56967 0.61016 Eigenvalues --- 0.63712 0.66584 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.74462401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33743 0.66257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.73466 -0.00000 -0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 -0.00000 0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 -0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 -0.00000 0.00000 -0.00000 2.63832 R26 2.06147 0.00000 -0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 -0.00000 0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D99 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D100 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D101 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D102 0.01416 0.00000 0.00001 0.00000 0.00001 0.01416 D103 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D104 -3.12822 0.00000 0.00001 -0.00000 0.00000 -3.12822 D105 3.13675 -0.00000 -0.00000 -0.00000 -0.00000 3.13674 D106 -0.00284 0.00000 -0.00000 -0.00000 -0.00000 -0.00285 D107 -0.00408 -0.00000 -0.00000 0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 -0.00000 0.00000 -0.00000 3.13952 D109 -0.00244 0.00000 -0.00000 0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D111 3.13085 0.00000 -0.00000 0.00000 -0.00000 3.13084 D112 -0.00680 -0.00000 -0.00000 0.00000 -0.00000 -0.00680 D113 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D115 3.14029 -0.00000 0.00000 -0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D119 3.13668 -0.00000 -0.00000 0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.545233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722665 2.571859 2 9 0 -3.563212 -1.079032 1.751151 3 9 0 -7.003421 -1.085905 -1.415169 4 8 0 -0.861048 0.261820 -1.267192 5 7 0 -2.107420 2.032402 0.712557 6 7 0 1.542997 -1.031351 0.240430 7 7 0 -1.803215 2.730187 -0.401219 8 7 0 -3.486652 3.731692 0.713677 9 7 0 8.625023 0.979085 -1.666839 10 6 0 -1.548491 -0.219668 -0.143562 11 6 0 -0.888590 -1.574665 0.260128 12 6 0 -1.410700 0.799487 1.010320 13 6 0 -3.027495 -0.455814 -0.472251 14 6 0 -0.801807 -2.523285 -0.936538 15 6 0 0.472856 -1.397995 0.874656 16 6 0 -3.961874 -0.871111 0.476148 17 6 0 -3.506022 -0.266418 -1.770076 18 6 0 2.642430 -0.977843 1.065741 19 6 0 -5.299027 -1.089462 0.191713 20 6 0 -4.839471 -0.473300 -2.106982 21 6 0 -3.113893 2.640291 1.359475 22 6 0 2.393892 -1.320052 2.371695 23 6 0 -5.716081 -0.881635 -1.114395 24 6 0 3.935412 -0.568209 0.499880 25 6 0 -2.660008 3.737380 -0.356164 26 6 0 5.118498 -0.610052 1.251141 27 6 0 3.993893 -0.121242 -0.827462 28 6 0 6.324518 -0.212813 0.699308 29 6 0 5.195576 0.277618 -1.389817 30 6 0 6.370478 0.235310 -0.628200 31 6 0 7.613580 0.645426 -1.201625 32 1 0 -1.537099 -2.017813 1.022846 33 1 0 -0.349856 1.024247 1.148834 34 1 0 -1.820090 0.405594 1.940712 35 1 0 -0.139139 -2.106840 -1.696452 36 1 0 -1.790169 -2.680222 -1.376171 37 1 0 -0.406786 -3.491967 -0.619596 38 1 0 -1.040629 1.219528 -1.328217 39 1 0 -2.795522 0.044826 -2.527637 40 1 0 -5.988120 -1.410000 0.963778 41 1 0 -5.199831 -0.323436 -3.118369 42 1 0 -3.530528 2.262031 2.282762 43 1 0 3.076462 -1.352371 3.208769 44 1 0 -2.679233 4.499905 -1.122574 45 1 0 5.104008 -0.963546 2.277041 46 1 0 3.078100 -0.091499 -1.407355 47 1 0 7.235374 -0.249745 1.287319 48 1 0 5.231980 0.623941 -2.417305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609348 4.267314 6.290231 0.000000 5 N 5.067191 3.588737 6.182384 2.933906 0.000000 6 N 2.560303 5.325216 8.705472 3.118437 4.789053 7 N 5.928317 4.715977 6.529379 2.780364 1.349053 8 N 7.147301 4.921919 6.333157 4.780967 2.188577 9 N 9.349272 12.824647 15.766286 9.521540 11.043384 10 C 3.857281 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665180 2.951436 6.380926 2.403802 1.447121 13 C 5.008015 2.370424 4.134501 2.416696 2.905430 14 C 3.915740 4.115204 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219492 1.351960 3.588067 3.733348 3.453299 17 C 6.246463 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960372 4.387904 5.634482 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947501 3.766784 6.059011 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132100 5.852648 23 C 7.483444 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619448 11.117260 5.178564 6.582114 25 C 7.068147 5.334265 6.576534 4.018176 2.086736 26 C 4.704933 8.708734 12.420811 6.546536 7.712751 27 C 4.969414 8.042167 11.055174 4.889842 6.651004 28 C 6.078748 9.981178 13.522842 7.464902 8.725751 29 C 6.287353 9.403327 12.274989 6.057886 7.799551 30 C 6.764199 10.298884 13.462024 7.259751 8.769374 31 C 8.189405 11.688170 14.720727 8.483559 10.004280 32 H 2.771391 2.348802 6.057478 3.301219 4.101924 33 H 3.280634 3.887445 7.436180 2.584530 2.072618 34 H 3.389967 2.297504 6.352434 3.351280 2.058501 35 H 4.375201 4.966551 6.945487 2.513159 5.177912 36 H 4.787010 3.935433 5.451730 3.087192 5.164518 37 H 3.825625 4.626631 7.066658 3.836229 5.931731 38 H 5.200449 4.596663 6.393548 0.976308 2.442041 39 H 6.453106 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193560 41 H 8.345135 5.192463 2.595223 4.753359 5.457927 42 H 5.849396 3.383251 6.078187 4.871257 2.131552 43 H 2.448005 6.803281 11.093054 6.176069 6.675357 44 H 8.004604 6.337528 7.070042 4.613900 3.127819 45 H 4.437426 8.683928 12.658484 7.045921 7.964170 46 H 4.894124 7.420135 10.130447 3.957444 5.991209 47 H 6.781159 10.840310 14.517089 8.505250 9.634643 48 H 7.110464 9.880868 12.394873 6.211190 8.102258 6 7 8 9 10 6 N 0.000000 7 N 5.075236 0.000000 8 N 6.943192 2.253878 0.000000 9 N 7.604908 10.649709 12.646595 0.000000 10 C 3.219251 2.972023 4.483812 10.356533 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559358 2.423658 3.604913 10.388223 1.545674 13 C 4.661390 3.413870 4.376352 11.801150 1.533380 14 C 3.018149 5.374789 7.004023 10.082909 2.548136 15 C 1.296870 4.883671 6.482076 8.863833 2.551679 16 C 5.512245 4.289397 4.633362 12.901380 2.575429 17 C 5.488156 3.708499 4.706834 12.195253 2.545518 18 C 1.375774 5.972036 7.737526 6.862069 4.427308 19 C 6.842444 5.211717 5.176937 14.199024 3.864644 20 C 6.823318 4.731893 5.241010 13.549751 3.840560 21 C 6.034885 2.196816 1.321802 12.236025 3.590121 22 C 2.312933 6.458266 7.927795 7.773209 4.804138 23 C 7.385945 5.372560 5.440127 14.471860 4.330072 24 C 2.450605 6.680062 8.580320 5.392703 5.532512 25 C 6.384510 1.323087 1.352011 11.690935 4.115689 26 C 3.739416 7.861145 9.653404 4.830702 6.822487 27 C 2.824107 6.474472 8.554458 4.833492 5.585286 28 C 4.872732 8.713923 10.574421 3.508789 7.918001 29 C 4.208615 7.481678 9.577912 3.511396 6.876255 30 C 5.065917 8.548987 10.544587 2.591321 7.946820 31 C 6.460888 9.677960 11.679408 1.162226 9.263446 32 H 3.327503 4.964099 6.078910 10.930898 2.143352 33 H 2.938295 2.724913 4.166426 9.406301 2.157392 34 H 4.033129 3.299797 3.917393 11.065428 2.192924 35 H 2.781685 5.276704 7.148637 9.291628 2.821198 36 H 4.054894 5.497565 6.954003 11.043153 2.762618 37 H 3.255139 6.380666 7.965201 10.132157 3.498290 38 H 3.768586 1.929496 4.057502 9.674570 1.931998 39 H 5.257671 3.566159 4.957495 11.490982 2.703490 40 H 7.575244 6.042996 5.723363 15.039010 4.727938 41 H 7.566268 5.314557 5.836405 13.961737 4.710895 42 H 6.384211 3.225917 2.150316 12.845338 3.996793 43 H 3.356427 7.315090 8.668774 7.745564 5.823343 44 H 7.090825 2.102299 2.147998 11.852366 4.950901 45 H 4.102826 8.278072 9.914071 5.632544 7.118175 46 H 2.440299 5.727255 7.887428 5.655249 4.797806 47 H 5.840380 9.665778 11.451758 3.488294 8.899697 48 H 4.838610 7.615435 9.771167 3.493146 7.201137 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853225 5.820330 20 C 4.735576 4.805625 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422875 22 C 3.911294 4.562971 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541846 7.031340 5.322298 3.580264 25 C 5.633432 3.472645 4.210866 6.556345 6.140181 26 C 6.164226 6.683953 8.327729 6.595181 4.727005 27 C 5.209023 5.782284 7.038323 5.364740 4.114000 28 C 7.353668 7.807373 9.428241 7.668036 5.973051 29 C 6.570414 7.048113 8.306548 6.634691 5.499054 30 C 7.533870 7.971811 9.424641 7.690681 6.301444 31 C 8.907997 9.292689 10.722741 8.996095 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139810 2.572797 34 H 2.759254 1.090128 2.832355 4.230106 3.105964 35 H 2.161734 4.170158 3.545018 1.090882 2.736347 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604074 43 H 4.946264 5.440431 7.184150 5.796169 3.496988 44 H 6.482182 4.455503 5.010325 7.272175 6.979242 45 H 6.352372 6.866898 8.598705 6.902067 4.858291 46 H 4.551363 5.175745 6.187522 4.603143 3.701594 47 H 8.295139 8.713910 10.414654 8.643541 6.871711 48 H 7.033057 7.476940 8.553831 6.964501 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289151 6.805323 4.477671 4.968741 22 C 6.647586 7.285149 1.372732 7.999156 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785802 1.469627 9.254271 9.154415 25 C 4.860636 4.329582 7.236780 5.528381 5.054230 26 C 9.117122 9.144845 2.510091 10.482225 10.509845 27 C 8.096661 7.560312 2.478797 9.398645 8.932493 28 C 10.309850 10.136086 3.778534 11.667603 11.514242 29 C 9.415960 8.726877 3.758258 10.700787 10.088626 30 C 10.449940 9.954942 4.270775 11.773046 11.329249 31 C 11.794318 11.171399 5.699850 13.102925 12.535936 32 H 2.737396 3.839850 4.307185 3.962918 4.804893 33 H 4.134195 4.488568 3.601256 5.466090 5.744531 34 H 2.891740 4.130849 4.753268 4.170994 5.125713 35 H 4.567332 3.837769 4.079396 5.587904 4.993006 36 H 3.379389 2.987601 5.339378 4.159431 3.834427 37 H 4.550625 4.618769 4.296382 5.510378 5.565371 38 H 4.019972 2.912291 4.911660 5.076965 4.231234 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642320 4.776940 7.076958 4.328115 5.335281 43 H 7.565514 8.324499 2.218383 8.906209 9.575592 44 H 5.748817 4.880643 7.944466 6.311236 5.510759 45 H 9.243483 9.539275 2.743505 10.610730 10.878087 46 H 7.329162 6.596425 2.663010 8.586571 7.957586 47 H 11.243774 11.168059 4.655573 12.610182 12.544845 48 H 9.753676 8.807061 4.626348 10.983844 10.135796 21 22 23 24 25 21 C 0.000000 22 C 6.858906 0.000000 23 C 5.029451 8.838364 0.000000 24 C 7.792693 2.538749 9.790579 0.000000 25 C 2.086392 7.652498 5.590151 7.922781 0.000000 26 C 8.851481 3.030383 11.093134 1.402083 9.054763 27 C 7.932803 3.772499 9.743927 1.401797 7.706197 28 C 9.882288 4.412785 12.194788 2.423614 9.871157 29 C 9.065765 4.954892 10.976520 2.423714 8.645727 30 C 9.984391 5.218405 12.147792 2.801384 9.689590 31 C 11.207916 6.623961 13.417130 4.230478 10.762044 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810417 6.127884 4.617421 3.868192 34 H 2.646815 4.573975 5.115601 6.012495 4.133025 35 H 6.381465 4.856449 5.739529 4.877830 6.504310 36 H 6.127304 5.779526 4.326225 6.384547 6.556114 37 H 6.989258 4.637761 5.936941 5.353156 7.576929 38 H 3.679766 5.651084 5.130346 5.594545 3.147515 39 H 4.684810 7.266110 3.374203 7.405886 4.285862 40 H 4.982230 8.499908 2.161475 9.969970 6.270095 41 H 5.760721 9.423304 2.143365 9.828749 5.529078 42 H 1.081261 6.923726 5.118589 8.181026 3.146171 43 H 7.594848 1.080574 9.809187 2.948014 8.457032 44 H 3.131719 8.474574 6.179279 8.489503 1.081295 45 H 9.020170 2.735103 11.339439 2.163379 9.450525 46 H 7.311552 4.032208 8.834464 2.144710 6.977907 47 H 10.745457 5.075567 13.187407 3.407526 10.794294 48 H 9.379943 5.896471 11.127640 3.407679 8.730709 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806679 6.132902 8.072653 7.511249 8.386435 33 H 5.708265 4.907753 6.802915 6.144430 6.995938 34 H 7.046350 6.460862 8.261849 7.767134 8.585669 35 H 6.210590 4.666872 7.148837 5.851398 7.000139 36 H 7.675809 6.348608 8.731773 7.586148 8.698042 37 H 6.506447 5.547159 7.602816 6.796284 7.734596 38 H 6.923532 5.234007 7.772249 6.307238 7.508876 39 H 8.794302 7.001023 9.677535 8.075053 9.362676 40 H 11.139096 10.223014 12.373530 11.552598 12.568865 41 H 11.209045 9.477009 12.140738 10.555267 11.848426 42 H 9.171628 8.483537 10.283682 9.673191 10.517187 43 H 2.924595 4.318392 4.259794 5.319257 5.300340 44 H 9.620332 8.122358 10.324558 8.939337 10.016408 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311707 3.267958 0.000000 34 H 9.946151 2.606811 1.780840 0.000000 35 H 8.241631 3.058889 4.236008 4.729364 0.000000 36 H 9.976016 2.501622 4.708847 4.530437 1.776864 37 H 9.043398 2.479587 4.850441 4.872739 1.774776 38 H 8.674155 4.031669 2.578970 3.457737 3.465978 39 H 10.510396 4.294652 4.522941 4.587784 3.518082 40 H 13.925515 4.492717 6.144089 4.650081 6.463202 41 H 12.992156 5.782402 6.599056 6.127677 5.550944 42 H 11.787515 4.886534 3.596467 2.547343 6.813421 43 H 6.635375 5.148400 4.650946 5.354870 5.913587 44 H 10.991144 6.956144 4.760829 5.185097 7.101443 45 H 4.581250 6.840233 5.913443 7.066173 6.677302 46 H 4.599561 5.560272 4.419262 5.953899 3.807335 47 H 2.671930 8.952782 7.692721 9.102628 8.169158 48 H 2.674015 8.039523 6.635849 8.292869 6.068419 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971078 6.163841 6.053538 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390814 7.161699 4.508390 5.347540 4.611214 43 H 6.816814 5.600649 6.644497 8.326987 9.338627 44 H 7.239404 8.323882 3.672627 4.672843 7.087212 45 H 7.988905 6.719544 7.451192 9.300770 11.178519 46 H 5.513846 4.932360 4.323076 5.981057 9.463459 47 H 9.719147 8.517684 8.802956 10.735900 13.278240 48 H 7.830200 7.208893 6.394253 8.049120 11.893665 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468448 7.587734 0.000000 44 H 5.796657 4.162824 9.281039 0.000000 45 H 11.648575 9.217353 2.265004 10.098788 0.000000 46 H 8.456093 7.926540 4.785227 7.369462 4.294129 47 H 13.192795 11.099756 4.712144 11.254608 2.455969 48 H 10.498176 10.077476 6.340723 8.904309 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187885475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2045 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1286 578. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000233 -0.000001255 -0.000000829 2 9 0.000000144 -0.000001094 -0.000000299 3 9 -0.000000039 0.000000291 -0.000000171 4 8 -0.000000088 0.000000581 0.000000248 5 7 -0.000000199 -0.000000384 0.000001217 6 7 0.000000036 -0.000000041 -0.000000566 7 7 -0.000000152 0.000000070 0.000001482 8 7 -0.000000234 -0.000000652 0.000002209 9 7 -0.000000178 0.000001309 0.000000144 10 6 -0.000000049 -0.000000032 -0.000000013 11 6 0.000000070 -0.000000190 -0.000000726 12 6 0.000000009 -0.000000624 0.000000521 13 6 -0.000000041 0.000000051 -0.000000066 14 6 0.000000091 0.000000425 -0.000001187 15 6 0.000000161 -0.000000408 -0.000000682 16 6 0.000000126 -0.000000440 -0.000000305 17 6 -0.000000012 0.000000672 0.000000176 18 6 0.000000080 -0.000000387 -0.000000597 19 6 0.000000067 -0.000000420 -0.000000218 20 6 -0.000000038 0.000000781 0.000000020 21 6 -0.000000080 -0.000000905 0.000001537 22 6 0.000000164 -0.000001067 -0.000000669 23 6 -0.000000024 0.000000210 -0.000000097 24 6 0.000000095 -0.000000023 -0.000000409 25 6 -0.000000163 0.000000018 0.000001967 26 6 0.000000072 -0.000000332 -0.000000492 27 6 -0.000000053 0.000000626 -0.000000203 28 6 0.000000026 0.000000004 -0.000000317 29 6 -0.000000103 0.000000986 -0.000000092 30 6 -0.000000069 0.000000671 -0.000000134 31 6 -0.000000004 0.000001073 -0.000000032 32 1 0.000000171 -0.000000610 -0.000000888 33 1 -0.000000007 -0.000000597 0.000000581 34 1 0.000000073 -0.000001072 0.000000323 35 1 0.000000028 0.000000827 -0.000000988 36 1 0.000000102 0.000000580 -0.000001201 37 1 0.000000170 0.000000278 -0.000001682 38 1 -0.000000135 0.000000590 0.000000706 39 1 -0.000000147 0.000001093 0.000000209 40 1 0.000000117 -0.000000840 -0.000000373 41 1 -0.000000146 0.000001256 0.000000119 42 1 0.000000001 -0.000001324 0.000001282 43 1 0.000000225 -0.000001436 -0.000000775 44 1 -0.000000326 0.000000429 0.000002410 45 1 0.000000160 -0.000000837 -0.000000681 46 1 -0.000000069 0.000000867 -0.000000150 47 1 0.000000083 -0.000000220 -0.000000415 48 1 -0.000000149 0.000001498 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 RMS 0.000000669 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 0.000000025 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 DE= -5.91D-12 DEPred=-2.55D-11 R= 2.32D-01 Trust test= 2.32D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00128 0.00222 0.00300 0.00327 0.00535 Eigenvalues --- 0.00648 0.00983 0.01259 0.01459 0.01503 Eigenvalues --- 0.01805 0.01893 0.02016 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02194 0.02210 0.02214 0.02238 0.02243 Eigenvalues --- 0.02250 0.02270 0.02280 0.02307 0.02449 Eigenvalues --- 0.02465 0.02518 0.02894 0.03505 0.03917 Eigenvalues --- 0.04871 0.04921 0.05523 0.05567 0.05636 Eigenvalues --- 0.05714 0.05860 0.06118 0.06562 0.06653 Eigenvalues --- 0.07346 0.08229 0.08373 0.09246 0.12923 Eigenvalues --- 0.14334 0.15058 0.15300 0.15969 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16050 0.16077 0.16211 0.16857 0.17469 Eigenvalues --- 0.18059 0.19058 0.20112 0.21778 0.22087 Eigenvalues --- 0.22529 0.22736 0.23231 0.23843 0.24082 Eigenvalues --- 0.24474 0.24675 0.24788 0.24988 0.25011 Eigenvalues --- 0.25130 0.25637 0.25852 0.26630 0.27236 Eigenvalues --- 0.27738 0.29130 0.29403 0.31074 0.31445 Eigenvalues --- 0.32235 0.33088 0.33798 0.34450 0.34531 Eigenvalues --- 0.34534 0.34591 0.34788 0.35120 0.35290 Eigenvalues --- 0.35405 0.35420 0.35460 0.35536 0.35559 Eigenvalues --- 0.35594 0.35645 0.35819 0.35936 0.36046 Eigenvalues --- 0.36282 0.41029 0.41826 0.42481 0.42581 Eigenvalues --- 0.43024 0.44124 0.45001 0.45685 0.46396 Eigenvalues --- 0.46746 0.46930 0.47589 0.47661 0.47746 Eigenvalues --- 0.48927 0.49666 0.49817 0.51152 0.52653 Eigenvalues --- 0.53554 0.53916 0.55950 0.56969 0.61105 Eigenvalues --- 0.63692 0.66496 1.26542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.00566330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70419 0.29581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 -0.00000 -0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 -0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 0.00000 -0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 -0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 -0.00000 0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 -0.00000 0.00000 -0.00000 2.89037 R20 2.84238 0.00000 -0.00000 0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 -0.00000 -0.00000 0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 -0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 0.00000 -0.00000 0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 -0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 -0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 -0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 -0.00000 0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 0.00000 -0.00000 0.00000 0.00000 2.04335 R43 2.61630 0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 -0.00000 -0.00000 0.00000 -0.00000 2.05071 R45 2.61806 0.00000 -0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 -0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 0.00000 -0.00000 0.00000 0.00000 2.64913 R48 2.04997 0.00000 -0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 0.00000 -0.00000 0.00000 -0.00000 1.56214 A2 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 0.00000 0.00000 -0.00000 0.00000 2.09669 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 -0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 0.00000 1.95741 A7 1.79221 -0.00000 -0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 -0.00000 0.00000 -0.00000 1.79021 A9 1.87352 0.00000 -0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 0.00000 -0.00000 0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 -0.00000 0.00000 1.93255 A12 1.91959 -0.00000 -0.00000 0.00000 0.00000 1.91959 A13 1.90674 0.00000 -0.00000 0.00000 0.00000 1.90674 A14 1.92575 0.00000 0.00000 -0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 -0.00000 0.00000 1.93926 A16 1.96766 -0.00000 -0.00000 0.00000 -0.00000 1.96766 A17 1.85587 -0.00000 -0.00000 0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 -0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 0.00000 -0.00000 0.00000 -0.00000 1.94468 A22 1.89453 -0.00000 0.00000 -0.00000 0.00000 1.89453 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 -0.00000 0.00000 -0.00000 1.89300 A25 1.94487 -0.00000 0.00000 -0.00000 0.00000 1.94487 A26 1.90771 0.00000 -0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 -0.00000 0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 0.00000 -0.00000 0.00000 -0.00000 2.02963 A30 1.92060 0.00000 0.00000 -0.00000 0.00000 1.92060 A31 1.93095 0.00000 0.00000 -0.00000 0.00000 1.93095 A32 1.92120 0.00000 -0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 -0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 -0.00000 0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 -0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 0.00000 -0.00000 0.00000 -0.00000 1.98245 A37 2.11061 -0.00000 0.00000 -0.00000 0.00000 2.11061 A38 2.18989 -0.00000 0.00000 0.00000 0.00000 2.18989 A39 2.08238 -0.00000 -0.00000 0.00000 -0.00000 2.08238 A40 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A41 2.15840 0.00000 0.00000 -0.00000 0.00000 2.15840 A42 2.13366 0.00000 0.00000 -0.00000 -0.00000 2.13366 A43 2.05312 0.00000 0.00000 -0.00000 0.00000 2.05312 A44 2.09637 -0.00000 -0.00000 0.00000 -0.00000 2.09637 A45 2.00019 0.00000 -0.00000 0.00000 -0.00000 2.00019 A46 2.07481 0.00000 -0.00000 0.00000 -0.00000 2.07481 A47 2.20817 -0.00000 0.00000 -0.00000 0.00000 2.20817 A48 2.04919 -0.00000 -0.00000 -0.00000 -0.00000 2.04919 A49 2.11134 0.00000 0.00000 -0.00000 -0.00000 2.11134 A50 2.12265 0.00000 -0.00000 0.00000 0.00000 2.12265 A51 2.06781 -0.00000 0.00000 -0.00000 0.00000 2.06781 A52 2.12249 0.00000 -0.00000 -0.00000 -0.00000 2.12249 A53 2.09289 -0.00000 -0.00000 0.00000 -0.00000 2.09289 A54 1.92836 0.00000 0.00000 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2.07132 -0.00000 -0.00000 0.00000 -0.00000 2.07132 A74 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A75 2.09177 0.00000 0.00000 -0.00000 0.00000 2.09177 A76 2.10088 0.00000 -0.00000 0.00000 -0.00000 2.10088 A77 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09222 -0.00000 -0.00000 0.00000 -0.00000 2.09222 A79 2.10069 0.00000 0.00000 -0.00000 0.00000 2.10069 A80 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A81 2.09096 -0.00000 -0.00000 -0.00000 -0.00000 2.09096 A82 2.09465 0.00000 -0.00000 0.00000 0.00000 2.09465 A83 2.09757 0.00000 0.00000 -0.00000 0.00000 2.09757 A84 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 A85 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D1 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D2 3.12627 0.00000 0.00000 -0.00000 0.00000 3.12627 D3 -0.00459 -0.00000 -0.00000 0.00000 -0.00000 -0.00459 D4 3.13251 -0.00000 0.00000 0.00000 0.00000 3.13251 D5 -2.79521 0.00000 -0.00000 0.00000 -0.00000 -2.79521 D6 -0.71522 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.584110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722661 2.571858 2 9 0 -3.563213 -1.079036 1.751149 3 9 0 -7.003419 -1.085905 -1.415173 4 8 0 -0.861048 0.261825 -1.267190 5 7 0 -2.107423 2.032401 0.712562 6 7 0 1.542998 -1.031351 0.240429 7 7 0 -1.803219 2.730190 -0.401213 8 7 0 -3.486658 3.731689 0.713685 9 7 0 8.625026 0.979074 -1.666843 10 6 0 -1.548491 -0.219666 -0.143561 11 6 0 -0.888589 -1.574664 0.260127 12 6 0 -1.410702 0.799487 1.010323 13 6 0 -3.027494 -0.455813 -0.472251 14 6 0 -0.801805 -2.523281 -0.936541 15 6 0 0.472857 -1.397993 0.874655 16 6 0 -3.961874 -0.871112 0.476146 17 6 0 -3.506021 -0.266415 -1.770076 18 6 0 2.642430 -0.977841 1.065741 19 6 0 -5.299027 -1.089464 0.191710 20 6 0 -4.839470 -0.473297 -2.106983 21 6 0 -3.113897 2.640288 1.359481 22 6 0 2.393892 -1.320048 2.371694 23 6 0 -5.716080 -0.881635 -1.114398 24 6 0 3.935413 -0.568209 0.499879 25 6 0 -2.660014 3.737380 -0.356156 26 6 0 5.118497 -0.610039 1.251145 27 6 0 3.993897 -0.121257 -0.827467 28 6 0 6.324517 -0.212803 0.699311 29 6 0 5.195581 0.277600 -1.389823 30 6 0 6.370480 0.235305 -0.628202 31 6 0 7.613583 0.645418 -1.201628 32 1 0 -1.537098 -2.017813 1.022844 33 1 0 -0.349858 1.024249 1.148838 34 1 0 -1.820092 0.405592 1.940714 35 1 0 -0.139138 -2.106834 -1.696454 36 1 0 -1.790167 -2.680218 -1.376173 37 1 0 -0.406784 -3.491963 -0.619600 38 1 0 -1.040631 1.219532 -1.328214 39 1 0 -2.795521 0.044831 -2.527637 40 1 0 -5.988119 -1.410004 0.963774 41 1 0 -5.199829 -0.323432 -3.118371 42 1 0 -3.530532 2.262026 2.282767 43 1 0 3.076462 -1.352367 3.208769 44 1 0 -2.679239 4.499908 -1.122564 45 1 0 5.104005 -0.963520 2.277049 46 1 0 3.078106 -0.091523 -1.407364 47 1 0 7.235372 -0.249725 1.287325 48 1 0 5.231987 0.623911 -2.417316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609346 4.267314 6.290231 0.000000 5 N 5.067188 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325217 8.705472 3.118438 4.789056 7 N 5.928314 4.715977 6.529378 2.780364 1.349052 8 N 7.147297 4.921917 6.333156 4.780967 2.188577 9 N 9.349272 12.824651 15.766287 9.521543 11.043394 10 C 3.857279 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665177 2.951436 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915742 4.115203 6.383976 2.805291 5.017810 15 C 1.748805 4.142443 7.825306 3.020231 4.295547 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246462 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244200 9.960373 4.387904 5.634483 19 C 6.523758 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947497 3.766783 6.059010 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132098 5.852647 23 C 7.483444 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619450 11.117261 5.178564 6.582118 25 C 7.068144 5.334263 6.576532 4.018176 2.086736 26 C 4.704933 8.708734 12.420811 6.546534 7.712748 27 C 4.969415 8.042171 11.055176 4.889846 6.651018 28 C 6.078748 9.981179 13.522841 7.464901 8.725752 29 C 6.287353 9.403331 12.274991 6.057891 7.799566 30 C 6.764199 10.298886 13.462024 7.259753 8.769381 31 C 8.189405 11.688173 14.720728 8.483561 10.004290 32 H 2.771392 2.348802 6.057478 3.301219 4.101924 33 H 3.280631 3.887446 7.436180 2.584530 2.072618 34 H 3.389963 2.297504 6.352435 3.351280 2.058501 35 H 4.375203 4.966551 6.945485 2.513159 5.177912 36 H 4.787011 3.935432 5.451729 3.087193 5.164518 37 H 3.825627 4.626631 7.066657 3.836229 5.931731 38 H 5.200447 4.596663 6.393548 0.976308 2.442041 39 H 6.453105 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193560 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849392 3.383249 6.078186 4.871257 2.131552 43 H 2.448005 6.803282 11.093054 6.176067 6.675356 44 H 8.004601 6.337527 7.070040 4.613900 3.127819 45 H 4.437426 8.683926 12.658483 7.045918 7.964161 46 H 4.894125 7.420141 10.130449 3.957453 5.991231 47 H 6.781159 10.840310 14.517089 8.505248 9.634639 48 H 7.110465 9.880874 12.394875 6.211197 8.102279 6 7 8 9 10 6 N 0.000000 7 N 5.075240 0.000000 8 N 6.943195 2.253878 0.000000 9 N 7.604908 10.649720 12.646608 0.000000 10 C 3.219252 2.972023 4.483812 10.356536 0.000000 11 C 2.491624 4.450357 5.925627 10.037114 1.560273 12 C 3.559361 2.423658 3.604913 10.388230 1.545674 13 C 4.661390 3.413870 4.376351 11.801152 1.533380 14 C 3.018148 5.374789 7.004023 10.082906 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512246 4.289396 4.633361 12.901382 2.575429 17 C 5.488156 3.708499 4.706833 12.195254 2.545518 18 C 1.375774 5.972038 7.737528 6.862069 4.427309 19 C 6.842445 5.211716 5.176935 14.199026 3.864644 20 C 6.823318 4.731892 5.241009 13.549751 3.840560 21 C 6.034888 2.196816 1.321802 12.236037 3.590121 22 C 2.312933 6.458264 7.927794 7.773210 4.804137 23 C 7.385945 5.372559 5.440126 14.471861 4.330072 24 C 2.450605 6.680067 8.580325 5.392703 5.532513 25 C 6.384514 1.323087 1.352011 11.690949 4.115689 26 C 3.739417 7.861143 9.653401 4.830702 6.822486 27 C 2.824107 6.474488 8.554475 4.833492 5.585291 28 C 4.872732 8.713923 10.574422 3.508789 7.918001 29 C 4.208615 7.481694 9.577931 3.511396 6.876260 30 C 5.065917 8.548996 10.544598 2.591322 7.946822 31 C 6.460889 9.677970 11.679420 1.162226 9.263449 32 H 3.327503 4.964099 6.078909 10.930898 2.143352 33 H 2.938299 2.724913 4.166426 9.406309 2.157392 34 H 4.033131 3.299797 3.917393 11.065435 2.192924 35 H 2.781684 5.276705 7.148637 9.291625 2.821198 36 H 4.054893 5.497566 6.954002 11.043150 2.762618 37 H 3.255136 6.380667 7.965201 10.132151 3.498290 38 H 3.768588 1.929496 4.057503 9.674576 1.931998 39 H 5.257671 3.566159 4.957495 11.490982 2.703490 40 H 7.575245 6.042994 5.723361 15.039012 4.727938 41 H 7.566268 5.314556 5.836404 13.961737 4.710895 42 H 6.384214 3.225917 2.150316 12.845349 3.996792 43 H 3.356427 7.315089 8.668773 7.745565 5.823342 44 H 7.090829 2.102299 2.147998 11.852381 4.950901 45 H 4.102827 8.278063 9.914060 5.632544 7.118172 46 H 2.440298 5.727280 7.887454 5.655249 4.797814 47 H 5.840381 9.665774 11.451753 3.488294 8.899696 48 H 4.838609 7.615458 9.771194 3.493146 7.201144 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835542 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426042 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853224 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422875 22 C 3.911294 4.562970 6.182747 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184277 6.521188 24 C 4.933703 5.541849 7.031341 5.322297 3.580265 25 C 5.633433 3.472645 4.210866 6.556345 6.140182 26 C 6.164227 6.683951 8.327728 6.595183 4.727006 27 C 5.209023 5.782295 7.038327 5.364734 4.114000 28 C 7.353669 7.807373 9.428241 7.668037 5.973052 29 C 6.570414 7.048124 8.306552 6.634685 5.499054 30 C 7.533870 7.971817 9.424643 7.690679 6.301444 31 C 8.907997 9.292695 10.722743 8.996092 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105964 35 H 2.161734 4.170159 3.545017 1.090882 2.736348 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770822 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933520 40 H 5.150480 5.082988 3.426069 5.634575 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902540 6.380365 5.604074 43 H 4.946264 5.440430 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352373 6.866891 8.598703 6.902072 4.858292 46 H 4.551362 5.175761 6.187527 4.603132 3.701593 47 H 8.295139 8.713907 10.414653 8.643544 6.871712 48 H 7.033056 7.476955 8.553836 6.964493 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631429 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289150 6.805325 4.477670 4.968741 22 C 6.647586 7.285148 1.372732 7.999156 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903130 7.785803 1.469627 9.254272 9.154415 25 C 4.860635 4.329582 7.236782 5.528379 5.054229 26 C 9.117122 9.144844 2.510091 10.482225 10.509844 27 C 8.096665 7.560315 2.478797 9.398648 8.932495 28 C 10.309851 10.136086 3.778534 11.667603 11.514241 29 C 9.415963 8.726880 3.758258 10.700790 10.088628 30 C 10.449942 9.954942 4.270775 11.773048 11.329249 31 C 11.794320 11.171400 5.699850 13.102927 12.535937 32 H 2.737396 3.839851 4.307184 3.962918 4.804894 33 H 4.134195 4.488568 3.601258 5.466090 5.744530 34 H 2.891740 4.130849 4.753269 4.170994 5.125714 35 H 4.567331 3.837768 4.079396 5.587903 4.993004 36 H 3.379388 2.987601 5.339378 4.159429 3.834427 37 H 4.550625 4.618769 4.296381 5.510378 5.565371 38 H 4.019971 2.912290 4.911660 5.076964 4.231233 39 H 3.349931 1.084243 6.597691 3.866395 2.150147 40 H 2.152639 3.865559 8.641965 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642319 4.776940 7.076960 4.328115 5.335281 43 H 7.565514 8.324498 2.218383 8.906209 9.575592 44 H 5.748815 4.880643 7.944468 6.311234 5.510757 45 H 9.243481 9.539273 2.743505 10.610729 10.878085 46 H 7.329167 6.596429 2.663010 8.586575 7.957589 47 H 11.243774 11.168058 4.655574 12.610182 12.544844 48 H 9.753681 8.807065 4.626348 10.983848 10.135799 21 22 23 24 25 21 C 0.000000 22 C 6.858905 0.000000 23 C 5.029450 8.838364 0.000000 24 C 7.792698 2.538749 9.790579 0.000000 25 C 2.086392 7.652497 5.590150 7.922786 0.000000 26 C 8.851479 3.030382 11.093133 1.402083 9.054761 27 C 7.932819 3.772500 9.743929 1.401797 7.706215 28 C 9.882288 4.412785 12.194788 2.423614 9.871158 29 C 9.065782 4.954892 10.976522 2.423714 8.645745 30 C 9.984400 5.218406 12.147793 2.801384 9.689600 31 C 11.207927 6.623961 13.417131 4.230478 10.762056 32 H 4.929251 4.214137 4.829347 5.685352 6.023689 33 H 3.208717 3.810416 6.127884 4.617425 3.868192 34 H 2.646815 4.573974 5.115602 6.012498 4.133025 35 H 6.381465 4.856450 5.739528 4.877829 6.504311 36 H 6.127303 5.779526 4.326224 6.384546 6.556115 37 H 6.989258 4.637762 5.936940 5.353153 7.576929 38 H 3.679766 5.651082 5.130346 5.594547 3.147516 39 H 4.684809 7.266109 3.374203 7.405886 4.285862 40 H 4.982228 8.499908 2.161475 9.969971 6.270093 41 H 5.760720 9.423304 2.143365 9.828749 5.529077 42 H 1.081261 6.923725 5.118589 8.181030 3.146171 43 H 7.594847 1.080574 9.809187 2.948014 8.457031 44 H 3.131719 8.474573 6.179277 8.489508 1.081295 45 H 9.020159 2.735102 11.339438 2.163380 9.450514 46 H 7.311575 4.032209 8.834467 2.144710 6.977933 47 H 10.745453 5.075567 13.187406 3.407526 10.794290 48 H 9.379965 5.896472 11.127643 3.407679 8.730736 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806680 6.132902 8.072653 7.511248 8.386435 33 H 5.708263 4.907767 6.802915 6.144443 6.995945 34 H 7.046348 6.460872 8.261849 7.767144 8.585674 35 H 6.210593 4.666866 7.148838 5.851391 7.000137 36 H 7.675811 6.348603 8.731774 7.586142 8.698040 37 H 6.506450 5.547149 7.602817 6.796274 7.734591 38 H 6.923530 5.234017 7.772248 6.307247 7.508880 39 H 8.794300 7.001025 9.677534 8.075055 9.362676 40 H 11.139096 10.223016 12.373530 11.552601 12.568867 41 H 11.209044 9.477010 12.140737 10.555267 11.848425 42 H 9.171625 8.483551 10.283682 9.673206 10.517195 43 H 2.924594 4.318393 4.259794 5.319258 5.300340 44 H 9.620329 8.122376 10.324558 8.939357 10.016419 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149479 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311714 3.267958 0.000000 34 H 9.946157 2.606810 1.780840 0.000000 35 H 8.241628 3.058889 4.236009 4.729364 0.000000 36 H 9.976013 2.501621 4.708848 4.530437 1.776864 37 H 9.043393 2.479587 4.850441 4.872739 1.774776 38 H 8.674160 4.031669 2.578970 3.457737 3.465978 39 H 10.510397 4.294652 4.522940 4.587784 3.518081 40 H 13.925517 4.492718 6.144089 4.650081 6.463201 41 H 12.992156 5.782403 6.599055 6.127678 5.550942 42 H 11.787525 4.886533 3.596467 2.547342 6.813420 43 H 6.635376 5.148400 4.650945 5.354869 5.913588 44 H 10.991157 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840235 5.913434 7.066166 6.677308 46 H 4.599561 5.560270 4.419282 5.953914 3.807323 47 H 2.671930 8.952782 7.692717 9.102625 8.169161 48 H 2.674016 8.039522 6.635866 8.292882 6.068410 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971418 4.806463 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971076 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390813 7.161699 4.508390 5.347540 4.611212 43 H 6.816814 5.600650 6.644496 8.326986 9.338627 44 H 7.239404 8.323883 3.672627 4.672843 7.087210 45 H 7.988911 6.719553 7.451187 9.300768 11.178518 46 H 5.513837 4.932344 4.323092 5.981061 9.463463 47 H 9.719150 8.517688 8.802953 10.735898 13.278240 48 H 7.830191 7.208879 6.394266 8.049123 11.893669 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468447 7.587733 0.000000 44 H 5.796656 4.162824 9.281038 0.000000 45 H 11.648573 9.217343 2.265002 10.098777 0.000000 46 H 8.456094 7.926560 4.785229 7.369489 4.294129 47 H 13.192794 11.099752 4.712144 11.254603 2.455969 48 H 10.498177 10.077497 6.340725 8.904338 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186862391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2045 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2431 766. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000234 -0.000001248 -0.000000854 2 9 0.000000141 -0.000001090 -0.000000321 3 9 -0.000000014 0.000000296 -0.000000163 4 8 -0.000000076 0.000000560 0.000000210 5 7 -0.000000145 -0.000000540 0.000001281 6 7 0.000000102 -0.000000021 -0.000000584 7 7 -0.000000112 0.000000098 0.000001396 8 7 -0.000000130 -0.000000664 0.000002098 9 7 -0.000000123 0.000001335 0.000000121 10 6 -0.000000009 -0.000000041 0.000000013 11 6 0.000000074 -0.000000177 -0.000000718 12 6 0.000000002 -0.000000633 0.000000498 13 6 -0.000000012 0.000000062 -0.000000035 14 6 0.000000099 0.000000414 -0.000001187 15 6 0.000000099 -0.000000432 -0.000000634 16 6 0.000000062 -0.000000473 -0.000000208 17 6 -0.000000063 0.000000673 0.000000097 18 6 0.000000080 -0.000000403 -0.000000543 19 6 0.000000082 -0.000000408 -0.000000229 20 6 -0.000000078 0.000000768 0.000000036 21 6 -0.000000134 -0.000000760 0.000001484 22 6 0.000000180 -0.000001060 -0.000000704 23 6 -0.000000015 0.000000219 -0.000000126 24 6 0.000000074 -0.000000029 -0.000000415 25 6 -0.000000326 0.000000086 0.000002102 26 6 0.000000121 -0.000000337 -0.000000496 27 6 -0.000000031 0.000000652 -0.000000225 28 6 0.000000044 0.000000026 -0.000000415 29 6 -0.000000010 0.000001000 -0.000000029 30 6 -0.000000008 0.000000693 -0.000000156 31 6 -0.000000225 0.000000995 0.000000066 32 1 0.000000160 -0.000000611 -0.000000884 33 1 0.000000014 -0.000000590 0.000000582 34 1 0.000000062 -0.000001087 0.000000336 35 1 0.000000038 0.000000836 -0.000000997 36 1 0.000000086 0.000000581 -0.000001206 37 1 0.000000168 0.000000279 -0.000001676 38 1 -0.000000137 0.000000620 0.000000710 39 1 -0.000000123 0.000001097 0.000000200 40 1 0.000000122 -0.000000836 -0.000000376 41 1 -0.000000138 0.000001253 0.000000128 42 1 -0.000000008 -0.000001351 0.000001318 43 1 0.000000218 -0.000001432 -0.000000790 44 1 -0.000000308 0.000000383 0.000002429 45 1 0.000000154 -0.000000860 -0.000000685 46 1 -0.000000082 0.000000883 -0.000000143 47 1 0.000000054 -0.000000241 -0.000000430 48 1 -0.000000167 0.000001511 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002429 RMS 0.000000669 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 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 80 DE= -1.00D-11 DEPred=-3.58D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00232 0.00291 0.00321 0.00537 Eigenvalues --- 0.00653 0.00982 0.01255 0.01468 0.01503 Eigenvalues --- 0.01806 0.01894 0.02009 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02194 0.02210 0.02214 0.02236 0.02242 Eigenvalues --- 0.02249 0.02270 0.02280 0.02306 0.02449 Eigenvalues --- 0.02465 0.02519 0.02894 0.03499 0.03918 Eigenvalues --- 0.04865 0.04919 0.05518 0.05562 0.05634 Eigenvalues --- 0.05714 0.05864 0.06102 0.06559 0.06645 Eigenvalues --- 0.07363 0.08182 0.08371 0.09246 0.12934 Eigenvalues --- 0.14288 0.15088 0.15284 0.15970 0.15983 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16016 Eigenvalues --- 0.16052 0.16074 0.16209 0.16842 0.17473 Eigenvalues --- 0.18072 0.19020 0.20169 0.21802 0.22088 Eigenvalues --- 0.22529 0.22731 0.23225 0.23852 0.24060 Eigenvalues --- 0.24499 0.24674 0.24785 0.25005 0.25009 Eigenvalues --- 0.25124 0.25632 0.25851 0.26623 0.27171 Eigenvalues --- 0.27759 0.29124 0.29403 0.31090 0.31416 Eigenvalues --- 0.32253 0.33091 0.33777 0.34445 0.34531 Eigenvalues --- 0.34538 0.34590 0.34788 0.35065 0.35301 Eigenvalues --- 0.35405 0.35419 0.35459 0.35534 0.35560 Eigenvalues --- 0.35592 0.35642 0.35826 0.35939 0.36048 Eigenvalues --- 0.36277 0.40943 0.41809 0.42479 0.42635 Eigenvalues --- 0.43033 0.44146 0.44998 0.45688 0.46403 Eigenvalues --- 0.46735 0.46851 0.47561 0.47662 0.47729 Eigenvalues --- 0.48951 0.49572 0.49794 0.51179 0.52598 Eigenvalues --- 0.53549 0.53952 0.55945 0.56990 0.61065 Eigenvalues --- 0.63683 0.66521 1.26459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.38909929D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32957880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 -0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 -0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96766 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 -0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 -0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14875 -0.00000 0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 -0.00000 0.00000 0.00000 0.00000 2.08238 A40 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2.10819 A59 2.25243 -0.00000 0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 -0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 0.00000 0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07336 -0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A71 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 -0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 -0.00000 0.00000 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0.00000 0.00000 0.00494 D104 -3.12822 0.00000 0.00000 0.00000 0.00000 -3.12822 D105 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D106 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D107 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D109 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D111 3.13084 -0.00000 0.00000 -0.00000 -0.00000 3.13084 D112 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13968 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.498127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722668 2.571860 2 9 0 -3.563211 -1.079026 1.751154 3 9 0 -7.003423 -1.085905 -1.415162 4 8 0 -0.861049 0.261814 -1.267196 5 7 0 -2.107416 2.032402 0.712549 6 7 0 1.542996 -1.031352 0.240432 7 7 0 -1.803211 2.730185 -0.401229 8 7 0 -3.486646 3.731695 0.713666 9 7 0 8.625019 0.979098 -1.666834 10 6 0 -1.548491 -0.219670 -0.143563 11 6 0 -0.888590 -1.574667 0.260130 12 6 0 -1.410698 0.799488 1.010315 13 6 0 -3.027495 -0.455816 -0.472250 14 6 0 -0.801808 -2.523289 -0.936534 15 6 0 0.472856 -1.397996 0.874657 16 6 0 -3.961874 -0.871108 0.476151 17 6 0 -3.506024 -0.266424 -1.770075 18 6 0 2.642429 -0.977845 1.065742 19 6 0 -5.299027 -1.089459 0.191718 20 6 0 -4.839473 -0.473305 -2.106979 21 6 0 -3.113887 2.640295 1.359467 22 6 0 2.393892 -1.320055 2.371695 23 6 0 -5.716082 -0.881636 -1.114390 24 6 0 3.935411 -0.568209 0.499881 25 6 0 -2.660003 3.737378 -0.356176 26 6 0 5.118501 -0.610074 1.251135 27 6 0 3.993887 -0.121217 -0.827452 28 6 0 6.324520 -0.212833 0.699303 29 6 0 5.195570 0.277646 -1.389806 30 6 0 6.370475 0.235317 -0.628196 31 6 0 7.613577 0.645436 -1.201620 32 1 0 -1.537101 -2.017812 1.022849 33 1 0 -0.349853 1.024248 1.148828 34 1 0 -1.820087 0.405598 1.940708 35 1 0 -0.139139 -2.106847 -1.696448 36 1 0 -1.790170 -2.680226 -1.376167 37 1 0 -0.406790 -3.491971 -0.619589 38 1 0 -1.040628 1.219522 -1.328223 39 1 0 -2.795524 0.044816 -2.527638 40 1 0 -5.988120 -1.409993 0.963785 41 1 0 -5.199834 -0.323445 -3.118366 42 1 0 -3.530522 2.262039 2.282756 43 1 0 3.076462 -1.352372 3.208769 44 1 0 -2.679227 4.499902 -1.122588 45 1 0 5.104014 -0.963590 2.277027 46 1 0 3.078091 -0.091458 -1.407340 47 1 0 7.235380 -0.249782 1.287308 48 1 0 5.231971 0.623989 -2.417288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609351 4.267314 6.290231 0.000000 5 N 5.067195 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325214 8.705472 3.118438 4.789050 7 N 5.928321 4.715977 6.529380 2.780364 1.349053 8 N 7.147304 4.921918 6.333159 4.780967 2.188577 9 N 9.349271 12.824643 15.766286 9.521538 11.043373 10 C 3.857283 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665184 2.951435 6.380926 2.403802 1.447121 13 C 5.008016 2.370424 4.134501 2.416696 2.905430 14 C 3.915738 4.115205 6.383979 2.805289 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246464 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244197 9.960372 4.387905 5.634480 19 C 6.523757 2.333454 2.342443 4.863129 4.494849 20 C 7.389500 4.108642 2.352991 4.132009 4.657515 21 C 5.947504 3.766784 6.059011 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132103 5.852650 23 C 7.483444 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619445 11.117261 5.178564 6.582110 25 C 7.068152 5.334264 6.576535 4.018176 2.086736 26 C 4.704933 8.708734 12.420812 6.546541 7.712758 27 C 4.969414 8.042160 11.055173 4.889836 6.650984 28 C 6.078748 9.981178 13.522843 7.464905 8.725755 29 C 6.287353 9.403321 12.274989 6.057881 7.799531 30 C 6.764199 10.298880 13.462024 7.259750 8.769365 31 C 8.189404 11.688166 14.720728 8.483557 10.004271 32 H 2.771391 2.348802 6.057477 3.301219 4.101924 33 H 3.280639 3.887445 7.436181 2.584530 2.072618 34 H 3.389969 2.297503 6.352434 3.351280 2.058501 35 H 4.375199 4.966553 6.945490 2.513159 5.177912 36 H 4.787009 3.935436 5.451732 3.087189 5.164518 37 H 3.825622 4.626632 7.066658 3.836229 5.931731 38 H 5.200453 4.596663 6.393549 0.976308 2.442041 39 H 6.453107 4.490037 4.496949 2.319051 3.863005 40 H 6.926578 2.570928 2.606772 5.836015 5.193560 41 H 8.345135 5.192463 2.595223 4.753359 5.457928 42 H 5.849399 3.383250 6.078187 4.871257 2.131552 43 H 2.448005 6.803280 11.093053 6.176072 6.675359 44 H 8.004609 6.337528 7.070043 4.613900 3.127819 45 H 4.437425 8.683931 12.658485 7.045929 7.964188 46 H 4.894124 7.420126 10.130445 3.957432 5.991177 47 H 6.781159 10.840312 14.517091 8.505256 9.634654 48 H 7.110464 9.880860 12.394872 6.211181 8.102229 6 7 8 9 10 6 N 0.000000 7 N 5.075233 0.000000 8 N 6.943188 2.253878 0.000000 9 N 7.604908 10.649698 12.646581 0.000000 10 C 3.219250 2.972023 4.483813 10.356529 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559354 2.423657 3.604913 10.388215 1.545674 13 C 4.661389 3.413871 4.376352 11.801148 1.533380 14 C 3.018150 5.374789 7.004023 10.082912 2.548136 15 C 1.296870 4.883671 6.482075 8.863832 2.551679 16 C 5.512244 4.289397 4.633363 12.901377 2.575429 17 C 5.488156 3.708500 4.706836 12.195253 2.545518 18 C 1.375774 5.972035 7.737524 6.862068 4.427308 19 C 6.842444 5.211717 5.176937 14.199022 3.864644 20 C 6.823318 4.731894 5.241012 13.549751 3.840560 21 C 6.034882 2.196816 1.321802 12.236012 3.590121 22 C 2.312933 6.458268 7.927796 7.773209 4.804139 23 C 7.385945 5.372561 5.440128 14.471860 4.330072 24 C 2.450605 6.680059 8.580315 5.392702 5.532511 25 C 6.384507 1.323087 1.352011 11.690922 4.115689 26 C 3.739416 7.861154 9.653413 4.830702 6.822490 27 C 2.824108 6.474451 8.554435 4.833491 5.585280 28 C 4.872731 8.713928 10.574426 3.508789 7.918003 29 C 4.208616 7.481656 9.577887 3.511396 6.876249 30 C 5.065917 8.548979 10.544576 2.591321 7.946817 31 C 6.460888 9.677950 11.679395 1.162226 9.263443 32 H 3.327503 4.964100 6.078910 10.930898 2.143352 33 H 2.938291 2.724913 4.166426 9.406291 2.157392 34 H 4.033125 3.299797 3.917393 11.065419 2.192923 35 H 2.781685 5.276705 7.148638 9.291631 2.821199 36 H 4.054895 5.497564 6.954003 11.043156 2.762617 37 H 3.255142 6.380666 7.965201 10.132164 3.498290 38 H 3.768584 1.929496 4.057503 9.674565 1.931998 39 H 5.257671 3.566161 4.957497 11.490982 2.703490 40 H 7.575243 6.042996 5.723363 15.039007 4.727938 41 H 7.566268 5.314559 5.836407 13.961738 4.710895 42 H 6.384207 3.225917 2.150315 12.845325 3.996793 43 H 3.356427 7.315092 8.668775 7.745563 5.823344 44 H 7.090823 2.102299 2.147998 11.852352 4.950901 45 H 4.102824 8.278091 9.914093 5.632544 7.118181 46 H 2.440301 5.727219 7.887391 5.655249 4.797794 47 H 5.840379 9.665790 11.451771 3.488294 8.899701 48 H 4.838611 7.615402 9.771130 3.493145 7.201128 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835544 4.483664 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426039 5.897963 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853227 5.820329 20 C 4.735576 4.805625 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598410 6.105730 5.422874 22 C 3.911295 4.562972 6.182748 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184279 6.521188 24 C 4.933703 5.541842 7.031339 5.322299 3.580264 25 C 5.633433 3.472645 4.210867 6.556345 6.140181 26 C 6.164225 6.683958 8.327731 6.595176 4.727005 27 C 5.209025 5.782268 7.038319 5.364750 4.114001 28 C 7.353668 7.807376 9.428243 7.668033 5.973051 29 C 6.570416 7.048097 8.306544 6.634700 5.499055 30 C 7.533870 7.971804 9.424640 7.690684 6.301444 31 C 8.907997 9.292681 10.722740 8.996099 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832355 4.230106 3.105962 35 H 2.161734 4.170158 3.545020 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736254 3.770821 3.740951 39 H 3.745767 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634578 6.461601 41 H 5.618418 5.715291 3.426151 5.379809 7.019851 42 H 5.078497 2.872597 3.902541 6.380367 5.604073 43 H 4.946265 5.440433 7.184150 5.796168 3.496988 44 H 6.482182 4.455503 5.010326 7.272175 6.979242 45 H 6.352370 6.866912 8.598709 6.902056 4.858290 46 H 4.551366 5.175719 6.187514 4.603160 3.701595 47 H 8.295137 8.713917 10.414658 8.643535 6.871711 48 H 7.033059 7.476918 8.553825 6.964515 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631427 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289152 6.805320 4.477671 4.968743 22 C 6.647586 7.285150 1.372732 7.999155 8.549683 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903127 7.785803 1.469627 9.254270 9.154415 25 C 4.860636 4.329584 7.236779 5.528381 5.054232 26 C 9.117124 9.144847 2.510091 10.482226 10.509847 27 C 8.096657 7.560310 2.478797 9.398642 8.932492 28 C 10.309851 10.136089 3.778534 11.667603 11.514244 29 C 9.415955 8.726875 3.758258 10.700784 10.088625 30 C 10.449938 9.954942 4.270775 11.773045 11.329249 31 C 11.794316 11.171399 5.699849 13.102923 12.535937 32 H 2.737396 3.839849 4.307184 3.962917 4.804892 33 H 4.134194 4.488568 3.601254 5.466090 5.744531 34 H 2.891739 4.130849 4.753265 4.170993 5.125713 35 H 4.567334 3.837772 4.079395 5.587907 4.993009 36 H 3.379392 2.987600 5.339378 4.159433 3.834427 37 H 4.550626 4.618769 4.296383 5.510379 5.565371 38 H 4.019972 2.912292 4.911660 5.076965 4.231235 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865558 8.641962 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642320 4.776941 7.076955 4.328115 5.335282 43 H 7.565514 8.324500 2.218383 8.906208 9.575593 44 H 5.748817 4.880645 7.944465 6.311237 5.510760 45 H 9.243486 9.539278 2.743504 10.610732 10.878090 46 H 7.329154 6.596420 2.663010 8.586566 7.957583 47 H 11.243776 11.168062 4.655573 12.610184 12.544848 48 H 9.753670 8.807058 4.626348 10.983840 10.135794 21 22 23 24 25 21 C 0.000000 22 C 6.858907 0.000000 23 C 5.029452 8.838364 0.000000 24 C 7.792688 2.538748 9.790579 0.000000 25 C 2.086392 7.652500 5.590153 7.922777 0.000000 26 C 8.851489 3.030383 11.093135 1.402083 9.054773 27 C 7.932782 3.772498 9.743925 1.401797 7.706174 28 C 9.882292 4.412785 12.194789 2.423614 9.871163 29 C 9.065743 4.954891 10.976518 2.423714 8.645702 30 C 9.984381 5.218405 12.147792 2.801384 9.689580 31 C 11.207904 6.623960 13.417130 4.230478 10.762032 32 H 4.929253 4.214137 4.829345 5.685352 6.023690 33 H 3.208717 3.810419 6.127884 4.617416 3.868192 34 H 2.646815 4.573975 5.115601 6.012490 4.133025 35 H 6.381466 4.856447 5.739533 4.877830 6.504311 36 H 6.127305 5.779525 4.326227 6.384548 6.556114 37 H 6.989258 4.637760 5.936941 5.353159 7.576929 38 H 3.679766 5.651086 5.130347 5.594543 3.147515 39 H 4.684811 7.266112 3.374203 7.405887 4.285864 40 H 4.982230 8.499907 2.161475 9.969968 6.270095 41 H 5.760722 9.423305 2.143365 9.828750 5.529080 42 H 1.081261 6.923726 5.118590 8.181021 3.146171 43 H 7.594850 1.080574 9.809186 2.948013 8.457034 44 H 3.131719 8.474577 6.179281 8.489499 1.081295 45 H 9.020189 2.735104 11.339441 2.163379 9.450546 46 H 7.311518 4.032207 8.834460 2.144710 6.977869 47 H 10.745468 5.075568 13.187409 3.407525 10.794308 48 H 9.379910 5.896470 11.127637 3.407679 8.730671 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806678 6.132904 8.072652 7.511251 8.386435 33 H 5.708272 4.907734 6.802918 6.144411 6.995930 34 H 7.046354 6.460847 8.261850 7.767119 8.585661 35 H 6.210584 4.666882 7.148832 5.851407 7.000141 36 H 7.675804 6.348616 8.731769 7.586156 8.698045 37 H 6.506441 5.547175 7.602812 6.796299 7.734602 38 H 6.923538 5.233995 7.772253 6.307226 7.508872 39 H 8.794305 7.001022 9.677538 8.075051 9.362677 40 H 11.139096 10.223010 12.373530 11.552594 12.568863 41 H 11.209047 9.477009 12.140740 10.555267 11.848427 42 H 9.171634 8.483516 10.283685 9.673170 10.517176 43 H 2.924596 4.318390 4.259795 5.319255 5.300338 44 H 9.620342 8.122334 10.324564 8.939311 10.016398 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311698 3.267959 0.000000 34 H 9.946143 2.606811 1.780840 0.000000 35 H 8.241633 3.058889 4.236007 4.729363 0.000000 36 H 9.976018 2.501622 4.708847 4.530438 1.776864 37 H 9.043405 2.479586 4.850441 4.872738 1.774776 38 H 8.674150 4.031669 2.578970 3.457736 3.465978 39 H 10.510397 4.294650 4.522941 4.587784 3.518084 40 H 13.925513 4.492717 6.144088 4.650080 6.463205 41 H 12.992157 5.782401 6.599056 6.127677 5.550947 42 H 11.787503 4.886535 3.596467 2.547343 6.813422 43 H 6.635373 5.148400 4.650948 5.354870 5.913585 44 H 10.991132 6.956145 4.760828 5.185097 7.101444 45 H 4.581251 6.840230 5.913459 7.066185 6.677290 46 H 4.599561 5.560275 4.419230 5.953876 3.807355 47 H 2.671930 8.952780 7.692729 9.102633 8.169150 48 H 2.674015 8.039526 6.635823 8.292849 6.068434 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971415 4.806462 0.000000 39 H 3.124496 4.674994 2.428618 0.000000 40 H 4.971081 6.163842 6.053538 4.949664 0.000000 41 H 4.496163 6.265519 4.783759 2.503055 4.297202 42 H 6.390815 7.161700 4.508390 5.347540 4.611213 43 H 6.816814 5.600648 6.644500 8.326988 9.338625 44 H 7.239403 8.323882 3.672627 4.672845 7.087213 45 H 7.988895 6.719528 7.451204 9.300774 11.178520 46 H 5.513860 4.932387 4.323052 5.981053 9.463453 47 H 9.719141 8.517676 8.802964 10.735904 13.278241 48 H 7.830212 7.208916 6.394233 8.049117 11.893661 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468449 7.587734 0.000000 44 H 5.796660 4.162823 9.281042 0.000000 45 H 11.648577 9.217371 2.265008 10.098811 0.000000 46 H 8.456091 7.926508 4.785225 7.369422 4.294129 47 H 13.192799 11.099766 4.712145 11.254623 2.455970 48 H 10.498176 10.077445 6.340721 8.904269 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757830 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8189027193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1621 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2402 723. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000239 -0.000001267 -0.000000820 2 9 0.000000136 -0.000001097 -0.000000317 3 9 -0.000000021 0.000000294 -0.000000176 4 8 -0.000000056 0.000000572 0.000000264 5 7 -0.000000031 -0.000000458 0.000001122 6 7 0.000000047 -0.000000033 -0.000000494 7 7 -0.000000246 0.000000071 0.000001569 8 7 -0.000000200 -0.000000561 0.000002052 9 7 -0.000000195 0.000001306 0.000000153 10 6 -0.000000043 -0.000000017 -0.000000022 11 6 0.000000105 -0.000000194 -0.000000704 12 6 0.000000013 -0.000000596 0.000000534 13 6 0.000000007 0.000000032 -0.000000004 14 6 0.000000081 0.000000432 -0.000001146 15 6 0.000000129 -0.000000414 -0.000000723 16 6 0.000000110 -0.000000455 -0.000000242 17 6 -0.000000066 0.000000680 0.000000091 18 6 0.000000171 -0.000000394 -0.000000561 19 6 0.000000053 -0.000000422 -0.000000252 20 6 -0.000000051 0.000000784 0.000000014 21 6 -0.000000104 -0.000000874 0.000001496 22 6 0.000000153 -0.000001029 -0.000000801 23 6 -0.000000011 0.000000208 -0.000000074 24 6 0.000000014 -0.000000034 -0.000000416 25 6 -0.000000199 0.000000032 0.000002036 26 6 -0.000000001 -0.000000336 -0.000000516 27 6 -0.000000061 0.000000604 -0.000000130 28 6 0.000000016 -0.000000027 -0.000000206 29 6 -0.000000269 0.000000968 -0.000000168 30 6 -0.000000153 0.000000629 -0.000000068 31 6 0.000000252 0.000001157 -0.000000150 32 1 0.000000169 -0.000000599 -0.000000892 33 1 -0.000000011 -0.000000618 0.000000571 34 1 0.000000062 -0.000001069 0.000000352 35 1 0.000000040 0.000000833 -0.000001014 36 1 0.000000083 0.000000570 -0.000001216 37 1 0.000000176 0.000000276 -0.000001692 38 1 -0.000000162 0.000000599 0.000000696 39 1 -0.000000143 0.000001107 0.000000192 40 1 0.000000121 -0.000000839 -0.000000372 41 1 -0.000000132 0.000001257 0.000000134 42 1 -0.000000028 -0.000001376 0.000001377 43 1 0.000000221 -0.000001439 -0.000000763 44 1 -0.000000326 0.000000407 0.000002438 45 1 0.000000172 -0.000000813 -0.000000661 46 1 -0.000000044 0.000000852 -0.000000161 47 1 0.000000112 -0.000000200 -0.000000398 48 1 -0.000000125 0.000001493 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002438 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000046 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 81 DE= 3.46D-11 DEPred=-3.50D-12 R=-9.88D+00 Trust test=-9.88D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 ITU= 0 Eigenvalues --- 0.00133 0.00210 0.00302 0.00327 0.00534 Eigenvalues --- 0.00643 0.00983 0.01265 0.01446 0.01504 Eigenvalues --- 0.01805 0.01894 0.02015 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02183 Eigenvalues --- 0.02194 0.02210 0.02213 0.02238 0.02245 Eigenvalues --- 0.02250 0.02270 0.02281 0.02307 0.02449 Eigenvalues --- 0.02465 0.02518 0.02894 0.03514 0.03921 Eigenvalues --- 0.04865 0.04919 0.05529 0.05573 0.05637 Eigenvalues --- 0.05715 0.05855 0.06121 0.06565 0.06649 Eigenvalues --- 0.07332 0.08217 0.08375 0.09252 0.12927 Eigenvalues --- 0.14353 0.15021 0.15248 0.15969 0.15984 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16051 0.16078 0.16210 0.16852 0.17472 Eigenvalues --- 0.18043 0.19052 0.20065 0.21765 0.22087 Eigenvalues --- 0.22527 0.22735 0.23234 0.23848 0.24084 Eigenvalues --- 0.24483 0.24677 0.24783 0.25005 0.25010 Eigenvalues --- 0.25127 0.25640 0.25852 0.26632 0.27240 Eigenvalues --- 0.27738 0.29128 0.29406 0.31070 0.31453 Eigenvalues --- 0.32253 0.33082 0.33803 0.34448 0.34532 Eigenvalues --- 0.34535 0.34596 0.34788 0.35113 0.35295 Eigenvalues --- 0.35406 0.35420 0.35466 0.35537 0.35557 Eigenvalues --- 0.35596 0.35643 0.35819 0.35945 0.36046 Eigenvalues --- 0.36292 0.41074 0.41844 0.42480 0.42569 Eigenvalues --- 0.43027 0.44124 0.45005 0.45689 0.46401 Eigenvalues --- 0.46740 0.46897 0.47570 0.47661 0.47751 Eigenvalues --- 0.48941 0.49660 0.49805 0.51213 0.52576 Eigenvalues --- 0.53555 0.53943 0.55963 0.56993 0.61090 Eigenvalues --- 0.63672 0.66515 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.85073258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21624 0.78376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 0.00000 0.00000 1.84495 R7 2.54934 -0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 0.00000 2.53605 R10 2.45073 -0.00000 -0.00000 0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 -0.00000 0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 -0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 -0.00000 0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 -0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 -0.00000 0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 -0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 -0.00000 0.00000 2.06147 R27 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 -0.00000 0.00000 2.61613 R30 2.62828 -0.00000 -0.00000 0.00000 -0.00000 2.62828 R31 2.04892 0.00000 -0.00000 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3.14081 0.00000 0.00000 -0.00000 0.00000 3.14081 D98 -0.00259 0.00000 0.00000 -0.00000 0.00000 -0.00259 D99 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D100 3.13832 0.00000 0.00000 -0.00000 0.00000 3.13832 D101 -3.13586 -0.00000 -0.00000 -0.00000 -0.00000 -3.13586 D102 0.01417 -0.00000 -0.00000 -0.00000 -0.00000 0.01416 D103 0.00494 0.00000 -0.00000 -0.00000 -0.00000 0.00494 D104 -3.12822 -0.00000 -0.00000 -0.00000 -0.00000 -3.12822 D105 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D106 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D107 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D108 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D109 -0.00244 -0.00000 0.00000 -0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D111 3.13084 0.00000 0.00000 0.00000 0.00000 3.13084 D112 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D113 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D114 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14093 0.00000 -0.00000 0.00000 0.00000 -3.14093 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00184 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.756785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722663 2.571858 2 9 0 -3.563212 -1.079033 1.751150 3 9 0 -7.003421 -1.085905 -1.415169 4 8 0 -0.861048 0.261822 -1.267192 5 7 0 -2.107421 2.032401 0.712558 6 7 0 1.542998 -1.031351 0.240429 7 7 0 -1.803218 2.730188 -0.401217 8 7 0 -3.486655 3.731690 0.713681 9 7 0 8.625025 0.979081 -1.666840 10 6 0 -1.548491 -0.219667 -0.143562 11 6 0 -0.888589 -1.574665 0.260127 12 6 0 -1.410700 0.799487 1.010321 13 6 0 -3.027495 -0.455813 -0.472251 14 6 0 -0.801806 -2.523283 -0.936541 15 6 0 0.472857 -1.397994 0.874655 16 6 0 -3.961874 -0.871110 0.476148 17 6 0 -3.506022 -0.266417 -1.770076 18 6 0 2.642430 -0.977842 1.065741 19 6 0 -5.299027 -1.089462 0.191713 20 6 0 -4.839471 -0.473299 -2.106982 21 6 0 -3.113894 2.640289 1.359478 22 6 0 2.393891 -1.320050 2.371694 23 6 0 -5.716081 -0.881635 -1.114395 24 6 0 3.935413 -0.568209 0.499880 25 6 0 -2.660011 3.737380 -0.356161 26 6 0 5.118497 -0.610046 1.251143 27 6 0 3.993895 -0.121249 -0.827464 28 6 0 6.324518 -0.212809 0.699310 29 6 0 5.195579 0.277610 -1.389819 30 6 0 6.370479 0.235308 -0.628200 31 6 0 7.613582 0.645422 -1.201625 32 1 0 -1.537099 -2.017813 1.022844 33 1 0 -0.349856 1.024248 1.148834 34 1 0 -1.820089 0.405593 1.940712 35 1 0 -0.139138 -2.106838 -1.696454 36 1 0 -1.790168 -2.680220 -1.376173 37 1 0 -0.406785 -3.491965 -0.619599 38 1 0 -1.040631 1.219530 -1.328217 39 1 0 -2.795522 0.044827 -2.527637 40 1 0 -5.988119 -1.410000 0.963778 41 1 0 -5.199832 -0.323435 -3.118369 42 1 0 -3.530528 2.262029 2.282765 43 1 0 3.076461 -1.352369 3.208769 44 1 0 -2.679237 4.499906 -1.122570 45 1 0 5.104006 -0.963535 2.277045 46 1 0 3.078103 -0.091509 -1.407359 47 1 0 7.235373 -0.249737 1.287322 48 1 0 5.231984 0.623928 -2.417309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609348 4.267314 6.290231 0.000000 5 N 5.067189 3.588735 6.182384 2.933906 0.000000 6 N 2.560303 5.325216 8.705472 3.118439 4.789054 7 N 5.928316 4.715976 6.529378 2.780364 1.349053 8 N 7.147298 4.921916 6.333156 4.780967 2.188577 9 N 9.349272 12.824648 15.766287 9.521542 11.043388 10 C 3.857280 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665179 2.951435 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915741 4.115204 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020232 4.295547 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246462 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244198 9.960373 4.387904 5.634482 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947498 3.766782 6.059010 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132100 5.852647 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619448 11.117261 5.178565 6.582115 25 C 7.068146 5.334263 6.576532 4.018177 2.086736 26 C 4.704933 8.708733 12.420811 6.546536 7.712749 27 C 4.969414 8.042168 11.055176 4.889845 6.651010 28 C 6.078748 9.981178 13.522842 7.464902 8.725751 29 C 6.287353 9.403328 12.274991 6.057889 7.799557 30 C 6.764199 10.298884 13.462025 7.259752 8.769377 31 C 8.189405 11.688171 14.720729 8.483561 10.004284 32 H 2.771391 2.348802 6.057478 3.301219 4.101924 33 H 3.280633 3.887445 7.436180 2.584530 2.072618 34 H 3.389964 2.297504 6.352435 3.351280 2.058501 35 H 4.375202 4.966552 6.945488 2.513159 5.177912 36 H 4.787011 3.935434 5.451731 3.087192 5.164518 37 H 3.825626 4.626632 7.066658 3.836229 5.931731 38 H 5.200449 4.596663 6.393548 0.976308 2.442041 39 H 6.453105 4.490037 4.496949 2.319051 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193559 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849393 3.383249 6.078187 4.871257 2.131552 43 H 2.448005 6.803280 11.093053 6.176069 6.675356 44 H 8.004603 6.337526 7.070039 4.613901 3.127819 45 H 4.437426 8.683926 12.658484 7.045920 7.964166 46 H 4.894124 7.420138 10.130449 3.957449 5.991219 47 H 6.781159 10.840309 14.517089 8.505250 9.634641 48 H 7.110464 9.880870 12.394875 6.211194 8.102267 6 7 8 9 10 6 N 0.000000 7 N 5.075238 0.000000 8 N 6.943193 2.253878 0.000000 9 N 7.604908 10.649715 12.646601 0.000000 10 C 3.219252 2.972023 4.483812 10.356534 0.000000 11 C 2.491624 4.450357 5.925627 10.037115 1.560273 12 C 3.559358 2.423658 3.604913 10.388225 1.545674 13 C 4.661390 3.413870 4.376351 11.801152 1.533380 14 C 3.018149 5.374789 7.004023 10.082908 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512246 4.289396 4.633361 12.901381 2.575429 17 C 5.488156 3.708499 4.706834 12.195255 2.545518 18 C 1.375774 5.972038 7.737527 6.862069 4.427308 19 C 6.842445 5.211715 5.176935 14.199025 3.864644 20 C 6.823318 4.731892 5.241010 13.549752 3.840560 21 C 6.034886 2.196816 1.321802 12.236030 3.590121 22 C 2.312933 6.458265 7.927794 7.773210 4.804137 23 C 7.385945 5.372559 5.440126 14.471861 4.330072 24 C 2.450605 6.680065 8.580322 5.392703 5.532513 25 C 6.384512 1.323087 1.352011 11.690942 4.115689 26 C 3.739417 7.861145 9.653403 4.830702 6.822487 27 C 2.824107 6.474480 8.554466 4.833492 5.585289 28 C 4.872732 8.713924 10.574421 3.508789 7.918001 29 C 4.208615 7.481686 9.577920 3.511396 6.876258 30 C 5.065917 8.548992 10.544592 2.591321 7.946821 31 C 6.460888 9.677965 11.679413 1.162226 9.263447 32 H 3.327503 4.964099 6.078909 10.930898 2.143352 33 H 2.938296 2.724913 4.166426 9.406304 2.157392 34 H 4.033128 3.299797 3.917393 11.065430 2.192924 35 H 2.781685 5.276705 7.148638 9.291627 2.821198 36 H 4.054894 5.497565 6.954002 11.043152 2.762618 37 H 3.255138 6.380666 7.965201 10.132155 3.498290 38 H 3.768587 1.929496 4.057503 9.674574 1.931998 39 H 5.257671 3.566160 4.957496 11.490984 2.703490 40 H 7.575245 6.042994 5.723361 15.039011 4.727938 41 H 7.566268 5.314557 5.836405 13.961739 4.710895 42 H 6.384211 3.225917 2.150315 12.845342 3.996793 43 H 3.356427 7.315090 8.668772 7.745565 5.823342 44 H 7.090828 2.102299 2.147998 11.852375 4.950901 45 H 4.102826 8.278069 9.914066 5.632544 7.118174 46 H 2.440299 5.727267 7.887440 5.655249 4.797810 47 H 5.840381 9.665777 11.451756 3.488294 8.899697 48 H 4.838609 7.615446 9.771179 3.493146 7.201140 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853225 5.820330 20 C 4.735576 4.805625 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422874 22 C 3.911294 4.562970 6.182747 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541847 7.031340 5.322298 3.580265 25 C 5.633433 3.472645 4.210866 6.556345 6.140182 26 C 6.164227 6.683951 8.327728 6.595182 4.727006 27 C 5.209023 5.782288 7.038325 5.364738 4.114000 28 C 7.353669 7.807373 9.428242 7.668036 5.973052 29 C 6.570414 7.048117 8.306550 6.634688 5.499054 30 C 7.533870 7.971813 9.424642 7.690681 6.301444 31 C 8.907997 9.292691 10.722743 8.996094 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105963 35 H 2.161734 4.170158 3.545018 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634577 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902540 6.380365 5.604073 43 H 4.946264 5.440430 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979243 45 H 6.352373 6.866894 8.598704 6.902069 4.858292 46 H 4.551363 5.175751 6.187525 4.603138 3.701594 47 H 8.295139 8.713908 10.414654 8.643542 6.871712 48 H 7.033057 7.476946 8.553834 6.964498 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289151 6.805323 4.477670 4.968741 22 C 6.647586 7.285148 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785803 1.469627 9.254272 9.154415 25 C 4.860634 4.329582 7.236781 5.528379 5.054230 26 C 9.117122 9.144845 2.510091 10.482225 10.509845 27 C 8.096663 7.560314 2.478797 9.398646 8.932495 28 C 10.309850 10.136087 3.778534 11.667603 11.514242 29 C 9.415962 8.726880 3.758258 10.700789 10.088628 30 C 10.449941 9.954943 4.270775 11.773047 11.329250 31 C 11.794319 11.171400 5.699850 13.102926 12.535938 32 H 2.737396 3.839850 4.307184 3.962918 4.804893 33 H 4.134195 4.488568 3.601256 5.466090 5.744530 34 H 2.891740 4.130849 4.753267 4.170994 5.125714 35 H 4.567332 3.837770 4.079396 5.587904 4.993006 36 H 3.379390 2.987601 5.339378 4.159431 3.834427 37 H 4.550625 4.618769 4.296382 5.510379 5.565371 38 H 4.019971 2.912290 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642319 4.776940 7.076957 4.328115 5.335281 43 H 7.565513 8.324499 2.218383 8.906208 9.575592 44 H 5.748815 4.880643 7.944468 6.311234 5.510757 45 H 9.243482 9.539274 2.743505 10.610729 10.878087 46 H 7.329164 6.596428 2.663010 8.586573 7.957588 47 H 11.243774 11.168059 4.655574 12.610182 12.544845 48 H 9.753679 8.807064 4.626348 10.983847 10.135799 21 22 23 24 25 21 C 0.000000 22 C 6.858904 0.000000 23 C 5.029450 8.838364 0.000000 24 C 7.792695 2.538749 9.790579 0.000000 25 C 2.086392 7.652498 5.590150 7.922784 0.000000 26 C 8.851479 3.030383 11.093134 1.402083 9.054763 27 C 7.932810 3.772499 9.743929 1.401797 7.706206 28 C 9.882287 4.412785 12.194788 2.423614 9.871158 29 C 9.065772 4.954892 10.976522 2.423714 8.645736 30 C 9.984394 5.218406 12.147793 2.801384 9.689596 31 C 11.207920 6.623961 13.417132 4.230478 10.762050 32 H 4.929251 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810416 6.127884 4.617422 3.868192 34 H 2.646815 4.573972 5.115602 6.012495 4.133025 35 H 6.381466 4.856450 5.739530 4.877830 6.504311 36 H 6.127304 5.779526 4.326226 6.384547 6.556114 37 H 6.989258 4.637762 5.936941 5.353155 7.576929 38 H 3.679767 5.651084 5.130346 5.594546 3.147516 39 H 4.684810 7.266110 3.374203 7.405887 4.285863 40 H 4.982228 8.499907 2.161475 9.969970 6.270093 41 H 5.760721 9.423304 2.143365 9.828750 5.529077 42 H 1.081261 6.923723 5.118589 8.181027 3.146171 43 H 7.594847 1.080574 9.809186 2.948014 8.457031 44 H 3.131719 8.474574 6.179277 8.489506 1.081295 45 H 9.020164 2.735102 11.339438 2.163379 9.450521 46 H 7.311562 4.032208 8.834466 2.144710 6.977920 47 H 10.745454 5.075567 13.187407 3.407526 10.794293 48 H 9.379953 5.896471 11.127642 3.407679 8.730722 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806680 6.132902 8.072653 7.511249 8.386435 33 H 5.708264 4.907758 6.802914 6.144435 6.995940 34 H 7.046348 6.460865 8.261847 7.767137 8.585669 35 H 6.210591 4.666870 7.148837 5.851395 7.000138 36 H 7.675810 6.348606 8.731773 7.586145 8.698041 37 H 6.506449 5.547155 7.602817 6.796280 7.734595 38 H 6.923532 5.234013 7.772250 6.307243 7.508879 39 H 8.794302 7.001026 9.677536 8.075055 9.362677 40 H 11.139095 10.223015 12.373530 11.552599 12.568866 41 H 11.209045 9.477011 12.140739 10.555269 11.848427 42 H 9.171625 8.483542 10.283680 9.673197 10.517189 43 H 2.924594 4.318393 4.259794 5.319258 5.300340 44 H 9.620332 8.122367 10.324560 8.939347 10.016415 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311709 3.267959 0.000000 34 H 9.946152 2.606811 1.780840 0.000000 35 H 8.241630 3.058889 4.236008 4.729364 0.000000 36 H 9.976015 2.501622 4.708847 4.530437 1.776864 37 H 9.043396 2.479587 4.850441 4.872738 1.774776 38 H 8.674158 4.031669 2.578970 3.457737 3.465978 39 H 10.510398 4.294651 4.522941 4.587784 3.518082 40 H 13.925516 4.492717 6.144089 4.650081 6.463203 41 H 12.992157 5.782402 6.599056 6.127678 5.550944 42 H 11.787518 4.886533 3.596467 2.547343 6.813421 43 H 6.635375 5.148400 4.650945 5.354868 5.913587 44 H 10.991152 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840234 5.913438 7.066168 6.677305 46 H 4.599561 5.560271 4.419269 5.953904 3.807330 47 H 2.671930 8.952782 7.692718 9.102625 8.169159 48 H 2.674015 8.039523 6.635855 8.292874 6.068415 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124498 4.674995 2.428617 0.000000 40 H 4.971079 6.163842 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390814 7.161699 4.508391 5.347540 4.611212 43 H 6.816814 5.600650 6.644497 8.326986 9.338626 44 H 7.239404 8.323883 3.672627 4.672843 7.087210 45 H 7.988908 6.719548 7.451191 9.300770 11.178517 46 H 5.513842 4.932353 4.323083 5.981060 9.463461 47 H 9.719148 8.517686 8.802955 10.735900 13.278240 48 H 7.830196 7.208887 6.394260 8.049123 11.893668 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468448 7.587731 0.000000 44 H 5.796657 4.162823 9.281039 0.000000 45 H 11.648575 9.217347 2.265003 10.098784 0.000000 46 H 8.456095 7.926548 4.785228 7.369475 4.294129 47 H 13.192796 11.099753 4.712144 11.254607 2.455969 48 H 10.498179 10.077484 6.340724 8.904323 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187613714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 3489 3064. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3246 568. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000214 -0.000001252 -0.000000846 2 9 0.000000136 -0.000001089 -0.000000336 3 9 -0.000000006 0.000000296 -0.000000163 4 8 -0.000000075 0.000000577 0.000000214 5 7 -0.000000039 -0.000000527 0.000001143 6 7 0.000000087 -0.000000037 -0.000000531 7 7 -0.000000197 0.000000095 0.000001518 8 7 -0.000000162 -0.000000527 0.000002022 9 7 -0.000000133 0.000001334 0.000000126 10 6 0.000000013 -0.000000016 0.000000016 11 6 0.000000106 -0.000000194 -0.000000692 12 6 -0.000000006 -0.000000577 0.000000515 13 6 0.000000008 0.000000051 -0.000000026 14 6 0.000000095 0.000000413 -0.000001169 15 6 0.000000104 -0.000000416 -0.000000677 16 6 0.000000065 -0.000000485 -0.000000164 17 6 -0.000000092 0.000000679 0.000000054 18 6 0.000000108 -0.000000384 -0.000000554 19 6 0.000000066 -0.000000409 -0.000000252 20 6 -0.000000082 0.000000767 0.000000044 21 6 -0.000000101 -0.000000859 0.000001510 22 6 0.000000188 -0.000001051 -0.000000762 23 6 0.000000000 0.000000224 -0.000000131 24 6 0.000000027 -0.000000032 -0.000000431 25 6 -0.000000276 0.000000020 0.000002081 26 6 0.000000090 -0.000000338 -0.000000506 27 6 -0.000000033 0.000000642 -0.000000195 28 6 0.000000046 0.000000009 -0.000000367 29 6 -0.000000098 0.000000992 -0.000000054 30 6 -0.000000054 0.000000672 -0.000000126 31 6 -0.000000101 0.000001034 0.000000010 32 1 0.000000158 -0.000000607 -0.000000890 33 1 -0.000000013 -0.000000607 0.000000576 34 1 0.000000059 -0.000001087 0.000000346 35 1 0.000000042 0.000000839 -0.000001008 36 1 0.000000081 0.000000578 -0.000001212 37 1 0.000000169 0.000000280 -0.000001683 38 1 -0.000000142 0.000000597 0.000000710 39 1 -0.000000124 0.000001098 0.000000203 40 1 0.000000122 -0.000000837 -0.000000372 41 1 -0.000000131 0.000001253 0.000000139 42 1 -0.000000040 -0.000001371 0.000001381 43 1 0.000000226 -0.000001437 -0.000000774 44 1 -0.000000315 0.000000389 0.000002437 45 1 0.000000160 -0.000000854 -0.000000673 46 1 -0.000000061 0.000000878 -0.000000142 47 1 0.000000069 -0.000000233 -0.000000421 48 1 -0.000000156 0.000001509 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000669 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 0.000000008 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 DE= -7.28D-12 DEPred=-1.76D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= -1 0 Eigenvalues --- 0.00136 0.00221 0.00289 0.00320 0.00536 Eigenvalues --- 0.00651 0.00981 0.01257 0.01463 0.01504 Eigenvalues --- 0.01806 0.01895 0.02007 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02194 0.02210 0.02213 0.02236 0.02242 Eigenvalues --- 0.02250 0.02270 0.02280 0.02306 0.02449 Eigenvalues --- 0.02466 0.02519 0.02893 0.03505 0.03920 Eigenvalues --- 0.04862 0.04919 0.05522 0.05564 0.05634 Eigenvalues --- 0.05714 0.05864 0.06102 0.06561 0.06646 Eigenvalues --- 0.07362 0.08163 0.08371 0.09247 0.12948 Eigenvalues --- 0.14286 0.15090 0.15285 0.15970 0.15981 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16016 Eigenvalues --- 0.16052 0.16071 0.16208 0.16829 0.17477 Eigenvalues --- 0.18081 0.18995 0.20169 0.21806 0.22089 Eigenvalues --- 0.22528 0.22732 0.23236 0.23861 0.24053 Eigenvalues --- 0.24523 0.24676 0.24774 0.25002 0.25012 Eigenvalues --- 0.25121 0.25635 0.25851 0.26627 0.27165 Eigenvalues --- 0.27768 0.29132 0.29406 0.31112 0.31396 Eigenvalues --- 0.32269 0.33089 0.33775 0.34444 0.34533 Eigenvalues --- 0.34540 0.34596 0.34788 0.35054 0.35305 Eigenvalues --- 0.35406 0.35419 0.35464 0.35534 0.35559 Eigenvalues --- 0.35595 0.35642 0.35824 0.35940 0.36050 Eigenvalues --- 0.36283 0.40916 0.41808 0.42480 0.42656 Eigenvalues --- 0.43047 0.44153 0.44967 0.45691 0.46411 Eigenvalues --- 0.46728 0.46843 0.47553 0.47660 0.47734 Eigenvalues --- 0.48952 0.49569 0.49793 0.51218 0.52565 Eigenvalues --- 0.53561 0.53934 0.55973 0.57010 0.61059 Eigenvalues --- 0.63669 0.66599 1.26459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.05058834D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36025396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 -0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 -0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96766 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 -0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14875 0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 -0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 -0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15840 -0.00000 0.00000 -0.00000 -0.00000 2.15840 A42 2.13366 -0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 -0.00000 0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00019 0.00000 0.00000 0.00000 0.00000 2.00019 A46 2.07481 -0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 -0.00000 0.00000 -0.00000 -0.00000 2.11134 A50 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06781 0.00000 0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A53 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A54 1.92836 -0.00000 0.00000 0.00000 0.00000 1.92836 A55 2.14378 -0.00000 0.00000 0.00000 0.00000 2.14378 A56 2.21103 0.00000 0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A58 2.10819 -0.00000 0.00000 0.00000 0.00000 2.10819 A59 2.25243 -0.00000 0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 -0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 -0.00000 0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 -0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 -0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A71 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A79 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A80 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A81 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A82 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A83 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D2 3.12627 -0.00000 0.00000 -0.00000 -0.00000 3.12627 D3 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13251 0.00000 0.00000 -0.00000 -0.00000 3.13251 D5 -2.79521 -0.00000 0.00000 0.00000 0.00000 -2.79521 D6 -0.71522 0.00000 0.00000 0.00000 0.00000 -0.71522 D7 1.40802 0.00000 0.00000 0.00000 0.00000 1.40802 D8 3.10170 -0.00000 0.00000 0.00000 0.00000 3.10170 D9 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D10 -0.99481 0.00000 0.00000 -0.00000 -0.00000 -0.99481 D11 1.08858 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-0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.865675D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722665 2.571859 2 9 0 -3.563212 -1.079031 1.751152 3 9 0 -7.003421 -1.085905 -1.415167 4 8 0 -0.861048 0.261820 -1.267193 5 7 0 -2.107419 2.032402 0.712555 6 7 0 1.542997 -1.031351 0.240430 7 7 0 -1.803215 2.730187 -0.401221 8 7 0 -3.486651 3.731692 0.713675 9 7 0 8.625023 0.979087 -1.666838 10 6 0 -1.548491 -0.219668 -0.143562 11 6 0 -0.888590 -1.574666 0.260128 12 6 0 -1.410700 0.799487 1.010319 13 6 0 -3.027495 -0.455814 -0.472251 14 6 0 -0.801806 -2.523285 -0.936538 15 6 0 0.472856 -1.397995 0.874656 16 6 0 -3.961874 -0.871110 0.476149 17 6 0 -3.506023 -0.266420 -1.770076 18 6 0 2.642430 -0.977843 1.065741 19 6 0 -5.299027 -1.089461 0.191715 20 6 0 -4.839472 -0.473301 -2.106981 21 6 0 -3.113892 2.640292 1.359474 22 6 0 2.393892 -1.320052 2.371695 23 6 0 -5.716081 -0.881636 -1.114393 24 6 0 3.935412 -0.568209 0.499880 25 6 0 -2.660008 3.737379 -0.356166 26 6 0 5.118499 -0.610056 1.251140 27 6 0 3.993892 -0.121238 -0.827460 28 6 0 6.324518 -0.212818 0.699307 29 6 0 5.195576 0.277623 -1.389815 30 6 0 6.370478 0.235311 -0.628199 31 6 0 7.613580 0.645427 -1.201623 32 1 0 -1.537099 -2.017812 1.022846 33 1 0 -0.349855 1.024248 1.148833 34 1 0 -1.820089 0.405595 1.940711 35 1 0 -0.139139 -2.106841 -1.696452 36 1 0 -1.790169 -2.680222 -1.376171 37 1 0 -0.406787 -3.491967 -0.619595 38 1 0 -1.040630 1.219527 -1.328219 39 1 0 -2.795523 0.044824 -2.527637 40 1 0 -5.988119 -1.409999 0.963780 41 1 0 -5.199832 -0.323438 -3.118368 42 1 0 -3.530527 2.262033 2.282761 43 1 0 3.076462 -1.352371 3.208769 44 1 0 -2.679233 4.499905 -1.122577 45 1 0 5.104009 -0.963555 2.277038 46 1 0 3.078098 -0.091491 -1.407353 47 1 0 7.235376 -0.249753 1.287317 48 1 0 5.231979 0.623949 -2.417302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609349 4.267314 6.290231 0.000000 5 N 5.067192 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325216 8.705472 3.118438 4.789053 7 N 5.928318 4.715977 6.529379 2.780364 1.349053 8 N 7.147301 4.921918 6.333157 4.780967 2.188577 9 N 9.349272 12.824647 15.766286 9.521541 11.043383 10 C 3.857281 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665181 2.951436 6.380926 2.403802 1.447121 13 C 5.008015 2.370424 4.134501 2.416696 2.905430 14 C 3.915740 4.115204 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020232 4.295547 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246463 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244198 9.960372 4.387904 5.634481 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947501 3.766784 6.059011 4.199025 1.342021 22 C 1.712040 5.994184 10.134330 5.132101 5.852648 23 C 7.483444 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619447 11.117261 5.178564 6.582113 25 C 7.068148 5.334264 6.576534 4.018176 2.086736 26 C 4.704933 8.708734 12.420812 6.546537 7.712752 27 C 4.969414 8.042165 11.055174 4.889841 6.651001 28 C 6.078748 9.981178 13.522842 7.464903 8.725753 29 C 6.287353 9.403326 12.274990 6.057886 7.799548 30 C 6.764199 10.298883 13.462024 7.259751 8.769373 31 C 8.189405 11.688170 14.720728 8.483559 10.004279 32 H 2.771391 2.348802 6.057477 3.301219 4.101924 33 H 3.280635 3.887445 7.436180 2.584530 2.072618 34 H 3.389967 2.297504 6.352434 3.351280 2.058501 35 H 4.375201 4.966552 6.945488 2.513159 5.177912 36 H 4.787010 3.935434 5.451731 3.087191 5.164518 37 H 3.825624 4.626632 7.066658 3.836229 5.931731 38 H 5.200450 4.596663 6.393548 0.976308 2.442041 39 H 6.453106 4.490037 4.496949 2.319051 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193560 41 H 8.345135 5.192463 2.595223 4.753359 5.457927 42 H 5.849396 3.383250 6.078187 4.871257 2.131552 43 H 2.448005 6.803281 11.093053 6.176070 6.675357 44 H 8.004605 6.337528 7.070042 4.613900 3.127819 45 H 4.437426 8.683928 12.658484 7.045923 7.964174 46 H 4.894124 7.420134 10.130447 3.957442 5.991204 47 H 6.781159 10.840311 14.517090 8.505252 9.634646 48 H 7.110464 9.880867 12.394874 6.211189 8.102253 6 7 8 9 10 6 N 0.000000 7 N 5.075236 0.000000 8 N 6.943191 2.253878 0.000000 9 N 7.604908 10.649708 12.646594 0.000000 10 C 3.219251 2.972023 4.483812 10.356532 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559357 2.423658 3.604913 10.388222 1.545674 13 C 4.661390 3.413870 4.376352 11.801150 1.533380 14 C 3.018149 5.374789 7.004023 10.082909 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512245 4.289397 4.633362 12.901379 2.575429 17 C 5.488156 3.708499 4.706834 12.195254 2.545518 18 C 1.375774 5.972037 7.737526 6.862069 4.427308 19 C 6.842444 5.211717 5.176936 14.199024 3.864644 20 C 6.823318 4.731893 5.241011 13.549751 3.840560 21 C 6.034885 2.196816 1.321802 12.236024 3.590121 22 C 2.312933 6.458266 7.927795 7.773209 4.804138 23 C 7.385945 5.372560 5.440127 14.471860 4.330072 24 C 2.450605 6.680063 8.580319 5.392702 5.532512 25 C 6.384510 1.323087 1.352011 11.690934 4.115689 26 C 3.739416 7.861148 9.653406 4.830702 6.822488 27 C 2.824107 6.474469 8.554455 4.833492 5.585285 28 C 4.872731 8.713925 10.574423 3.508789 7.918002 29 C 4.208615 7.481675 9.577908 3.511396 6.876254 30 C 5.065917 8.548987 10.544586 2.591321 7.946820 31 C 6.460888 9.677959 11.679406 1.162226 9.263446 32 H 3.327503 4.964100 6.078910 10.930898 2.143352 33 H 2.938294 2.724913 4.166426 9.406300 2.157392 34 H 4.033128 3.299797 3.917393 11.065427 2.192924 35 H 2.781685 5.276704 7.148638 9.291628 2.821198 36 H 4.054894 5.497565 6.954003 11.043154 2.762617 37 H 3.255139 6.380666 7.965201 10.132158 3.498290 38 H 3.768586 1.929496 4.057503 9.674570 1.931998 39 H 5.257671 3.566160 4.957496 11.490982 2.703490 40 H 7.575244 6.042995 5.723363 15.039009 4.727938 41 H 7.566268 5.314558 5.836405 13.961738 4.710895 42 H 6.384210 3.225917 2.150315 12.845337 3.996793 43 H 3.356427 7.315091 8.668774 7.745564 5.823343 44 H 7.090825 2.102299 2.147998 11.852365 4.950901 45 H 4.102825 8.278076 9.914076 5.632544 7.118176 46 H 2.440299 5.727249 7.887422 5.655249 4.797804 47 H 5.840380 9.665781 11.451761 3.488294 8.899698 48 H 4.838610 7.615430 9.771161 3.493145 7.201135 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426040 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853225 5.820330 20 C 4.735576 4.805625 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598409 6.105730 5.422874 22 C 3.911294 4.562971 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541845 7.031340 5.322298 3.580264 25 C 5.633433 3.472645 4.210866 6.556345 6.140181 26 C 6.164226 6.683954 8.327729 6.595179 4.727005 27 C 5.209024 5.782281 7.038323 5.364742 4.114000 28 C 7.353668 7.807374 9.428242 7.668035 5.973051 29 C 6.570415 7.048110 8.306548 6.634692 5.499054 30 C 7.533870 7.971810 9.424641 7.690682 6.301444 31 C 8.907997 9.292688 10.722742 8.996096 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832355 4.230106 3.105963 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634577 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604073 43 H 4.946264 5.440431 7.184150 5.796169 3.496988 44 H 6.482182 4.455503 5.010325 7.272175 6.979242 45 H 6.352372 6.866901 8.598706 6.902064 4.858291 46 H 4.551364 5.175740 6.187521 4.603146 3.701594 47 H 8.295138 8.713911 10.414655 8.643539 6.871711 48 H 7.033057 7.476936 8.553831 6.964504 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289151 6.805323 4.477671 4.968742 22 C 6.647586 7.285149 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903128 7.785803 1.469627 9.254271 9.154415 25 C 4.860636 4.329583 7.236780 5.528380 5.054231 26 C 9.117123 9.144845 2.510091 10.482226 10.509845 27 C 8.096661 7.560312 2.478797 9.398645 8.932493 28 C 10.309851 10.136087 3.778534 11.667603 11.514243 29 C 9.415959 8.726878 3.758258 10.700787 10.088627 30 C 10.449940 9.954942 4.270775 11.773046 11.329249 31 C 11.794318 11.171399 5.699850 13.102925 12.535937 32 H 2.737396 3.839850 4.307184 3.962918 4.804893 33 H 4.134195 4.488568 3.601256 5.466090 5.744531 34 H 2.891740 4.130849 4.753267 4.170994 5.125713 35 H 4.567333 3.837770 4.079396 5.587905 4.993007 36 H 3.379390 2.987601 5.339378 4.159431 3.834427 37 H 4.550625 4.618769 4.296382 5.510379 5.565371 38 H 4.019972 2.912291 4.911660 5.076965 4.231234 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642320 4.776940 7.076957 4.328115 5.335281 43 H 7.565514 8.324499 2.218383 8.906209 9.575592 44 H 5.748816 4.880644 7.944466 6.311236 5.510759 45 H 9.243484 9.539276 2.743505 10.610730 10.878088 46 H 7.329160 6.596425 2.663010 8.586570 7.957586 47 H 11.243775 11.168060 4.655573 12.610183 12.544846 48 H 9.753676 8.807061 4.626348 10.983844 10.135797 21 22 23 24 25 21 C 0.000000 22 C 6.858906 0.000000 23 C 5.029451 8.838364 0.000000 24 C 7.792693 2.538748 9.790579 0.000000 25 C 2.086392 7.652499 5.590151 7.922781 0.000000 26 C 8.851483 3.030383 11.093134 1.402083 9.054766 27 C 7.932800 3.772499 9.743927 1.401797 7.706194 28 C 9.882289 4.412785 12.194789 2.423614 9.871160 29 C 9.065762 4.954892 10.976520 2.423714 8.645723 30 C 9.984390 5.218405 12.147792 2.801384 9.689590 31 C 11.207915 6.623961 13.417131 4.230478 10.762043 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810417 6.127884 4.617421 3.868192 34 H 2.646815 4.573974 5.115601 6.012494 4.133025 35 H 6.381466 4.856449 5.739530 4.877830 6.504311 36 H 6.127304 5.779526 4.326226 6.384547 6.556114 37 H 6.989258 4.637761 5.936941 5.353156 7.576929 38 H 3.679766 5.651085 5.130346 5.594545 3.147515 39 H 4.684810 7.266110 3.374203 7.405886 4.285863 40 H 4.982229 8.499907 2.161475 9.969969 6.270095 41 H 5.760721 9.423305 2.143365 9.828750 5.529078 42 H 1.081261 6.923726 5.118589 8.181025 3.146171 43 H 7.594849 1.080574 9.809187 2.948014 8.457033 44 H 3.131719 8.474575 6.179279 8.489503 1.081295 45 H 9.020174 2.735103 11.339439 2.163379 9.450530 46 H 7.311546 4.032208 8.834464 2.144710 6.977901 47 H 10.745460 5.075567 13.187408 3.407526 10.794298 48 H 9.379937 5.896471 11.127640 3.407679 8.730703 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806679 6.132903 8.072653 7.511249 8.386435 33 H 5.708267 4.907750 6.802916 6.144427 6.995937 34 H 7.046351 6.460859 8.261849 7.767131 8.585667 35 H 6.210589 4.666874 7.148836 5.851399 7.000139 36 H 7.675808 6.348610 8.731772 7.586149 8.698042 37 H 6.506446 5.547162 7.602815 6.796287 7.734597 38 H 6.923534 5.234006 7.772251 6.307236 7.508876 39 H 8.794303 7.001024 9.677536 8.075053 9.362677 40 H 11.139096 10.223013 12.373530 11.552597 12.568865 41 H 11.209045 9.477010 12.140739 10.555267 11.848426 42 H 9.171629 8.483533 10.283683 9.673188 10.517185 43 H 2.924595 4.318392 4.259794 5.319257 5.300339 44 H 9.620335 8.122355 10.324560 8.939333 10.016408 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311705 3.267959 0.000000 34 H 9.946150 2.606811 1.780840 0.000000 35 H 8.241631 3.058889 4.236008 4.729364 0.000000 36 H 9.976016 2.501622 4.708847 4.530437 1.776864 37 H 9.043399 2.479587 4.850441 4.872739 1.774776 38 H 8.674155 4.031669 2.578970 3.457737 3.465978 39 H 10.510397 4.294651 4.522941 4.587784 3.518083 40 H 13.925515 4.492717 6.144089 4.650081 6.463203 41 H 12.992157 5.782402 6.599056 6.127678 5.550945 42 H 11.787513 4.886534 3.596467 2.547343 6.813421 43 H 6.635374 5.148400 4.650946 5.354870 5.913586 44 H 10.991143 6.956144 4.760829 5.185097 7.101443 45 H 4.581250 6.840233 5.913446 7.066175 6.677299 46 H 4.599561 5.560272 4.419256 5.953895 3.807339 47 H 2.671930 8.952781 7.692723 9.102629 8.169156 48 H 2.674015 8.039524 6.635844 8.292865 6.068422 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971416 4.806462 0.000000 39 H 3.124498 4.674995 2.428617 0.000000 40 H 4.971079 6.163842 6.053538 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390814 7.161699 4.508390 5.347540 4.611213 43 H 6.816814 5.600649 6.644498 8.326987 9.338626 44 H 7.239403 8.323882 3.672627 4.672843 7.087212 45 H 7.988903 6.719541 7.451195 9.300771 11.178519 46 H 5.513848 4.932365 4.323072 5.981057 9.463458 47 H 9.719146 8.517682 8.802958 10.735901 13.278240 48 H 7.830202 7.208897 6.394250 8.049120 11.893665 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468448 7.587734 0.000000 44 H 5.796658 4.162824 9.281040 0.000000 45 H 11.648575 9.217357 2.265005 10.098793 0.000000 46 H 8.456093 7.926534 4.785227 7.369455 4.294129 47 H 13.192796 11.099758 4.712145 11.254612 2.455969 48 H 10.498177 10.077471 6.340723 8.904303 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187924355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1278 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2465 953. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 -0.000001259 -0.000000821 2 9 0.000000150 -0.000001096 -0.000000307 3 9 0.000000037 0.000000303 -0.000000152 4 8 -0.000000075 0.000000571 0.000000229 5 7 0.000000038 -0.000000514 0.000001055 6 7 0.000000097 -0.000000029 -0.000000517 7 7 -0.000000243 0.000000117 0.000001538 8 7 -0.000000172 -0.000000499 0.000001978 9 7 -0.000000132 0.000001328 0.000000124 10 6 0.000000044 -0.000000003 -0.000000011 11 6 0.000000118 -0.000000192 -0.000000707 12 6 -0.000000017 -0.000000580 0.000000521 13 6 0.000000062 0.000000061 -0.000000007 14 6 0.000000096 0.000000420 -0.000001164 15 6 0.000000106 -0.000000426 -0.000000696 16 6 0.000000028 -0.000000495 -0.000000141 17 6 -0.000000146 0.000000684 -0.000000018 18 6 0.000000125 -0.000000395 -0.000000551 19 6 0.000000030 -0.000000411 -0.000000295 20 6 -0.000000088 0.000000761 0.000000069 21 6 -0.000000150 -0.000000856 0.000001556 22 6 0.000000188 -0.000001034 -0.000000787 23 6 -0.000000012 0.000000222 -0.000000135 24 6 0.000000007 -0.000000032 -0.000000431 25 6 -0.000000233 -0.000000021 0.000002098 26 6 0.000000065 -0.000000330 -0.000000510 27 6 -0.000000024 0.000000626 -0.000000175 28 6 0.000000051 0.000000022 -0.000000355 29 6 -0.000000118 0.000000977 -0.000000073 30 6 -0.000000061 0.000000667 -0.000000121 31 6 -0.000000084 0.000001045 0.000000003 32 1 0.000000146 -0.000000610 -0.000000881 33 1 -0.000000005 -0.000000612 0.000000575 34 1 0.000000053 -0.000001094 0.000000361 35 1 0.000000041 0.000000840 -0.000001007 36 1 0.000000070 0.000000575 -0.000001216 37 1 0.000000171 0.000000278 -0.000001682 38 1 -0.000000153 0.000000600 0.000000715 39 1 -0.000000117 0.000001102 0.000000205 40 1 0.000000129 -0.000000837 -0.000000369 41 1 -0.000000121 0.000001255 0.000000150 42 1 -0.000000045 -0.000001382 0.000001402 43 1 0.000000216 -0.000001437 -0.000000773 44 1 -0.000000320 0.000000387 0.000002446 45 1 0.000000163 -0.000000836 -0.000000666 46 1 -0.000000054 0.000000865 -0.000000150 47 1 0.000000070 -0.000000220 -0.000000413 48 1 -0.000000148 0.000001494 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002446 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000024 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 Trust test= 0.00D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 -1 0 Eigenvalues --- 0.00131 0.00211 0.00296 0.00324 0.00536 Eigenvalues --- 0.00645 0.00982 0.01264 0.01453 0.01503 Eigenvalues --- 0.01806 0.01895 0.02012 0.02058 0.02075 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02194 0.02210 0.02213 0.02237 0.02243 Eigenvalues --- 0.02250 0.02270 0.02280 0.02307 0.02449 Eigenvalues --- 0.02465 0.02518 0.02892 0.03511 0.03918 Eigenvalues --- 0.04861 0.04920 0.05526 0.05568 0.05636 Eigenvalues --- 0.05715 0.05858 0.06113 0.06564 0.06651 Eigenvalues --- 0.07352 0.08188 0.08374 0.09248 0.12950 Eigenvalues --- 0.14297 0.15060 0.15282 0.15969 0.15983 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16053 0.16075 0.16210 0.16841 0.17478 Eigenvalues --- 0.18073 0.19021 0.20123 0.21789 0.22087 Eigenvalues --- 0.22530 0.22735 0.23230 0.23858 0.24077 Eigenvalues --- 0.24519 0.24679 0.24777 0.25004 0.25009 Eigenvalues --- 0.25120 0.25647 0.25852 0.26640 0.27221 Eigenvalues --- 0.27762 0.29131 0.29405 0.31085 0.31407 Eigenvalues --- 0.32268 0.33088 0.33802 0.34447 0.34533 Eigenvalues --- 0.34536 0.34601 0.34788 0.35098 0.35299 Eigenvalues --- 0.35405 0.35419 0.35466 0.35534 0.35560 Eigenvalues --- 0.35597 0.35645 0.35819 0.35948 0.36048 Eigenvalues --- 0.36285 0.40960 0.41822 0.42481 0.42631 Eigenvalues --- 0.43067 0.44128 0.44951 0.45694 0.46405 Eigenvalues --- 0.46745 0.46871 0.47575 0.47658 0.47747 Eigenvalues --- 0.48929 0.49681 0.49798 0.51206 0.52555 Eigenvalues --- 0.53555 0.53906 0.55960 0.56995 0.61054 Eigenvalues --- 0.63664 0.66583 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.20249397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31437657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 -0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.198360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722649 2.571857 2 9 0 -3.563215 -1.079051 1.751141 3 9 0 -7.003414 -1.085906 -1.415190 4 8 0 -0.861047 0.261842 -1.267180 5 7 0 -2.107432 2.032399 0.712580 6 7 0 1.543001 -1.031350 0.240426 7 7 0 -1.803228 2.730197 -0.401188 8 7 0 -3.486675 3.731681 0.713710 9 7 0 8.625036 0.979040 -1.666857 10 6 0 -1.548492 -0.219660 -0.143557 11 6 0 -0.888587 -1.574659 0.260122 12 6 0 -1.410708 0.799485 1.010335 13 6 0 -3.027493 -0.455808 -0.472253 14 6 0 -0.801801 -2.523269 -0.936551 15 6 0 0.472859 -1.397989 0.874651 16 6 0 -3.961874 -0.871119 0.476139 17 6 0 -3.506018 -0.266401 -1.770077 18 6 0 2.642432 -0.977836 1.065739 19 6 0 -5.299025 -1.089473 0.191698 20 6 0 -4.839465 -0.473285 -2.106989 21 6 0 -3.113912 2.640276 1.359500 22 6 0 2.393891 -1.320037 2.371693 23 6 0 -5.716076 -0.881634 -1.114409 24 6 0 3.935416 -0.568208 0.499876 25 6 0 -2.660027 3.737384 -0.356127 26 6 0 5.118491 -0.609987 1.251159 27 6 0 3.993911 -0.121315 -0.827489 28 6 0 6.324513 -0.212760 0.699322 29 6 0 5.195596 0.277533 -1.389849 30 6 0 6.370486 0.235288 -0.628211 31 6 0 7.613591 0.645391 -1.201639 32 1 0 -1.537096 -2.017813 1.022837 33 1 0 -0.349865 1.024248 1.148853 34 1 0 -1.820099 0.405583 1.940722 35 1 0 -0.139139 -2.106814 -1.696465 36 1 0 -1.790164 -2.680210 -1.376181 37 1 0 -0.406773 -3.491950 -0.619617 38 1 0 -1.040633 1.219548 -1.328198 39 1 0 -2.795517 0.044854 -2.527634 40 1 0 -5.988119 -1.410021 0.963757 41 1 0 -5.199822 -0.323412 -3.118376 42 1 0 -3.530548 2.262005 2.282782 43 1 0 3.076460 -1.352356 3.208769 44 1 0 -2.679253 4.499916 -1.122530 45 1 0 5.103991 -0.963418 2.277080 46 1 0 3.078126 -0.091619 -1.407399 47 1 0 7.235360 -0.249642 1.287350 48 1 0 5.232010 0.623798 -2.417356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734564 4.675539 0.000000 4 O 4.609338 4.267314 6.290231 0.000000 5 N 5.067175 3.588738 6.182384 2.933906 0.000000 6 N 2.560303 5.325221 8.705472 3.118439 4.789065 7 N 5.928301 4.715978 6.529378 2.780364 1.349052 8 N 7.147284 4.921917 6.333152 4.780966 2.188577 9 N 9.349273 12.824661 15.766286 9.521548 11.043421 10 C 3.857273 2.896126 5.667769 1.402481 2.473289 11 C 2.832783 3.102000 6.358983 2.388754 3.834211 12 C 3.665165 2.951437 6.380927 2.403802 1.447121 13 C 5.008011 2.370424 4.134501 2.416697 2.905429 14 C 3.915748 4.115199 6.383972 2.805293 5.017810 15 C 1.748805 4.142445 7.825306 3.020229 4.295548 16 C 5.219490 1.351960 3.588066 3.733348 3.453299 17 C 6.246460 3.614229 3.609614 2.743687 3.661163 18 C 2.536727 6.244203 9.960373 4.387901 5.634487 19 C 6.523758 2.333454 2.342443 4.863130 4.494849 20 C 7.389498 4.108642 2.352991 4.132009 4.657513 21 C 5.947485 3.766783 6.059007 4.199024 1.342021 22 C 1.712040 5.994186 10.134329 5.132091 5.852640 23 C 7.483444 3.589591 1.337697 4.990209 4.985157 24 C 3.977949 7.619455 11.117261 5.178564 6.582129 25 C 7.068131 5.334264 6.576530 4.018176 2.086736 26 C 4.704933 8.708732 12.420808 6.546524 7.712732 27 C 4.969416 8.042185 11.055178 4.889862 6.651066 28 C 6.078749 9.981180 13.522839 7.464894 8.725744 29 C 6.287355 9.403346 12.274993 6.057905 7.799614 30 C 6.764200 10.298895 13.462024 7.259756 8.769403 31 C 8.189406 11.688183 14.720728 8.483566 10.004315 32 H 2.771393 2.348800 6.057480 3.301219 4.101922 33 H 3.280615 3.887447 7.436181 2.584528 2.072618 34 H 3.389953 2.297506 6.352436 3.351280 2.058500 35 H 4.375210 4.966546 6.945476 2.513159 5.177911 36 H 4.787015 3.935424 5.451724 3.087200 5.164520 37 H 3.825636 4.626630 7.066658 3.836229 5.931731 38 H 5.200437 4.596663 6.393547 0.976308 2.442041 39 H 6.453102 4.490037 4.496948 2.319052 3.863002 40 H 6.926580 2.570928 2.606772 5.836015 5.193561 41 H 8.345133 5.192463 2.595223 4.753359 5.457926 42 H 5.849380 3.383248 6.078182 4.871255 2.131551 43 H 2.448004 6.803283 11.093053 6.176059 6.675347 44 H 8.004588 6.337527 7.070037 4.613900 3.127818 45 H 4.437426 8.683919 12.658480 7.045901 7.964120 46 H 4.894126 7.420162 10.130455 3.957484 5.991308 47 H 6.781159 10.840307 14.517084 8.505236 9.634617 48 H 7.110466 9.880893 12.394879 6.211221 8.102350 6 7 8 9 10 6 N 0.000000 7 N 5.075248 0.000000 8 N 6.943205 2.253878 0.000000 9 N 7.604907 10.649749 12.646647 0.000000 10 C 3.219256 2.972023 4.483811 10.356543 0.000000 11 C 2.491624 4.450358 5.925626 10.037113 1.560273 12 C 3.559370 2.423658 3.604913 10.388251 1.545674 13 C 4.661392 3.413870 4.376348 11.801157 1.533380 14 C 3.018144 5.374790 7.004021 10.082895 2.548136 15 C 1.296869 4.883672 6.482077 8.863832 2.551679 16 C 5.512248 4.289397 4.633359 12.901388 2.575429 17 C 5.488156 3.708498 4.706828 12.195255 2.545518 18 C 1.375774 5.972041 7.737534 6.862069 4.427309 19 C 6.842446 5.211717 5.176933 14.199030 3.864644 20 C 6.823317 4.731891 5.241004 13.549751 3.840559 21 C 6.034898 2.196816 1.321802 12.236071 3.590119 22 C 2.312932 6.458256 7.927787 7.773211 4.804133 23 C 7.385945 5.372559 5.440122 14.471862 4.330072 24 C 2.450605 6.680077 8.580339 5.392703 5.532516 25 C 6.384523 1.323087 1.352011 11.690984 4.115688 26 C 3.739419 7.861124 9.653384 4.830702 6.822481 27 C 2.824104 6.474540 8.554533 4.833492 5.585307 28 C 4.872733 8.713913 10.574414 3.508789 7.917998 29 C 4.208613 7.481747 9.577992 3.511396 6.876275 30 C 5.065917 8.549018 10.544627 2.591322 7.946828 31 C 6.460888 9.677996 11.679455 1.162226 9.263456 32 H 3.327502 4.964099 6.078906 10.930897 2.143352 33 H 2.938309 2.724913 4.166428 9.406333 2.157392 34 H 4.033140 3.299797 3.917392 11.065456 2.192925 35 H 2.781684 5.276704 7.148634 9.291617 2.821196 36 H 4.054892 5.497571 6.954001 11.043142 2.762620 37 H 3.255126 6.380667 7.965200 10.132129 3.498291 38 H 3.768592 1.929497 4.057502 9.674590 1.931998 39 H 5.257671 3.566157 4.957490 11.490982 2.703491 40 H 7.575247 6.042996 5.723359 15.039017 4.727938 41 H 7.566267 5.314555 5.836398 13.961733 4.710895 42 H 6.384223 3.225917 2.150316 12.845383 3.996790 43 H 3.356427 7.315078 8.668765 7.745569 5.823338 44 H 7.090838 2.102299 2.147998 11.852418 4.950900 45 H 4.102832 8.278018 9.914012 5.632543 7.118159 46 H 2.440293 5.727366 7.887543 5.655249 4.797841 47 H 5.840383 9.665747 11.451726 3.488294 8.899688 48 H 4.838606 7.615538 9.771284 3.493146 7.201166 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073056 0.000000 15 C 1.504125 2.897434 3.867081 2.484244 0.000000 16 C 3.160178 3.095921 1.394631 3.835538 4.483666 17 C 3.561488 3.641034 1.396141 3.619531 4.909841 18 C 3.670601 4.426046 5.897964 4.273204 2.218128 19 C 4.437573 4.399697 2.449942 4.853219 5.820331 20 C 4.735576 4.805624 2.440473 4.677081 6.161659 21 C 4.891460 2.532061 3.598406 6.105727 5.422876 22 C 3.911294 4.562964 6.182744 4.754440 2.436714 23 C 5.066979 5.086933 2.796814 5.184274 6.521188 24 C 4.933703 5.541859 7.031342 5.322294 3.580265 25 C 5.633432 3.472645 4.210864 6.556345 6.140182 26 C 6.164229 6.683939 8.327723 6.595194 4.727008 27 C 5.209020 5.782333 7.038337 5.364712 4.113999 28 C 7.353670 7.807369 9.428238 7.668043 5.973053 29 C 6.570411 7.048161 8.306562 6.634662 5.499053 30 C 7.533869 7.971834 9.424646 7.690671 6.301444 31 C 8.907996 9.292715 10.722748 8.996083 7.712097 32 H 1.094844 2.820159 2.626107 2.152985 2.108568 33 H 2.798997 1.093204 3.462405 4.139811 2.572799 34 H 2.759255 1.090128 2.832357 4.230107 3.105967 35 H 2.161734 4.170159 3.545011 1.090882 2.736350 36 H 2.170846 4.236475 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718688 38 H 3.217682 2.404609 2.736252 3.770823 3.740950 39 H 3.745769 3.873549 2.128160 3.619627 4.933520 40 H 5.150479 5.082989 3.426069 5.634570 6.461603 41 H 5.618418 5.715290 3.426151 5.379807 7.019850 42 H 5.078494 2.872596 3.902536 6.380361 5.604074 43 H 4.946264 5.440423 7.184146 5.796173 3.496988 44 H 6.482182 4.455503 5.010323 7.272176 6.979242 45 H 6.352379 6.866861 8.598694 6.902097 4.858296 46 H 4.551356 5.175822 6.187545 4.603092 3.701590 47 H 8.295142 8.713891 10.414647 8.643557 6.871713 48 H 7.033051 7.477007 8.553852 6.964460 6.129801 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631431 6.808188 0.000000 19 C 1.384398 2.782244 7.990191 0.000000 20 C 2.756989 1.390824 8.142454 2.423808 0.000000 21 C 3.718771 4.289146 6.805331 4.477668 4.968737 22 C 6.647586 7.285145 1.372732 7.999156 8.549679 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903133 7.785802 1.469627 9.254274 9.154414 25 C 4.860634 4.329578 7.236785 5.528378 5.054226 26 C 9.117119 9.144838 2.510092 10.482223 10.509839 27 C 8.096676 7.560321 2.478797 9.398656 8.932498 28 C 10.309850 10.136081 3.778534 11.667602 11.514237 29 C 9.415974 8.726885 3.758258 10.700798 10.088631 30 C 10.449947 9.954943 4.270776 11.773052 11.329248 31 C 11.794326 11.171401 5.699850 13.102931 12.535936 32 H 2.737396 3.839853 4.307185 3.962919 4.804896 33 H 4.134195 4.488567 3.601262 5.466091 5.744530 34 H 2.891742 4.130850 4.753275 4.170996 5.125715 35 H 4.567324 3.837761 4.079399 5.587894 4.992996 36 H 3.379382 2.987605 5.339378 4.159422 3.834427 37 H 4.550624 4.618771 4.296376 5.510378 5.565373 38 H 4.019971 2.912288 4.911660 5.076964 4.231231 39 H 3.349932 1.084243 6.597690 3.866395 2.150147 40 H 2.152639 3.865559 8.641967 1.083364 3.409746 41 H 3.840968 2.165671 8.912690 3.399011 1.084077 42 H 3.642316 4.776935 7.076966 4.328111 5.335276 43 H 7.565514 8.324495 2.218383 8.906210 9.575589 44 H 5.748815 4.880639 7.944471 6.311234 5.510754 45 H 9.243474 9.539265 2.743507 10.610724 10.878079 46 H 7.329184 6.596441 2.663009 8.586587 7.957596 47 H 11.243769 11.168050 4.655574 12.610178 12.544838 48 H 9.753697 8.807075 4.626348 10.983859 10.135804 21 22 23 24 25 21 C 0.000000 22 C 6.858900 0.000000 23 C 5.029447 8.838363 0.000000 24 C 7.792711 2.538749 9.790580 0.000000 25 C 2.086392 7.652489 5.590148 7.922798 0.000000 26 C 8.851463 3.030382 11.093130 1.402083 9.054741 27 C 7.932871 3.772501 9.743934 1.401797 7.706271 28 C 9.882283 4.412785 12.194785 2.423614 9.871148 29 C 9.065837 4.954895 10.976526 2.423714 8.645806 30 C 9.984427 5.218407 12.147794 2.801384 9.689627 31 C 11.207958 6.623963 13.417132 4.230479 10.762088 32 H 4.929248 4.214138 4.829348 5.685352 6.023687 33 H 3.208719 3.810407 6.127884 4.617437 3.868193 34 H 2.646814 4.573970 5.115603 6.012508 4.133024 35 H 6.381462 4.856456 5.739519 4.877830 6.504308 36 H 6.127302 5.779528 4.326220 6.384544 6.556117 37 H 6.989256 4.637765 5.936941 5.353143 7.576929 38 H 3.679765 5.651075 5.130345 5.594551 3.147515 39 H 4.684805 7.266105 3.374203 7.405884 4.285858 40 H 4.982227 8.499910 2.161475 9.969974 6.270093 41 H 5.760716 9.423301 2.143365 9.828746 5.529073 42 H 1.081261 6.923720 5.118585 8.181044 3.146171 43 H 7.594841 1.080574 9.809186 2.948015 8.457021 44 H 3.131718 8.474564 6.179276 8.489519 1.081295 45 H 9.020116 2.735100 11.339433 2.163380 9.450465 46 H 7.311656 4.032211 8.834475 2.144710 6.978025 47 H 10.745430 5.075566 13.187402 3.407526 10.794261 48 H 9.380045 5.896474 11.127650 3.407679 8.730826 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806683 6.132898 8.072655 7.511245 8.386434 33 H 5.708249 4.907813 6.802910 6.144487 6.995966 34 H 7.046340 6.460907 8.261847 7.767179 8.585692 35 H 6.210608 4.666843 7.148848 5.851370 7.000131 36 H 7.675822 6.348584 8.731781 7.586124 8.698034 37 H 6.506462 5.547108 7.602822 6.796234 7.734573 38 H 6.923517 5.234048 7.772241 6.307278 7.508891 39 H 8.794294 7.001031 9.677528 8.075060 9.362676 40 H 11.139095 10.223025 12.373530 11.552609 12.568871 41 H 11.209039 9.477011 12.140732 10.555267 11.848422 42 H 9.171611 8.483600 10.283678 9.673259 10.517221 43 H 2.924592 4.318397 4.259794 5.319263 5.300343 44 H 9.620308 8.122434 10.324547 8.939420 10.016446 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871947 2.149479 3.399064 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311737 3.267956 0.000000 34 H 9.946177 2.606809 1.780840 0.000000 35 H 8.241621 3.058889 4.236011 4.729365 0.000000 36 H 9.976006 2.501620 4.708850 4.530437 1.776864 37 H 9.043373 2.479589 4.850441 4.872740 1.774776 38 H 8.674173 4.031668 2.578970 3.457737 3.465977 39 H 10.510397 4.294655 4.522940 4.587785 3.518076 40 H 13.925522 4.492717 6.144090 4.650083 6.463193 41 H 12.992153 5.782405 6.599055 6.127678 5.550934 42 H 11.787556 4.886528 3.596468 2.547340 6.813416 43 H 6.635379 5.148400 4.650935 5.354864 5.913594 44 H 10.991190 6.956143 4.760830 5.185096 7.101441 45 H 4.581250 6.840242 5.913396 7.066139 6.677337 46 H 4.599561 5.560264 4.419356 5.953967 3.807278 47 H 2.671930 8.952786 7.692699 9.102612 8.169179 48 H 2.674016 8.039517 6.635928 8.292931 6.068375 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971424 4.806463 0.000000 39 H 3.124508 4.674998 2.428615 0.000000 40 H 4.971068 6.163840 6.053537 4.949664 0.000000 41 H 4.496166 6.265521 4.783756 2.503054 4.297202 42 H 6.390808 7.161696 4.508389 5.347535 4.611210 43 H 6.816816 5.600653 6.644487 8.326981 9.338629 44 H 7.239408 8.323882 3.672627 4.672838 7.087210 45 H 7.988934 6.719587 7.451160 9.300759 11.178514 46 H 5.513803 4.932279 4.323148 5.981073 9.463475 47 H 9.719164 8.517704 8.802936 10.735890 13.278237 48 H 7.830162 7.208823 6.394313 8.049133 11.893681 41 42 43 44 45 41 H 0.000000 42 H 6.216379 0.000000 43 H 10.468444 7.587727 0.000000 44 H 5.796651 4.162824 9.281027 0.000000 45 H 11.648568 9.217301 2.264994 10.098726 0.000000 46 H 8.456098 7.926636 4.785234 7.369583 4.294130 47 H 13.192787 11.099731 4.712142 11.254571 2.455968 48 H 10.498180 10.077572 6.340730 8.904435 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627615 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8184871747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2270 2111. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3489 3064. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 -0.000001238 -0.000001019 2 9 0.000000096 -0.000001073 -0.000000410 3 9 -0.000000168 0.000000265 -0.000000185 4 8 -0.000000130 0.000000548 0.000000101 5 7 -0.000000432 -0.000000459 0.000001470 6 7 0.000000167 -0.000000075 -0.000000550 7 7 0.000000011 0.000000086 0.000001353 8 7 -0.000000091 -0.000000685 0.000002124 9 7 -0.000000181 0.000001320 0.000000154 10 6 0.000000059 -0.000000166 0.000000194 11 6 0.000000045 -0.000000122 -0.000000639 12 6 0.000000007 -0.000000597 0.000000392 13 6 -0.000000164 0.000000112 -0.000000300 14 6 0.000000107 0.000000334 -0.000001261 15 6 0.000000127 -0.000000343 -0.000000504 16 6 0.000000090 -0.000000481 -0.000000073 17 6 0.000000087 0.000000664 0.000000273 18 6 -0.000000102 -0.000000368 -0.000000650 19 6 0.000000107 -0.000000392 -0.000000197 20 6 -0.000000206 0.000000737 0.000000054 21 6 0.000000097 -0.000000999 0.000001506 22 6 0.000000293 -0.000001098 -0.000000566 23 6 0.000000198 0.000000279 -0.000000169 24 6 0.000000161 -0.000000022 -0.000000416 25 6 -0.000000420 0.000000133 0.000002072 26 6 0.000000180 -0.000000315 -0.000000521 27 6 -0.000000105 0.000000652 -0.000000249 28 6 -0.000000071 -0.000000062 -0.000000279 29 6 -0.000000017 0.000001005 0.000000010 30 6 -0.000000004 0.000000709 -0.000000209 31 6 -0.000000086 0.000001051 -0.000000023 32 1 0.000000225 -0.000000646 -0.000000900 33 1 -0.000000024 -0.000000525 0.000000609 34 1 0.000000058 -0.000001139 0.000000301 35 1 0.000000040 0.000000844 -0.000000977 36 1 0.000000101 0.000000606 -0.000001203 37 1 0.000000135 0.000000288 -0.000001675 38 1 -0.000000080 0.000000649 0.000000701 39 1 -0.000000106 0.000001078 0.000000229 40 1 0.000000129 -0.000000846 -0.000000370 41 1 -0.000000153 0.000001254 0.000000108 42 1 -0.000000040 -0.000001249 0.000001263 43 1 0.000000253 -0.000001424 -0.000000799 44 1 -0.000000299 0.000000413 0.000002384 45 1 0.000000146 -0.000000884 -0.000000684 46 1 -0.000000069 0.000000896 -0.000000142 47 1 0.000000088 -0.000000243 -0.000000425 48 1 -0.000000175 0.000001528 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000000675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000049 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 84 DE= -8.64D-12 DEPred=-1.20D-11 R= 7.21D-01 Trust test= 7.21D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 -1 0 Eigenvalues --- 0.00132 0.00228 0.00287 0.00318 0.00538 Eigenvalues --- 0.00652 0.00982 0.01258 0.01472 0.01503 Eigenvalues --- 0.01806 0.01895 0.02009 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02173 0.02176 0.02183 Eigenvalues --- 0.02194 0.02210 0.02214 0.02236 0.02242 Eigenvalues --- 0.02249 0.02270 0.02280 0.02307 0.02449 Eigenvalues --- 0.02466 0.02518 0.02891 0.03501 0.03916 Eigenvalues --- 0.04858 0.04920 0.05518 0.05561 0.05634 Eigenvalues --- 0.05715 0.05862 0.06102 0.06559 0.06650 Eigenvalues --- 0.07366 0.08162 0.08371 0.09243 0.12955 Eigenvalues --- 0.14233 0.15092 0.15293 0.15970 0.15984 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16058 0.16075 0.16211 0.16837 0.17478 Eigenvalues --- 0.18095 0.18994 0.20192 0.21817 0.22087 Eigenvalues --- 0.22532 0.22732 0.23228 0.23872 0.24057 Eigenvalues --- 0.24558 0.24676 0.24785 0.25003 0.25015 Eigenvalues --- 0.25120 0.25646 0.25850 0.26632 0.27189 Eigenvalues --- 0.27768 0.29139 0.29404 0.31099 0.31387 Eigenvalues --- 0.32279 0.33093 0.33805 0.34445 0.34533 Eigenvalues --- 0.34538 0.34601 0.34789 0.35053 0.35303 Eigenvalues --- 0.35406 0.35420 0.35462 0.35534 0.35560 Eigenvalues --- 0.35595 0.35645 0.35826 0.35940 0.36049 Eigenvalues --- 0.36284 0.40933 0.41820 0.42481 0.42674 Eigenvalues --- 0.43043 0.44187 0.44957 0.45693 0.46410 Eigenvalues --- 0.46734 0.46852 0.47562 0.47661 0.47730 Eigenvalues --- 0.48934 0.49682 0.49797 0.51178 0.52605 Eigenvalues --- 0.53573 0.53920 0.55942 0.57003 0.61046 Eigenvalues --- 0.63654 0.66595 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.82687319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31669779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 -0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 0.00000 0.00000 0.00000 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2.25243 0.00000 0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 -0.00000 0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 -0.00000 0.00000 -0.00000 -0.00000 2.00389 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A71 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 -0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00218 D86 -3.13445 -0.00000 0.00000 0.00001 0.00001 -3.13444 D87 3.13821 -0.00000 0.00000 -0.00001 -0.00001 3.13821 D88 0.00158 0.00000 0.00000 0.00001 0.00001 0.00159 D89 -3.03706 0.00000 0.00000 0.00008 0.00008 -3.03699 D90 0.10532 0.00000 0.00000 0.00008 0.00008 0.10540 D91 0.11030 0.00000 0.00000 0.00008 0.00008 0.11038 D92 -3.03050 0.00000 0.00000 0.00008 0.00008 -3.03041 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D99 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13587 0.00000 0.00000 0.00000 0.00000 -3.13586 D102 0.01416 0.00000 0.00000 0.00001 0.00001 0.01417 D103 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D104 -3.12823 0.00000 0.00000 0.00001 0.00001 -3.12821 D105 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D106 -0.00284 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D107 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13951 D109 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D111 3.13085 -0.00000 0.00000 -0.00001 -0.00001 3.13084 D112 -0.00680 -0.00000 0.00000 -0.00001 -0.00001 -0.00680 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13968 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.449206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722670 2.571860 2 9 0 -3.563211 -1.079026 1.751155 3 9 0 -7.003424 -1.085906 -1.415159 4 8 0 -0.861050 0.261812 -1.267198 5 7 0 -2.107414 2.032403 0.712546 6 7 0 1.542996 -1.031352 0.240432 7 7 0 -1.803208 2.730184 -0.401232 8 7 0 -3.486641 3.731698 0.713662 9 7 0 8.625018 0.979104 -1.666832 10 6 0 -1.548491 -0.219672 -0.143564 11 6 0 -0.888591 -1.574668 0.260130 12 6 0 -1.410697 0.799488 1.010314 13 6 0 -3.027496 -0.455817 -0.472250 14 6 0 -0.801808 -2.523291 -0.936533 15 6 0 0.472855 -1.397997 0.874658 16 6 0 -3.961874 -0.871109 0.476152 17 6 0 -3.506025 -0.266425 -1.770075 18 6 0 2.642428 -0.977846 1.065742 19 6 0 -5.299028 -1.089459 0.191720 20 6 0 -4.839475 -0.473307 -2.106978 21 6 0 -3.113885 2.640298 1.359463 22 6 0 2.393892 -1.320057 2.371695 23 6 0 -5.716083 -0.881637 -1.114388 24 6 0 3.935410 -0.568209 0.499881 25 6 0 -2.659998 3.737379 -0.356180 26 6 0 5.118501 -0.610080 1.251133 27 6 0 3.993885 -0.121211 -0.827450 28 6 0 6.324520 -0.212837 0.699302 29 6 0 5.195568 0.277654 -1.389803 30 6 0 6.370474 0.235319 -0.628195 31 6 0 7.613575 0.645440 -1.201618 32 1 0 -1.537101 -2.017812 1.022849 33 1 0 -0.349852 1.024247 1.148827 34 1 0 -1.820087 0.405599 1.940707 35 1 0 -0.139139 -2.106850 -1.696447 36 1 0 -1.790170 -2.680226 -1.376167 37 1 0 -0.406791 -3.491973 -0.619587 38 1 0 -1.040627 1.219520 -1.328225 39 1 0 -2.795525 0.044815 -2.527638 40 1 0 -5.988120 -1.409993 0.963787 41 1 0 -5.199836 -0.323446 -3.118365 42 1 0 -3.530521 2.262043 2.282752 43 1 0 3.076463 -1.352375 3.208769 44 1 0 -2.679220 4.499902 -1.122592 45 1 0 5.104015 -0.963601 2.277024 46 1 0 3.078089 -0.091448 -1.407337 47 1 0 7.235380 -0.249790 1.287305 48 1 0 5.231968 0.624001 -2.417283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609353 4.267315 6.290230 0.000000 5 N 5.067197 3.588738 6.182385 2.933906 0.000000 6 N 2.560303 5.325213 8.705472 3.118438 4.789048 7 N 5.928322 4.715980 6.529383 2.780363 1.349053 8 N 7.147306 4.921922 6.333162 4.780967 2.188577 9 N 9.349271 12.824642 15.766286 9.521538 11.043368 10 C 3.857284 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102000 6.358983 2.388754 3.834211 12 C 3.665186 2.951436 6.380926 2.403803 1.447121 13 C 5.008016 2.370424 4.134501 2.416696 2.905431 14 C 3.915738 4.115205 6.383980 2.805289 5.017810 15 C 1.748805 4.142441 7.825306 3.020234 4.295546 16 C 5.219491 1.351960 3.588067 3.733348 3.453300 17 C 6.246464 3.614229 3.609614 2.743686 3.661165 18 C 2.536726 6.244196 9.960372 4.387906 5.634479 19 C 6.523757 2.333454 2.342443 4.863129 4.494850 20 C 7.389500 4.108642 2.352991 4.132009 4.657515 21 C 5.947507 3.766787 6.059013 4.199025 1.342021 22 C 1.712040 5.994183 10.134329 5.132104 5.852651 23 C 7.483444 3.589591 1.337698 4.990208 4.985159 24 C 3.977949 7.619445 11.117261 5.178564 6.582107 25 C 7.068153 5.334268 6.576539 4.018176 2.086736 26 C 4.704933 8.708734 12.420813 6.546542 7.712758 27 C 4.969414 8.042158 11.055173 4.889834 6.650977 28 C 6.078748 9.981177 13.522843 7.464906 8.725755 29 C 6.287352 9.403319 12.274989 6.057879 7.799524 30 C 6.764199 10.298879 13.462024 7.259750 8.769361 31 C 8.189404 11.688165 14.720728 8.483557 10.004266 32 H 2.771391 2.348801 6.057476 3.301219 4.101925 33 H 3.280641 3.887445 7.436181 2.584531 2.072618 34 H 3.389972 2.297503 6.352433 3.351280 2.058501 35 H 4.375198 4.966553 6.945492 2.513159 5.177912 36 H 4.787009 3.935436 5.451733 3.087188 5.164518 37 H 3.825620 4.626631 7.066658 3.836229 5.931731 38 H 5.200453 4.596664 6.393551 0.976308 2.442040 39 H 6.453107 4.490037 4.496949 2.319050 3.863004 40 H 6.926577 2.570928 2.606772 5.836015 5.193562 41 H 8.345135 5.192463 2.595223 4.753358 5.457928 42 H 5.849402 3.383254 6.078187 4.871257 2.131552 43 H 2.448005 6.803280 11.093053 6.176073 6.675360 44 H 8.004609 6.337532 7.070048 4.613899 3.127819 45 H 4.437425 8.683931 12.658486 7.045931 7.964191 46 H 4.894123 7.420124 10.130444 3.957429 5.991167 47 H 6.781159 10.840312 14.517092 8.505257 9.634655 48 H 7.110464 9.880857 12.394872 6.211178 8.102219 6 7 8 9 10 6 N 0.000000 7 N 5.075230 0.000000 8 N 6.943186 2.253878 0.000000 9 N 7.604908 10.649690 12.646572 0.000000 10 C 3.219249 2.972023 4.483813 10.356528 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559353 2.423657 3.604913 10.388212 1.545674 13 C 4.661389 3.413873 4.376354 11.801148 1.533380 14 C 3.018151 5.374788 7.004024 10.082914 2.548136 15 C 1.296870 4.883670 6.482075 8.863833 2.551679 16 C 5.512244 4.289400 4.633366 12.901376 2.575429 17 C 5.488156 3.708502 4.706836 12.195253 2.545518 18 C 1.375774 5.972033 7.737522 6.862069 4.427308 19 C 6.842443 5.211720 5.176941 14.199021 3.864644 20 C 6.823318 4.731896 5.241014 13.549752 3.840560 21 C 6.034880 2.196816 1.321802 12.236006 3.590121 22 C 2.312933 6.458268 7.927797 7.773208 4.804140 23 C 7.385945 5.372563 5.440132 14.471860 4.330072 24 C 2.450605 6.680055 8.580311 5.392702 5.532510 25 C 6.384504 1.323087 1.352010 11.690913 4.115690 26 C 3.739415 7.861153 9.653412 4.830702 6.822491 27 C 2.824109 6.474442 8.554426 4.833492 5.585278 28 C 4.872731 8.713926 10.574424 3.508789 7.918003 29 C 4.208616 7.481647 9.577877 3.511396 6.876247 30 C 5.065918 8.548973 10.544570 2.591321 7.946817 31 C 6.460889 9.677943 11.679387 1.162226 9.263442 32 H 3.327503 4.964100 6.078912 10.930899 2.143353 33 H 2.938289 2.724912 4.166425 9.406288 2.157392 34 H 4.033124 3.299797 3.917394 11.065417 2.192923 35 H 2.781685 5.276704 7.148639 9.291632 2.821199 36 H 4.054895 5.497564 6.954004 11.043157 2.762616 37 H 3.255143 6.380666 7.965202 10.132167 3.498290 38 H 3.768582 1.929495 4.057502 9.674562 1.931998 39 H 5.257671 3.566161 4.957496 11.490983 2.703490 40 H 7.575243 6.042999 5.723368 15.039007 4.727938 41 H 7.566269 5.314561 5.836408 13.961739 4.710895 42 H 6.384206 3.225917 2.150315 12.845321 3.996793 43 H 3.356427 7.315093 8.668776 7.745562 5.823345 44 H 7.090819 2.102299 2.147998 11.852342 4.950901 45 H 4.102823 8.278093 9.914096 5.632545 7.118182 46 H 2.440302 5.727207 7.887379 5.655249 4.797791 47 H 5.840379 9.665789 11.451771 3.488294 8.899702 48 H 4.838611 7.615390 9.771117 3.493145 7.201125 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835545 4.483664 17 C 3.561487 3.641034 1.396141 3.619533 4.909842 18 C 3.670600 4.426038 5.897963 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853227 5.820329 20 C 4.735576 4.805624 2.440473 4.677085 6.161660 21 C 4.891462 2.532061 3.598411 6.105731 5.422874 22 C 3.911295 4.562974 6.182748 4.754434 2.436714 23 C 5.066979 5.086933 2.796814 5.184280 6.521188 24 C 4.933703 5.541841 7.031339 5.322300 3.580264 25 C 5.633433 3.472645 4.210869 6.556346 6.140180 26 C 6.164225 6.683959 8.327731 6.595174 4.727004 27 C 5.209025 5.782264 7.038318 5.364752 4.114001 28 C 7.353668 7.807376 9.428243 7.668032 5.973051 29 C 6.570416 7.048093 8.306543 6.634702 5.499055 30 C 7.533870 7.971802 9.424639 7.690685 6.301444 31 C 8.907998 9.292679 10.722739 8.996100 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572796 34 H 2.759254 1.090128 2.832354 4.230106 3.105963 35 H 2.161733 4.170158 3.545021 1.090882 2.736346 36 H 2.170846 4.236473 2.701118 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404608 2.736255 3.770821 3.740951 39 H 3.745767 3.873549 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634579 6.461601 41 H 5.618418 5.715290 3.426151 5.379810 7.019852 42 H 5.078498 2.872598 3.902541 6.380367 5.604073 43 H 4.946265 5.440434 7.184151 5.796168 3.496988 44 H 6.482182 4.455503 5.010328 7.272175 6.979241 45 H 6.352369 6.866915 8.598710 6.902053 4.858289 46 H 4.551366 5.175712 6.187513 4.603164 3.701596 47 H 8.295137 8.713918 10.414658 8.643533 6.871710 48 H 7.033060 7.476912 8.553824 6.964519 6.129805 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631427 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142456 2.423808 0.000000 21 C 3.718776 4.289151 6.805319 4.477673 4.968743 22 C 6.647586 7.285150 1.372732 7.999155 8.549683 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903127 7.785803 1.469627 9.254270 9.154416 25 C 4.860640 4.329586 7.236776 5.528385 5.054235 26 C 9.117124 9.144848 2.510091 10.482226 10.509848 27 C 8.096656 7.560310 2.478797 9.398641 8.932492 28 C 10.309851 10.136090 3.778534 11.667603 11.514245 29 C 9.415954 8.726875 3.758258 10.700783 10.088625 30 C 10.449937 9.954942 4.270775 11.773044 11.329250 31 C 11.794315 11.171399 5.699849 13.102923 12.535937 32 H 2.737395 3.839849 4.307184 3.962916 4.804892 33 H 4.134195 4.488568 3.601253 5.466090 5.744531 34 H 2.891739 4.130847 4.753265 4.170992 5.125712 35 H 4.567335 3.837774 4.079394 5.587908 4.993011 36 H 3.379392 2.987601 5.339377 4.159434 3.834428 37 H 4.550625 4.618769 4.296384 5.510379 5.565371 38 H 4.019973 2.912293 4.911659 5.076967 4.231236 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865558 8.641962 1.083364 3.409746 41 H 3.840968 2.165672 8.912694 3.399011 1.084077 42 H 3.642321 4.776940 7.076955 4.328117 5.335281 43 H 7.565514 8.324501 2.218383 8.906208 9.575593 44 H 5.748821 4.880647 7.944462 6.311241 5.510764 45 H 9.243486 9.539279 2.743504 10.610732 10.878090 46 H 7.329152 6.596419 2.663010 8.586564 7.957583 47 H 11.243777 11.168063 4.655573 12.610184 12.544849 48 H 9.753668 8.807057 4.626348 10.983839 10.135794 21 22 23 24 25 21 C 0.000000 22 C 6.858908 0.000000 23 C 5.029453 8.838364 0.000000 24 C 7.792686 2.538748 9.790579 0.000000 25 C 2.086392 7.652500 5.590156 7.922773 0.000000 26 C 8.851489 3.030383 11.093135 1.402083 9.054772 27 C 7.932775 3.772498 9.743925 1.401797 7.706165 28 C 9.882291 4.412785 12.194790 2.423614 9.871160 29 C 9.065735 4.954891 10.976518 2.423714 8.645692 30 C 9.984376 5.218405 12.147792 2.801384 9.689574 31 C 11.207899 6.623960 13.417130 4.230478 10.762024 32 H 4.929254 4.214137 4.829345 5.685352 6.023691 33 H 3.208717 3.810420 6.127884 4.617415 3.868191 34 H 2.646816 4.573976 5.115600 6.012490 4.133025 35 H 6.381466 4.856446 5.739534 4.877830 6.504311 36 H 6.127305 5.779525 4.326228 6.384548 6.556114 37 H 6.989259 4.637760 5.936941 5.353160 7.576929 38 H 3.679765 5.651086 5.130348 5.594541 3.147515 39 H 4.684810 7.266112 3.374203 7.405887 4.285864 40 H 4.982233 8.499906 2.161475 9.969968 6.270100 41 H 5.760722 9.423306 2.143365 9.828751 5.529082 42 H 1.081261 6.923728 5.118590 8.181019 3.146171 43 H 7.594851 1.080574 9.809187 2.948013 8.457035 44 H 3.131719 8.474576 6.179285 8.489494 1.081295 45 H 9.020193 2.735104 11.339441 2.163379 9.450549 46 H 7.311508 4.032207 8.834460 2.144710 6.977856 47 H 10.745469 5.075568 13.187410 3.407526 10.794307 48 H 9.379900 5.896470 11.127637 3.407679 8.730658 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806678 6.132904 8.072652 7.511251 8.386435 33 H 5.708273 4.907729 6.802918 6.144406 6.995928 34 H 7.046355 6.460844 8.261851 7.767116 8.585660 35 H 6.210582 4.666884 7.148831 5.851409 7.000141 36 H 7.675803 6.348618 8.731769 7.586157 8.698045 37 H 6.506440 5.547179 7.602812 6.796304 7.734605 38 H 6.923538 5.233990 7.772252 6.307221 7.508869 39 H 8.794306 7.001021 9.677539 8.075051 9.362677 40 H 11.139096 10.223009 12.373529 11.552593 12.568862 41 H 11.209048 9.477009 12.140742 10.555268 11.848428 42 H 9.171636 8.483510 10.283685 9.673163 10.517173 43 H 2.924596 4.318390 4.259794 5.319254 5.300338 44 H 9.620340 8.122323 10.324560 8.939299 10.016390 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311695 3.267959 0.000000 34 H 9.946141 2.606811 1.780840 0.000000 35 H 8.241634 3.058889 4.236006 4.729363 0.000000 36 H 9.976019 2.501622 4.708846 4.530437 1.776864 37 H 9.043408 2.479586 4.850440 4.872738 1.774776 38 H 8.674147 4.031669 2.578970 3.457736 3.465978 39 H 10.510398 4.294650 4.522941 4.587783 3.518086 40 H 13.925512 4.492716 6.144088 4.650079 6.463206 41 H 12.992158 5.782401 6.599056 6.127676 5.550949 42 H 11.787499 4.886536 3.596467 2.547344 6.813422 43 H 6.635373 5.148400 4.650949 5.354872 5.913583 44 H 10.991122 6.956145 4.760828 5.185097 7.101443 45 H 4.581251 6.840230 5.913463 7.066188 6.677286 46 H 4.599561 5.560275 4.419222 5.953871 3.807359 47 H 2.671930 8.952780 7.692731 9.102635 8.169148 48 H 2.674015 8.039526 6.635816 8.292844 6.068437 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971414 4.806462 0.000000 39 H 3.124496 4.674995 2.428619 0.000000 40 H 4.971082 6.163841 6.053539 4.949664 0.000000 41 H 4.496164 6.265519 4.783761 2.503055 4.297202 42 H 6.390816 7.161701 4.508390 5.347539 4.611215 43 H 6.816813 5.600647 6.644500 8.326989 9.338625 44 H 7.239403 8.323882 3.672626 4.672846 7.087218 45 H 7.988892 6.719524 7.451206 9.300775 11.178520 46 H 5.513864 4.932394 4.323045 5.981052 9.463452 47 H 9.719139 8.517674 8.802964 10.735905 13.278241 48 H 7.830215 7.208922 6.394227 8.049117 11.893659 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468450 7.587737 0.000000 44 H 5.796663 4.162823 9.281041 0.000000 45 H 11.648578 9.217376 2.265008 10.098812 0.000000 46 H 8.456091 7.926499 4.785224 7.369408 4.294129 47 H 13.192800 11.099768 4.712145 11.254621 2.455970 48 H 10.498176 10.077436 6.340720 8.904253 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757829 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188680635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3237 503. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3447 3142. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000281 -0.000001290 -0.000000830 2 9 0.000000158 -0.000001101 -0.000000250 3 9 0.000000000 0.000000301 -0.000000174 4 8 -0.000000032 0.000000552 0.000000298 5 7 -0.000000079 -0.000000388 0.000001141 6 7 -0.000000016 -0.000000023 -0.000000518 7 7 -0.000000306 0.000000112 0.000001505 8 7 -0.000000275 -0.000000656 0.000002111 9 7 -0.000000203 0.000001284 0.000000154 10 6 -0.000000090 -0.000000021 -0.000000041 11 6 0.000000105 -0.000000164 -0.000000753 12 6 0.000000032 -0.000000686 0.000000558 13 6 0.000000067 0.000000039 0.000000011 14 6 0.000000085 0.000000482 -0.000001148 15 6 0.000000121 -0.000000437 -0.000000718 16 6 0.000000105 -0.000000432 -0.000000310 17 6 -0.000000066 0.000000684 0.000000089 18 6 0.000000229 -0.000000445 -0.000000560 19 6 -0.000000002 -0.000000435 -0.000000280 20 6 -0.000000035 0.000000793 -0.000000006 21 6 -0.000000128 -0.000000839 0.000001525 22 6 0.000000105 -0.000001004 -0.000000750 23 6 -0.000000033 0.000000190 -0.000000020 24 6 0.000000031 -0.000000025 -0.000000417 25 6 -0.000000035 0.000000026 0.000001988 26 6 0.000000028 -0.000000329 -0.000000505 27 6 -0.000000021 0.000000611 -0.000000151 28 6 0.000000035 0.000000040 -0.000000343 29 6 -0.000000147 0.000000964 -0.000000136 30 6 -0.000000124 0.000000643 -0.000000080 31 6 0.000000097 0.000001121 -0.000000075 32 1 0.000000173 -0.000000605 -0.000000879 33 1 0.000000005 -0.000000621 0.000000568 34 1 0.000000065 -0.000001049 0.000000350 35 1 0.000000022 0.000000814 -0.000000996 36 1 0.000000079 0.000000560 -0.000001219 37 1 0.000000186 0.000000260 -0.000001692 38 1 -0.000000178 0.000000616 0.000000690 39 1 -0.000000157 0.000001107 0.000000175 40 1 0.000000127 -0.000000833 -0.000000375 41 1 -0.000000125 0.000001257 0.000000133 42 1 -0.000000006 -0.000001372 0.000001362 43 1 0.000000216 -0.000001431 -0.000000755 44 1 -0.000000344 0.000000418 0.000002435 45 1 0.000000174 -0.000000825 -0.000000653 46 1 -0.000000067 0.000000862 -0.000000167 47 1 0.000000085 -0.000000221 -0.000000399 48 1 -0.000000142 0.000001496 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000038 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 85 DE= 2.23D-11 DEPred=-2.45D-11 R=-9.10D-01 Trust test=-9.10D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 -1 0 Eigenvalues --- 0.00134 0.00209 0.00299 0.00326 0.00536 Eigenvalues --- 0.00643 0.00984 0.01265 0.01451 0.01504 Eigenvalues --- 0.01805 0.01895 0.02014 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02183 Eigenvalues --- 0.02194 0.02210 0.02213 0.02238 0.02245 Eigenvalues --- 0.02250 0.02270 0.02281 0.02307 0.02449 Eigenvalues --- 0.02465 0.02518 0.02893 0.03521 0.03921 Eigenvalues --- 0.04869 0.04921 0.05527 0.05570 0.05636 Eigenvalues --- 0.05716 0.05858 0.06117 0.06565 0.06655 Eigenvalues --- 0.07336 0.08209 0.08374 0.09249 0.12934 Eigenvalues --- 0.14326 0.15029 0.15231 0.15970 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16056 0.16077 0.16212 0.16854 0.17478 Eigenvalues --- 0.18061 0.19039 0.20110 0.21758 0.22086 Eigenvalues --- 0.22532 0.22735 0.23234 0.23861 0.24082 Eigenvalues --- 0.24523 0.24682 0.24786 0.25010 0.25013 Eigenvalues --- 0.25129 0.25652 0.25851 0.26638 0.27275 Eigenvalues --- 0.27745 0.29146 0.29408 0.31064 0.31453 Eigenvalues --- 0.32268 0.33079 0.33852 0.34449 0.34531 Eigenvalues --- 0.34535 0.34608 0.34789 0.35124 0.35297 Eigenvalues --- 0.35406 0.35420 0.35464 0.35539 0.35562 Eigenvalues --- 0.35599 0.35649 0.35821 0.35947 0.36047 Eigenvalues --- 0.36300 0.41024 0.41831 0.42483 0.42551 Eigenvalues --- 0.43029 0.44124 0.45002 0.45697 0.46407 Eigenvalues --- 0.46747 0.46934 0.47577 0.47661 0.47749 Eigenvalues --- 0.48925 0.49749 0.49807 0.51208 0.52606 Eigenvalues --- 0.53555 0.53928 0.55944 0.57012 0.61139 Eigenvalues --- 0.63636 0.66568 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.88608202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46936 0.53064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 0.00000 2.55483 R4 2.52788 -0.00000 -0.00000 0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 0.00000 0.00000 1.84495 R7 2.54934 -0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 0.00000 2.53605 R10 2.45073 -0.00000 -0.00000 0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 -0.00000 -0.00000 0.00000 -0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 -0.00000 0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 -0.00000 0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 -0.00000 0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 -0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 -0.00000 0.00000 2.61613 R30 2.62828 -0.00000 -0.00000 0.00000 -0.00000 2.62828 R31 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R32 2.59409 0.00000 -0.00000 0.00000 0.00000 2.59409 R33 2.77719 -0.00000 -0.00000 0.00000 0.00000 2.77719 R34 2.62056 -0.00000 -0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 -0.00000 0.00000 2.61876 R37 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R39 2.04199 0.00000 -0.00000 0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 0.00000 -0.00000 0.00000 0.00000 2.04335 R43 2.61630 0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 -0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 -0.00000 0.00000 -0.00000 2.61806 R46 2.04915 0.00000 -0.00000 0.00000 -0.00000 2.04915 R47 2.64913 0.00000 -0.00000 0.00000 0.00000 2.64913 R48 2.04997 0.00000 -0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 0.00000 -0.00000 0.00000 -0.00000 1.56214 A2 1.87202 -0.00000 -0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 0.00000 0.00000 -0.00000 0.00000 2.09669 A4 1.91007 0.00000 -0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 -0.00000 0.00000 -0.00000 2.27549 A6 1.95741 0.00000 0.00000 -0.00000 0.00000 1.95741 A7 1.79221 0.00000 0.00000 -0.00000 0.00000 1.79221 A8 1.79021 0.00000 -0.00000 0.00000 0.00000 1.79021 A9 1.87352 0.00000 -0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 -0.00000 0.00000 1.93255 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90674 0.00000 -0.00000 0.00000 0.00000 1.90674 A14 1.92575 0.00000 0.00000 -0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 -0.00000 0.00000 1.93926 A16 1.96766 -0.00000 -0.00000 0.00000 -0.00000 1.96765 A17 1.85587 -0.00000 -0.00000 0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 -0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 0.00000 -0.00000 0.00000 -0.00000 1.94468 A22 1.89453 0.00000 0.00000 -0.00000 0.00000 1.89453 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 -0.00000 0.00000 -0.00000 1.89300 A25 1.94487 0.00000 0.00000 -0.00000 0.00000 1.94487 A26 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14875 0.00000 0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 -0.00000 -0.00000 0.00000 -0.00000 2.02963 A30 1.92060 0.00000 0.00000 -0.00000 0.00000 1.92060 A31 1.93095 0.00000 0.00000 -0.00000 0.00000 1.93095 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 -0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 -0.00000 0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 -0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 -0.00000 -0.00000 0.00000 -0.00000 1.98245 A37 2.11061 0.00000 0.00000 -0.00000 0.00000 2.11061 A38 2.18989 -0.00000 0.00000 0.00000 0.00000 2.18989 A39 2.08238 -0.00000 -0.00000 0.00000 -0.00000 2.08238 A40 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A41 2.15840 0.00000 0.00000 -0.00000 0.00000 2.15840 A42 2.13366 -0.00000 -0.00000 -0.00000 -0.00000 2.13366 A43 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A44 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09637 A45 2.00020 -0.00000 -0.00000 0.00000 -0.00000 2.00019 A46 2.07481 -0.00000 -0.00000 0.00000 -0.00000 2.07481 A47 2.20817 0.00000 0.00000 -0.00000 0.00000 2.20817 A48 2.04919 -0.00000 -0.00000 -0.00000 -0.00000 2.04919 A49 2.11134 0.00000 -0.00000 -0.00000 -0.00000 2.11134 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06781 0.00000 0.00000 -0.00000 0.00000 2.06781 A52 2.12249 -0.00000 -0.00000 0.00000 -0.00000 2.12249 A53 2.09289 0.00000 -0.00000 0.00000 0.00000 2.09289 A54 1.92836 -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 0.000207 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.356808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722659 2.571857 2 9 0 -3.563212 -1.079037 1.751148 3 9 0 -7.003419 -1.085905 -1.415173 4 8 0 -0.861049 0.261828 -1.267190 5 7 0 -2.107425 2.032401 0.712564 6 7 0 1.542999 -1.031350 0.240428 7 7 0 -1.803221 2.730191 -0.401210 8 7 0 -3.486661 3.731688 0.713689 9 7 0 8.625029 0.979069 -1.666844 10 6 0 -1.548491 -0.219665 -0.143561 11 6 0 -0.888588 -1.574663 0.260125 12 6 0 -1.410703 0.799487 1.010324 13 6 0 -3.027495 -0.455812 -0.472252 14 6 0 -0.801804 -2.523279 -0.936544 15 6 0 0.472857 -1.397992 0.874653 16 6 0 -3.961874 -0.871112 0.476145 17 6 0 -3.506022 -0.266413 -1.770076 18 6 0 2.642430 -0.977840 1.065740 19 6 0 -5.299026 -1.089465 0.191709 20 6 0 -4.839470 -0.473296 -2.106983 21 6 0 -3.113899 2.640286 1.359484 22 6 0 2.393891 -1.320046 2.371694 23 6 0 -5.716080 -0.881635 -1.114398 24 6 0 3.935414 -0.568208 0.499879 25 6 0 -2.660017 3.737381 -0.356152 26 6 0 5.118496 -0.610030 1.251148 27 6 0 3.993900 -0.121267 -0.827471 28 6 0 6.324516 -0.212796 0.699314 29 6 0 5.195584 0.277589 -1.389827 30 6 0 6.370482 0.235302 -0.628203 31 6 0 7.613585 0.645413 -1.201628 32 1 0 -1.537098 -2.017813 1.022841 33 1 0 -0.349858 1.024249 1.148838 34 1 0 -1.820091 0.405590 1.940714 35 1 0 -0.139137 -2.106831 -1.696457 36 1 0 -1.790166 -2.680216 -1.376177 37 1 0 -0.406783 -3.491961 -0.619605 38 1 0 -1.040632 1.219535 -1.328213 39 1 0 -2.795522 0.044834 -2.527636 40 1 0 -5.988119 -1.410006 0.963773 41 1 0 -5.199830 -0.323429 -3.118370 42 1 0 -3.530533 2.262022 2.282771 43 1 0 3.076461 -1.352365 3.208769 44 1 0 -2.679243 4.499909 -1.122559 45 1 0 5.104002 -0.963503 2.277055 46 1 0 3.078110 -0.091540 -1.407370 47 1 0 7.235370 -0.249711 1.287331 48 1 0 5.231992 0.623892 -2.417322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609345 4.267314 6.290231 0.000000 5 N 5.067185 3.588735 6.182383 2.933907 0.000000 6 N 2.560303 5.325218 8.705473 3.118439 4.789058 7 N 5.928312 4.715976 6.529377 2.780364 1.349053 8 N 7.147294 4.921916 6.333155 4.780967 2.188577 9 N 9.349272 12.824652 15.766288 9.521545 11.043399 10 C 3.857278 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665175 2.951435 6.380926 2.403802 1.447121 13 C 5.008013 2.370424 4.134501 2.416696 2.905429 14 C 3.915743 4.115203 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246461 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244200 9.960373 4.387904 5.634484 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657514 21 C 5.947494 3.766782 6.059009 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132098 5.852645 23 C 7.483443 3.589591 1.337698 4.990209 4.985156 24 C 3.977949 7.619450 11.117262 5.178566 6.582120 25 C 7.068142 5.334263 6.576531 4.018177 2.086736 26 C 4.704933 8.708733 12.420811 6.546534 7.712745 27 C 4.969415 8.042173 11.055178 4.889851 6.651026 28 C 6.078748 9.981178 13.522842 7.464901 8.725750 29 C 6.287354 9.403333 12.274993 6.057895 7.799574 30 C 6.764200 10.298887 13.462026 7.259755 8.769385 31 C 8.189406 11.688174 14.720730 8.483564 10.004294 32 H 2.771392 2.348802 6.057478 3.301219 4.101924 33 H 3.280629 3.887446 7.436180 2.584530 2.072618 34 H 3.389960 2.297504 6.352435 3.351280 2.058501 35 H 4.375203 4.966551 6.945486 2.513159 5.177912 36 H 4.787012 3.935432 5.451730 3.087192 5.164518 37 H 3.825629 4.626631 7.066658 3.836229 5.931731 38 H 5.200446 4.596663 6.393547 0.976308 2.442042 39 H 6.453104 4.490037 4.496949 2.319051 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193559 41 H 8.345133 5.192463 2.595223 4.753359 5.457927 42 H 5.849389 3.383248 6.078186 4.871257 2.131552 43 H 2.448004 6.803280 11.093053 6.176067 6.675354 44 H 8.004599 6.337526 7.070038 4.613901 3.127819 45 H 4.437426 8.683924 12.658483 7.045916 7.964154 46 H 4.894125 7.420145 10.130452 3.957460 5.991245 47 H 6.781159 10.840308 14.517089 8.505247 9.634635 48 H 7.110465 9.880877 12.394878 6.211203 8.102291 6 7 8 9 10 6 N 0.000000 7 N 5.075242 0.000000 8 N 6.943197 2.253878 0.000000 9 N 7.604908 10.649726 12.646615 0.000000 10 C 3.219253 2.972023 4.483812 10.356537 0.000000 11 C 2.491624 4.450357 5.925627 10.037114 1.560273 12 C 3.559362 2.423658 3.604913 10.388233 1.545674 13 C 4.661391 3.413869 4.376351 11.801154 1.533380 14 C 3.018147 5.374789 7.004022 10.082904 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512247 4.289396 4.633360 12.901384 2.575429 17 C 5.488157 3.708498 4.706833 12.195256 2.545518 18 C 1.375774 5.972040 7.737529 6.862069 4.427309 19 C 6.842446 5.211715 5.176934 14.199027 3.864644 20 C 6.823319 4.731891 5.241009 13.549754 3.840560 21 C 6.034890 2.196816 1.321802 12.236042 3.590121 22 C 2.312933 6.458264 7.927792 7.773210 4.804136 23 C 7.385946 5.372558 5.440125 14.471863 4.330072 24 C 2.450605 6.680070 8.580327 5.392703 5.532514 25 C 6.384516 1.323087 1.352011 11.690956 4.115689 26 C 3.739417 7.861140 9.653398 4.830702 6.822486 27 C 2.824106 6.474498 8.554485 4.833492 5.585294 28 C 4.872732 8.713923 10.574420 3.508789 7.918001 29 C 4.208614 7.481704 9.577941 3.511396 6.876263 30 C 5.065917 8.549001 10.544603 2.591322 7.946824 31 C 6.460889 9.677976 11.679426 1.162226 9.263450 32 H 3.327502 4.964099 6.078909 10.930898 2.143352 33 H 2.938300 2.724913 4.166426 9.406312 2.157392 34 H 4.033131 3.299797 3.917393 11.065437 2.192924 35 H 2.781684 5.276705 7.148638 9.291623 2.821198 36 H 4.054893 5.497566 6.954002 11.043149 2.762618 37 H 3.255136 6.380667 7.965201 10.132149 3.498290 38 H 3.768589 1.929497 4.057503 9.674580 1.931998 39 H 5.257672 3.566159 4.957495 11.490985 2.703490 40 H 7.575245 6.042994 5.723360 15.039013 4.727938 41 H 7.566269 5.314556 5.836403 13.961739 4.710895 42 H 6.384214 3.225917 2.150315 12.845354 3.996792 43 H 3.356427 7.315087 8.668770 7.745566 5.823341 44 H 7.090831 2.102299 2.147998 11.852389 4.950901 45 H 4.102828 8.278056 9.914051 5.632544 7.118170 46 H 2.440297 5.727296 7.887469 5.655249 4.797819 47 H 5.840381 9.665770 11.451748 3.488295 8.899695 48 H 4.838609 7.615473 9.771210 3.493146 7.201148 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426042 5.897964 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853225 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598408 6.105729 5.422875 22 C 3.911294 4.562968 6.182746 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541850 7.031341 5.322297 3.580265 25 C 5.633433 3.472645 4.210865 6.556345 6.140182 26 C 6.164227 6.683948 8.327727 6.595185 4.727006 27 C 5.209022 5.782301 7.038329 5.364730 4.114000 28 C 7.353669 7.807372 9.428241 7.668038 5.973052 29 C 6.570414 7.048129 8.306555 6.634681 5.499054 30 C 7.533870 7.971819 9.424644 7.690678 6.301444 31 C 8.907997 9.292698 10.722745 8.996091 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105964 35 H 2.161734 4.170158 3.545018 1.090882 2.736348 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770822 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933520 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902540 6.380365 5.604073 43 H 4.946264 5.440428 7.184148 5.796171 3.496988 44 H 6.482182 4.455503 5.010324 7.272176 6.979243 45 H 6.352374 6.866885 8.598702 6.902077 4.858293 46 H 4.551361 5.175771 6.187532 4.603125 3.701593 47 H 8.295140 8.713903 10.414653 8.643546 6.871712 48 H 7.033055 7.476963 8.553840 6.964487 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631429 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718772 4.289150 6.805325 4.477669 4.968741 22 C 6.647586 7.285148 1.372732 7.999155 8.549681 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903130 7.785804 1.469627 9.254273 9.154416 25 C 4.860634 4.329581 7.236783 5.528378 5.054228 26 C 9.117121 9.144844 2.510091 10.482225 10.509844 27 C 8.096667 7.560317 2.478797 9.398650 8.932497 28 C 10.309850 10.136086 3.778534 11.667603 11.514242 29 C 9.415966 8.726882 3.758258 10.700792 10.088630 30 C 10.449943 9.954944 4.270775 11.773049 11.329251 31 C 11.794322 11.171402 5.699850 13.102928 12.535939 32 H 2.737396 3.839851 4.307184 3.962918 4.804894 33 H 4.134195 4.488568 3.601258 5.466090 5.744530 34 H 2.891741 4.130849 4.753269 4.170995 5.125714 35 H 4.567331 3.837769 4.079396 5.587903 4.993005 36 H 3.379389 2.987601 5.339378 4.159430 3.834427 37 H 4.550625 4.618769 4.296381 5.510378 5.565371 38 H 4.019971 2.912290 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642318 4.776940 7.076959 4.328114 5.335281 43 H 7.565513 8.324498 2.218383 8.906208 9.575591 44 H 5.748814 4.880642 7.944470 6.311233 5.510756 45 H 9.243480 9.539272 2.743506 10.610727 10.878085 46 H 7.329170 6.596433 2.663010 8.586578 7.957592 47 H 11.243773 11.168057 4.655574 12.610181 12.544844 48 H 9.753685 8.807069 4.626348 10.983851 10.135802 21 22 23 24 25 21 C 0.000000 22 C 6.858903 0.000000 23 C 5.029450 8.838364 0.000000 24 C 7.792700 2.538749 9.790580 0.000000 25 C 2.086392 7.652496 5.590149 7.922789 0.000000 26 C 8.851475 3.030382 11.093133 1.402083 9.054758 27 C 7.932827 3.772500 9.743931 1.401797 7.706225 28 C 9.882286 4.412785 12.194788 2.423614 9.871157 29 C 9.065791 4.954893 10.976524 2.423714 8.645757 30 C 9.984404 5.218406 12.147794 2.801384 9.689606 31 C 11.207931 6.623962 13.417133 4.230478 10.762062 32 H 4.929251 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810414 6.127884 4.617426 3.868192 34 H 2.646815 4.573971 5.115602 6.012498 4.133025 35 H 6.381465 4.856451 5.739529 4.877829 6.504311 36 H 6.127303 5.779527 4.326225 6.384546 6.556114 37 H 6.989258 4.637764 5.936941 5.353152 7.576929 38 H 3.679767 5.651082 5.130345 5.594549 3.147516 39 H 4.684810 7.266109 3.374203 7.405887 4.285862 40 H 4.982227 8.499907 2.161475 9.969971 6.270092 41 H 5.760720 9.423304 2.143365 9.828750 5.529076 42 H 1.081261 6.923722 5.118588 8.181031 3.146171 43 H 7.594845 1.080574 9.809186 2.948014 8.457029 44 H 3.131719 8.474572 6.179276 8.489511 1.081295 45 H 9.020151 2.735102 11.339437 2.163380 9.450506 46 H 7.311588 4.032209 8.834470 2.144710 6.977950 47 H 10.745448 5.075567 13.187406 3.407526 10.794286 48 H 9.379979 5.896472 11.127646 3.407679 8.730753 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806680 6.132901 8.072653 7.511248 8.386435 33 H 5.708260 4.907773 6.802914 6.144449 6.995948 34 H 7.046345 6.460876 8.261847 7.767149 8.585675 35 H 6.210595 4.666862 7.148840 5.851387 7.000135 36 H 7.675813 6.348599 8.731775 7.586139 8.698039 37 H 6.506454 5.547143 7.602819 6.796268 7.734590 38 H 6.923529 5.234023 7.772248 6.307254 7.508884 39 H 8.794301 7.001028 9.677535 8.075058 9.362678 40 H 11.139095 10.223018 12.373530 11.552603 12.568868 41 H 11.209044 9.477012 12.140738 10.555270 11.848427 42 H 9.171621 8.483558 10.283679 9.673214 10.517198 43 H 2.924594 4.318394 4.259794 5.319259 5.300341 44 H 9.620327 8.122388 10.324558 8.939370 10.016425 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149479 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311717 3.267959 0.000000 34 H 9.946159 2.606810 1.780840 0.000000 35 H 8.241627 3.058889 4.236009 4.729364 0.000000 36 H 9.976012 2.501621 4.708848 4.530437 1.776864 37 H 9.043391 2.479587 4.850441 4.872738 1.774776 38 H 8.674164 4.031669 2.578970 3.457737 3.465978 39 H 10.510400 4.294652 4.522940 4.587784 3.518082 40 H 13.925518 4.492718 6.144089 4.650081 6.463202 41 H 12.992158 5.782403 6.599055 6.127678 5.550943 42 H 11.787529 4.886532 3.596467 2.547342 6.813420 43 H 6.635376 5.148400 4.650943 5.354866 5.913588 44 H 10.991165 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840236 5.913427 7.066159 6.677313 46 H 4.599562 5.560270 4.419293 5.953922 3.807315 47 H 2.671930 8.952783 7.692713 9.102621 8.169164 48 H 2.674016 8.039521 6.635875 8.292890 6.068404 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806463 0.000000 39 H 3.124499 4.674995 2.428616 0.000000 40 H 4.971077 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390813 7.161698 4.508391 5.347540 4.611211 43 H 6.816815 5.600651 6.644495 8.326985 9.338626 44 H 7.239404 8.323883 3.672628 4.672842 7.087209 45 H 7.988915 6.719560 7.451183 9.300767 11.178516 46 H 5.513830 4.932334 4.323103 5.981065 9.463466 47 H 9.719152 8.517692 8.802951 10.735898 13.278239 48 H 7.830186 7.208870 6.394276 8.049128 11.893672 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468447 7.587729 0.000000 44 H 5.796655 4.162824 9.281036 0.000000 45 H 11.648573 9.217334 2.265001 10.098769 0.000000 46 H 8.456097 7.926573 4.785230 7.369507 4.294130 47 H 13.192795 11.099746 4.712143 11.254599 2.455969 48 H 10.498181 10.077509 6.340726 8.904356 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186436215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1373 546. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3079 1981. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000199 -0.000001245 -0.000000876 2 9 0.000000129 -0.000001083 -0.000000376 3 9 -0.000000025 0.000000293 -0.000000165 4 8 -0.000000082 0.000000606 0.000000196 5 7 -0.000000018 -0.000000533 0.000001093 6 7 0.000000072 -0.000000042 -0.000000516 7 7 -0.000000223 0.000000069 0.000001587 8 7 -0.000000198 -0.000000445 0.000001999 9 7 -0.000000117 0.000001344 0.000000120 10 6 0.000000017 -0.000000012 0.000000039 11 6 0.000000120 -0.000000188 -0.000000660 12 6 -0.000000019 -0.000000536 0.000000514 13 6 -0.000000022 0.000000048 -0.000000039 14 6 0.000000101 0.000000403 -0.000001174 15 6 0.000000100 -0.000000426 -0.000000675 16 6 0.000000082 -0.000000493 -0.000000117 17 6 -0.000000086 0.000000677 0.000000062 18 6 0.000000110 -0.000000382 -0.000000555 19 6 0.000000084 -0.000000407 -0.000000233 20 6 -0.000000087 0.000000765 0.000000039 21 6 -0.000000026 -0.000000923 0.000001497 22 6 0.000000205 -0.000001052 -0.000000759 23 6 0.000000015 0.000000232 -0.000000155 24 6 0.000000027 -0.000000033 -0.000000436 25 6 -0.000000267 0.000000004 0.000002067 26 6 0.000000110 -0.000000341 -0.000000511 27 6 -0.000000027 0.000000653 -0.000000200 28 6 0.000000052 0.000000007 -0.000000382 29 6 -0.000000080 0.000000997 -0.000000036 30 6 -0.000000050 0.000000676 -0.000000131 31 6 -0.000000153 0.000001013 0.000000033 32 1 0.000000156 -0.000000606 -0.000000898 33 1 -0.000000025 -0.000000612 0.000000577 34 1 0.000000064 -0.000001094 0.000000339 35 1 0.000000042 0.000000840 -0.000001008 36 1 0.000000077 0.000000578 -0.000001214 37 1 0.000000166 0.000000283 -0.000001683 38 1 -0.000000130 0.000000578 0.000000712 39 1 -0.000000125 0.000001096 0.000000204 40 1 0.000000116 -0.000000838 -0.000000371 41 1 -0.000000133 0.000001251 0.000000142 42 1 -0.000000061 -0.000001371 0.000001401 43 1 0.000000230 -0.000001435 -0.000000774 44 1 -0.000000320 0.000000387 0.000002443 45 1 0.000000157 -0.000000863 -0.000000676 46 1 -0.000000063 0.000000884 -0.000000136 47 1 0.000000062 -0.000000239 -0.000000431 48 1 -0.000000157 0.000001515 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000669 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 0.000000021 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 86 DE= -3.41D-11 DEPred=-2.36D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 -1 0 Eigenvalues --- 0.00135 0.00226 0.00288 0.00318 0.00538 Eigenvalues --- 0.00651 0.00982 0.01259 0.01471 0.01503 Eigenvalues --- 0.01807 0.01896 0.02008 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02183 Eigenvalues --- 0.02195 0.02210 0.02213 0.02237 0.02243 Eigenvalues --- 0.02250 0.02270 0.02280 0.02307 0.02449 Eigenvalues --- 0.02466 0.02519 0.02893 0.03509 0.03919 Eigenvalues --- 0.04859 0.04920 0.05518 0.05561 0.05634 Eigenvalues --- 0.05715 0.05866 0.06101 0.06560 0.06653 Eigenvalues --- 0.07366 0.08162 0.08370 0.09244 0.12953 Eigenvalues --- 0.14255 0.15095 0.15285 0.15970 0.15984 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16057 0.16072 0.16211 0.16835 0.17483 Eigenvalues --- 0.18086 0.18998 0.20207 0.21814 0.22089 Eigenvalues --- 0.22532 0.22729 0.23234 0.23877 0.24056 Eigenvalues --- 0.24562 0.24681 0.24782 0.25005 0.25015 Eigenvalues --- 0.25124 0.25645 0.25851 0.26638 0.27187 Eigenvalues --- 0.27794 0.29144 0.29409 0.31109 0.31397 Eigenvalues --- 0.32278 0.33094 0.33810 0.34444 0.34534 Eigenvalues --- 0.34539 0.34607 0.34788 0.35056 0.35309 Eigenvalues --- 0.35406 0.35420 0.35466 0.35537 0.35560 Eigenvalues --- 0.35598 0.35645 0.35827 0.35947 0.36052 Eigenvalues --- 0.36302 0.40918 0.41814 0.42481 0.42674 Eigenvalues --- 0.43043 0.44179 0.44984 0.45696 0.46409 Eigenvalues --- 0.46731 0.46848 0.47556 0.47661 0.47736 Eigenvalues --- 0.48942 0.49654 0.49793 0.51197 0.52542 Eigenvalues --- 0.53581 0.53906 0.55964 0.57030 0.61088 Eigenvalues --- 0.63623 0.66687 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.72059122D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34695695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 -0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 -0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 -0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 -0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 2.10819 A59 2.25243 -0.00000 0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 -0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 0.00000 0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07336 -0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 -0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A71 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 -0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 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0.00001 0.00001 0.01417 D103 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D104 -3.12822 0.00000 0.00000 0.00001 0.00001 -3.12821 D105 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D106 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D107 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13951 D109 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D111 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D112 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13968 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.717985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722669 2.571861 2 9 0 -3.563211 -1.079027 1.751155 3 9 0 -7.003423 -1.085906 -1.415161 4 8 0 -0.861049 0.261812 -1.267196 5 7 0 -2.107415 2.032403 0.712547 6 7 0 1.542996 -1.031352 0.240432 7 7 0 -1.803208 2.730184 -0.401231 8 7 0 -3.486642 3.731697 0.713662 9 7 0 8.625017 0.979103 -1.666833 10 6 0 -1.548491 -0.219671 -0.143563 11 6 0 -0.888591 -1.574668 0.260131 12 6 0 -1.410698 0.799488 1.010315 13 6 0 -3.027495 -0.455817 -0.472250 14 6 0 -0.801808 -2.523291 -0.936532 15 6 0 0.472855 -1.397997 0.874658 16 6 0 -3.961874 -0.871109 0.476152 17 6 0 -3.506024 -0.266425 -1.770075 18 6 0 2.642429 -0.977845 1.065742 19 6 0 -5.299028 -1.089460 0.191719 20 6 0 -4.839473 -0.473306 -2.106979 21 6 0 -3.113886 2.640297 1.359464 22 6 0 2.393892 -1.320056 2.371696 23 6 0 -5.716083 -0.881637 -1.114389 24 6 0 3.935410 -0.568209 0.499881 25 6 0 -2.659998 3.737379 -0.356179 26 6 0 5.118501 -0.610080 1.251133 27 6 0 3.993885 -0.121211 -0.827450 28 6 0 6.324520 -0.212837 0.699302 29 6 0 5.195568 0.277653 -1.389804 30 6 0 6.370474 0.235319 -0.628196 31 6 0 7.613575 0.645439 -1.201619 32 1 0 -1.537101 -2.017812 1.022850 33 1 0 -0.349853 1.024247 1.148828 34 1 0 -1.820089 0.405599 1.940708 35 1 0 -0.139139 -2.106850 -1.696447 36 1 0 -1.790171 -2.680227 -1.376165 37 1 0 -0.406791 -3.491973 -0.619586 38 1 0 -1.040627 1.219520 -1.328224 39 1 0 -2.795524 0.044816 -2.527638 40 1 0 -5.988120 -1.409994 0.963786 41 1 0 -5.199835 -0.323446 -3.118366 42 1 0 -3.530522 2.262042 2.282752 43 1 0 3.076463 -1.352374 3.208769 44 1 0 -2.679221 4.499902 -1.122592 45 1 0 5.104016 -0.963601 2.277024 46 1 0 3.078088 -0.091448 -1.407337 47 1 0 7.235381 -0.249790 1.287304 48 1 0 5.231967 0.624000 -2.417284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609352 4.267315 6.290231 0.000000 5 N 5.067197 3.588738 6.182385 2.933906 0.000000 6 N 2.560303 5.325214 8.705472 3.118437 4.789048 7 N 5.928322 4.715980 6.529382 2.780363 1.349053 8 N 7.147307 4.921922 6.333162 4.780966 2.188577 9 N 9.349271 12.824642 15.766285 9.521537 11.043369 10 C 3.857284 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102000 6.358983 2.388754 3.834211 12 C 3.665186 2.951436 6.380926 2.403803 1.447121 13 C 5.008016 2.370424 4.134501 2.416697 2.905431 14 C 3.915738 4.115204 6.383979 2.805289 5.017810 15 C 1.748805 4.142441 7.825306 3.020233 4.295546 16 C 5.219492 1.351960 3.588067 3.733348 3.453300 17 C 6.246465 3.614229 3.609614 2.743686 3.661165 18 C 2.536726 6.244197 9.960372 4.387905 5.634479 19 C 6.523758 2.333454 2.342443 4.863129 4.494850 20 C 7.389500 4.108642 2.352991 4.132009 4.657515 21 C 5.947507 3.766787 6.059013 4.199025 1.342021 22 C 1.712040 5.994184 10.134330 5.132103 5.852651 23 C 7.483444 3.589591 1.337698 4.990208 4.985159 24 C 3.977949 7.619445 11.117260 5.178563 6.582108 25 C 7.068153 5.334268 6.576539 4.018175 2.086736 26 C 4.704933 8.708735 12.420813 6.546541 7.712759 27 C 4.969414 8.042159 11.055172 4.889833 6.650978 28 C 6.078748 9.981178 13.522843 7.464905 8.725756 29 C 6.287352 9.403319 12.274987 6.057878 7.799525 30 C 6.764198 10.298880 13.462023 7.259749 8.769362 31 C 8.189404 11.688166 14.720727 8.483556 10.004267 32 H 2.771391 2.348801 6.057477 3.301219 4.101925 33 H 3.280640 3.887445 7.436181 2.584531 2.072618 34 H 3.389972 2.297503 6.352433 3.351280 2.058501 35 H 4.375198 4.966552 6.945491 2.513159 5.177912 36 H 4.787009 3.935435 5.451732 3.087189 5.164518 37 H 3.825620 4.626631 7.066658 3.836229 5.931730 38 H 5.200453 4.596664 6.393550 0.976308 2.442040 39 H 6.453107 4.490037 4.496949 2.319050 3.863003 40 H 6.926578 2.570928 2.606772 5.836015 5.193562 41 H 8.345136 5.192463 2.595223 4.753359 5.457928 42 H 5.849403 3.383254 6.078187 4.871257 2.131552 43 H 2.448005 6.803281 11.093054 6.176072 6.675360 44 H 8.004609 6.337531 7.070048 4.613899 3.127819 45 H 4.437425 8.683932 12.658486 7.045930 7.964192 46 H 4.894123 7.420124 10.130443 3.957428 5.991168 47 H 6.781159 10.840313 14.517091 8.505256 9.634655 48 H 7.110463 9.880858 12.394870 6.211178 8.102220 6 7 8 9 10 6 N 0.000000 7 N 5.075231 0.000000 8 N 6.943187 2.253878 0.000000 9 N 7.604908 10.649691 12.646574 0.000000 10 C 3.219249 2.972023 4.483813 10.356528 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559354 2.423657 3.604913 10.388213 1.545674 13 C 4.661389 3.413872 4.376354 11.801147 1.533380 14 C 3.018151 5.374788 7.004024 10.082914 2.548136 15 C 1.296870 4.883670 6.482075 8.863833 2.551679 16 C 5.512244 4.289400 4.633366 12.901376 2.575429 17 C 5.488156 3.708501 4.706836 12.195252 2.545518 18 C 1.375774 5.972033 7.737523 6.862069 4.427308 19 C 6.842443 5.211720 5.176941 14.199021 3.864644 20 C 6.823318 4.731895 5.241013 13.549750 3.840560 21 C 6.034881 2.196816 1.321802 12.236008 3.590121 22 C 2.312933 6.458267 7.927797 7.773208 4.804139 23 C 7.385944 5.372563 5.440131 14.471859 4.330072 24 C 2.450605 6.680055 8.580312 5.392702 5.532510 25 C 6.384505 1.323087 1.352010 11.690914 4.115690 26 C 3.739415 7.861153 9.653414 4.830702 6.822491 27 C 2.824109 6.474443 8.554427 4.833492 5.585278 28 C 4.872731 8.713926 10.574425 3.508789 7.918003 29 C 4.208616 7.481647 9.577879 3.511396 6.876247 30 C 5.065917 8.548973 10.544571 2.591321 7.946816 31 C 6.460889 9.677944 11.679389 1.162226 9.263442 32 H 3.327503 4.964100 6.078912 10.930899 2.143353 33 H 2.938290 2.724912 4.166426 9.406290 2.157392 34 H 4.033125 3.299797 3.917394 11.065419 2.192923 35 H 2.781685 5.276704 7.148638 9.291632 2.821199 36 H 4.054895 5.497564 6.954003 11.043157 2.762617 37 H 3.255143 6.380666 7.965202 10.132167 3.498290 38 H 3.768582 1.929495 4.057502 9.674561 1.931998 39 H 5.257671 3.566160 4.957496 11.490981 2.703490 40 H 7.575243 6.042999 5.723368 15.039007 4.727938 41 H 7.566268 5.314560 5.836407 13.961737 4.710895 42 H 6.384207 3.225917 2.150315 12.845322 3.996793 43 H 3.356427 7.315092 8.668777 7.745562 5.823345 44 H 7.090819 2.102299 2.147998 11.852343 4.950901 45 H 4.102823 8.278094 9.914097 5.632545 7.118182 46 H 2.440302 5.727208 7.887380 5.655249 4.797791 47 H 5.840379 9.665790 11.451772 3.488294 8.899702 48 H 4.838611 7.615390 9.771118 3.493145 7.201125 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835544 4.483664 17 C 3.561487 3.641034 1.396141 3.619533 4.909842 18 C 3.670600 4.426039 5.897963 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853226 5.820329 20 C 4.735576 4.805624 2.440473 4.677085 6.161660 21 C 4.891462 2.532061 3.598410 6.105730 5.422874 22 C 3.911295 4.562974 6.182748 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184279 6.521188 24 C 4.933703 5.541842 7.031339 5.322300 3.580264 25 C 5.633433 3.472645 4.210869 6.556345 6.140180 26 C 6.164225 6.683960 8.327731 6.595174 4.727005 27 C 5.209025 5.782265 7.038318 5.364752 4.114001 28 C 7.353667 7.807377 9.428243 7.668032 5.973051 29 C 6.570416 7.048094 8.306543 6.634702 5.499055 30 C 7.533870 7.971803 9.424639 7.690685 6.301444 31 C 8.907997 9.292680 10.722739 8.996100 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572796 34 H 2.759254 1.090128 2.832354 4.230106 3.105963 35 H 2.161734 4.170158 3.545020 1.090882 2.736346 36 H 2.170846 4.236473 2.701118 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736255 3.770821 3.740951 39 H 3.745768 3.873549 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634578 6.461601 41 H 5.618418 5.715290 3.426151 5.379810 7.019851 42 H 5.078498 2.872598 3.902541 6.380367 5.604074 43 H 4.946265 5.440434 7.184151 5.796168 3.496988 44 H 6.482181 4.455503 5.010328 7.272175 6.979241 45 H 6.352369 6.866915 8.598710 6.902053 4.858289 46 H 4.551366 5.175713 6.187512 4.603164 3.701596 47 H 8.295137 8.713919 10.414658 8.643533 6.871710 48 H 7.033059 7.476913 8.553823 6.964518 6.129805 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631427 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718776 4.289151 6.805320 4.477673 4.968742 22 C 6.647586 7.285150 1.372732 7.999155 8.549683 23 C 2.367948 2.385952 8.638689 1.386739 1.385789 24 C 7.903127 7.785802 1.469627 9.254270 9.154415 25 C 4.860639 4.329585 7.236776 5.528385 5.054234 26 C 9.117124 9.144847 2.510091 10.482226 10.509847 27 C 8.096656 7.560309 2.478797 9.398640 8.932491 28 C 10.309851 10.136089 3.778534 11.667604 11.514244 29 C 9.415954 8.726874 3.758258 10.700782 10.088624 30 C 10.449937 9.954941 4.270775 11.773044 11.329249 31 C 11.794315 11.171398 5.699849 13.102923 12.535936 32 H 2.737395 3.839850 4.307185 3.962917 4.804892 33 H 4.134194 4.488568 3.601253 5.466090 5.744531 34 H 2.891739 4.130847 4.753266 4.170992 5.125712 35 H 4.567334 3.837773 4.079394 5.587907 4.993009 36 H 3.379391 2.987601 5.339377 4.159433 3.834428 37 H 4.550625 4.618769 4.296383 5.510378 5.565371 38 H 4.019973 2.912292 4.911658 5.076966 4.231236 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865558 8.641962 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642321 4.776940 7.076956 4.328117 5.335281 43 H 7.565514 8.324501 2.218383 8.906209 9.575593 44 H 5.748821 4.880646 7.944462 6.311241 5.510763 45 H 9.243487 9.539279 2.743504 10.610733 10.878090 46 H 7.329152 6.596418 2.663010 8.586564 7.957581 47 H 11.243777 11.168063 4.655573 12.610184 12.544848 48 H 9.753668 8.807056 4.626348 10.983838 10.135792 21 22 23 24 25 21 C 0.000000 22 C 6.858909 0.000000 23 C 5.029453 8.838365 0.000000 24 C 7.792687 2.538748 9.790578 0.000000 25 C 2.086392 7.652500 5.590156 7.922773 0.000000 26 C 8.851490 3.030383 11.093135 1.402083 9.054772 27 C 7.932776 3.772498 9.743924 1.401797 7.706165 28 C 9.882292 4.412785 12.194789 2.423614 9.871161 29 C 9.065737 4.954891 10.976517 2.423714 8.645693 30 C 9.984378 5.218405 12.147791 2.801384 9.689574 31 C 11.207900 6.623960 13.417129 4.230478 10.762025 32 H 4.929254 4.214137 4.829345 5.685352 6.023690 33 H 3.208717 3.810420 6.127884 4.617416 3.868191 34 H 2.646816 4.573977 5.115600 6.012491 4.133025 35 H 6.381466 4.856447 5.739533 4.877830 6.504310 36 H 6.127305 5.779525 4.326227 6.384548 6.556114 37 H 6.989259 4.637760 5.936940 5.353159 7.576929 38 H 3.679765 5.651086 5.130348 5.594541 3.147514 39 H 4.684809 7.266112 3.374203 7.405886 4.285863 40 H 4.982233 8.499907 2.161475 9.969968 6.270100 41 H 5.760721 9.423306 2.143365 9.828750 5.529081 42 H 1.081261 6.923729 5.118590 8.181021 3.146171 43 H 7.594852 1.080574 9.809187 2.948013 8.457034 44 H 3.131719 8.474576 6.179285 8.489494 1.081295 45 H 9.020194 2.735104 11.339441 2.163379 9.450549 46 H 7.311509 4.032206 8.834459 2.144710 6.977857 47 H 10.745470 5.075568 13.187409 3.407526 10.794308 48 H 9.379901 5.896470 11.127636 3.407679 8.730658 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806678 6.132904 8.072652 7.511251 8.386435 33 H 5.708274 4.907730 6.802919 6.144408 6.995929 34 H 7.046357 6.460845 8.261852 7.767117 8.585661 35 H 6.210582 4.666884 7.148831 5.851409 7.000141 36 H 7.675803 6.348618 8.731769 7.586157 8.698045 37 H 6.506439 5.547178 7.602812 6.796303 7.734604 38 H 6.923538 5.233990 7.772252 6.307221 7.508869 39 H 8.794305 7.001020 9.677537 8.075050 9.362676 40 H 11.139096 10.223009 12.373530 11.552593 12.568863 41 H 11.209047 9.477008 12.140740 10.555266 11.848426 42 H 9.171637 8.483511 10.283687 9.673165 10.517175 43 H 2.924596 4.318390 4.259794 5.319255 5.300338 44 H 9.620340 8.122324 10.324561 8.939300 10.016390 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311696 3.267958 0.000000 34 H 9.946143 2.606811 1.780840 0.000000 35 H 8.241634 3.058889 4.236007 4.729364 0.000000 36 H 9.976019 2.501622 4.708846 4.530437 1.776864 37 H 9.043407 2.479586 4.850440 4.872738 1.774776 38 H 8.674146 4.031669 2.578970 3.457736 3.465978 39 H 10.510396 4.294651 4.522941 4.587783 3.518085 40 H 13.925512 4.492716 6.144088 4.650080 6.463205 41 H 12.992157 5.782401 6.599056 6.127676 5.550948 42 H 11.787500 4.886536 3.596467 2.547344 6.813422 43 H 6.635373 5.148400 4.650949 5.354873 5.913584 44 H 10.991123 6.956145 4.760828 5.185097 7.101443 45 H 4.581251 6.840230 5.913463 7.066190 6.677287 46 H 4.599561 5.560275 4.419224 5.953872 3.807359 47 H 2.671930 8.952780 7.692732 9.102637 8.169148 48 H 2.674015 8.039526 6.635817 8.292845 6.068437 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971415 4.806462 0.000000 39 H 3.124497 4.674995 2.428619 0.000000 40 H 4.971080 6.163841 6.053539 4.949664 0.000000 41 H 4.496164 6.265519 4.783760 2.503055 4.297202 42 H 6.390816 7.161701 4.508390 5.347538 4.611215 43 H 6.816813 5.600647 6.644499 8.326988 9.338626 44 H 7.239403 8.323882 3.672626 4.672844 7.087218 45 H 7.988892 6.719524 7.451205 9.300774 11.178521 46 H 5.513864 4.932393 4.323044 5.981050 9.463452 47 H 9.719139 8.517674 8.802963 10.735904 13.278242 48 H 7.830215 7.208921 6.394227 8.049115 11.893659 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468450 7.587738 0.000000 44 H 5.796662 4.162823 9.281041 0.000000 45 H 11.648578 9.217378 2.265009 10.098813 0.000000 46 H 8.456090 7.926500 4.785224 7.369408 4.294129 47 H 13.192799 11.099770 4.712145 11.254621 2.455970 48 H 10.498174 10.077438 6.340720 8.904254 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757829 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188808126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3334 3019. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2888 1267. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000299 -0.000001261 -0.000000816 2 9 0.000000158 -0.000001106 -0.000000231 3 9 -0.000000010 0.000000298 -0.000000176 4 8 -0.000000034 0.000000505 0.000000301 5 7 -0.000000250 -0.000000401 0.000001390 6 7 -0.000000015 -0.000000019 -0.000000608 7 7 -0.000000084 0.000000133 0.000001281 8 7 -0.000000089 -0.000000904 0.000002232 9 7 -0.000000190 0.000001297 0.000000151 10 6 -0.000000103 -0.000000076 -0.000000084 11 6 0.000000068 -0.000000178 -0.000000773 12 6 0.000000061 -0.000000766 0.000000515 13 6 0.000000024 0.000000056 0.000000005 14 6 0.000000064 0.000000461 -0.000001146 15 6 0.000000134 -0.000000431 -0.000000675 16 6 0.000000096 -0.000000418 -0.000000391 17 6 -0.000000023 0.000000676 0.000000154 18 6 0.000000150 -0.000000423 -0.000000524 19 6 0.000000026 -0.000000426 -0.000000271 20 6 -0.000000038 0.000000790 0.000000003 21 6 -0.000000289 -0.000000658 0.000001500 22 6 0.000000072 -0.000001064 -0.000000668 23 6 -0.000000030 0.000000187 0.000000007 24 6 0.000000091 -0.000000019 -0.000000408 25 6 -0.000000258 0.000000132 0.000002046 26 6 0.000000157 -0.000000310 -0.000000483 27 6 0.000000012 0.000000654 -0.000000272 28 6 0.000000030 0.000000098 -0.000000537 29 6 0.000000075 0.000000972 -0.000000027 30 6 -0.000000007 0.000000678 -0.000000136 31 6 -0.000000230 0.000001006 0.000000071 32 1 0.000000184 -0.000000602 -0.000000881 33 1 0.000000048 -0.000000589 0.000000573 34 1 0.000000058 -0.000001048 0.000000352 35 1 0.000000033 0.000000824 -0.000001002 36 1 0.000000098 0.000000568 -0.000001209 37 1 0.000000183 0.000000269 -0.000001691 38 1 -0.000000186 0.000000657 0.000000700 39 1 -0.000000150 0.000001108 0.000000178 40 1 0.000000131 -0.000000833 -0.000000383 41 1 -0.000000135 0.000001260 0.000000117 42 1 0.000000060 -0.000001339 0.000001242 43 1 0.000000222 -0.000001435 -0.000000764 44 1 -0.000000314 0.000000407 0.000002419 45 1 0.000000150 -0.000000819 -0.000000646 46 1 -0.000000102 0.000000843 -0.000000171 47 1 0.000000029 -0.000000214 -0.000000398 48 1 -0.000000174 0.000001460 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000061 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 87 DE= 2.23D-11 DEPred=-6.72D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00204 0.00306 0.00328 0.00536 Eigenvalues --- 0.00641 0.00984 0.01269 0.01443 0.01505 Eigenvalues --- 0.01805 0.01895 0.02016 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02171 0.02176 0.02183 Eigenvalues --- 0.02195 0.02209 0.02213 0.02239 0.02247 Eigenvalues --- 0.02252 0.02271 0.02282 0.02307 0.02449 Eigenvalues --- 0.02466 0.02518 0.02893 0.03527 0.03924 Eigenvalues --- 0.04871 0.04921 0.05531 0.05576 0.05638 Eigenvalues --- 0.05716 0.05853 0.06125 0.06566 0.06655 Eigenvalues --- 0.07316 0.08223 0.08376 0.09251 0.12915 Eigenvalues --- 0.14339 0.14990 0.15190 0.15970 0.15985 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16057 0.16075 0.16211 0.16854 0.17481 Eigenvalues --- 0.18050 0.19028 0.20068 0.21748 0.22085 Eigenvalues --- 0.22532 0.22737 0.23244 0.23864 0.24075 Eigenvalues --- 0.24537 0.24684 0.24782 0.25010 0.25016 Eigenvalues --- 0.25129 0.25660 0.25851 0.26637 0.27312 Eigenvalues --- 0.27736 0.29162 0.29409 0.31060 0.31463 Eigenvalues --- 0.32282 0.33064 0.33848 0.34448 0.34531 Eigenvalues --- 0.34537 0.34616 0.34789 0.35126 0.35301 Eigenvalues --- 0.35404 0.35420 0.35455 0.35537 0.35572 Eigenvalues --- 0.35601 0.35658 0.35828 0.35943 0.36051 Eigenvalues --- 0.36287 0.40943 0.41808 0.42447 0.42505 Eigenvalues --- 0.43029 0.44124 0.45010 0.45707 0.46396 Eigenvalues --- 0.46753 0.46988 0.47605 0.47668 0.47744 Eigenvalues --- 0.48928 0.49776 0.49811 0.51236 0.52715 Eigenvalues --- 0.53561 0.54002 0.55970 0.57032 0.61146 Eigenvalues --- 0.63607 0.66572 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-7.42935151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24188 0.75812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 -0.00000 0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 0.00000 -0.00000 0.00000 -0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 -0.00000 0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 -0.00000 0.00000 -0.00000 2.89037 R20 2.84238 0.00000 0.00000 -0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 -0.00000 0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 -0.00000 0.00000 2.61613 R30 2.62828 -0.00000 -0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 0.00000 0.00000 -0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 -0.00000 -0.00000 0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R39 2.04199 0.00000 -0.00000 0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 0.00000 0.00000 -0.00000 0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 -0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 0.00000 -0.00000 0.00000 -0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 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1.92836 A55 2.14378 -0.00000 -0.00000 -0.00000 -0.00000 2.14378 A56 2.21103 0.00000 0.00000 -0.00000 0.00000 2.21103 A57 1.92256 0.00000 0.00000 -0.00000 0.00000 1.92256 A58 2.10819 -0.00000 -0.00000 0.00000 -0.00000 2.10819 A59 2.25243 0.00000 0.00000 0.00000 0.00000 2.25243 A60 2.06952 0.00000 0.00000 -0.00000 0.00000 2.06952 A61 2.08599 -0.00000 -0.00000 -0.00000 -0.00000 2.08599 A62 2.12767 -0.00000 -0.00000 0.00000 -0.00000 2.12767 A63 2.12675 0.00000 0.00000 0.00000 0.00000 2.12675 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 -0.00000 -0.00000 -0.00000 -0.00000 2.07336 A66 2.00389 -0.00000 -0.00000 0.00000 -0.00000 2.00389 A67 2.12258 0.00000 0.00000 -0.00000 0.00000 2.12258 A68 2.15671 0.00000 -0.00000 0.00000 -0.00000 2.15671 A69 2.10936 -0.00000 0.00000 -0.00000 0.00000 2.10936 A70 2.10017 0.00000 0.00000 -0.00000 0.00000 2.10018 A71 2.07362 0.00000 -0.00000 0.00000 -0.00000 2.07362 A72 2.10870 -0.00000 0.00000 -0.00000 0.00000 2.10870 A73 2.07132 0.00000 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0.00223 -0.00000 -0.00000 -0.00000 -0.00000 0.00223 D80 -3.13916 -0.00000 0.00000 -0.00000 0.00000 -3.13916 D81 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D82 -3.14119 -0.00000 -0.00000 0.00000 -0.00000 -3.14119 D83 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00866 0.00000 0.00000 0.00000 0.00000 -0.00866 D85 0.00218 0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13444 0.00000 -0.00000 0.00000 -0.00000 -3.13445 D87 3.13821 0.00000 0.00000 -0.00000 0.00000 3.13821 D88 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D89 -3.03698 -0.00000 -0.00003 -0.00000 -0.00003 -3.03702 D90 0.10540 -0.00000 -0.00003 -0.00000 -0.00003 0.10537 D91 0.11039 -0.00000 -0.00003 -0.00000 -0.00003 0.11035 D92 -3.03041 -0.00000 -0.00003 -0.00000 -0.00003 -3.03045 D93 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 D96 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D99 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13586 -0.00000 -0.00000 0.00000 -0.00000 -3.13586 D102 0.01417 -0.00000 -0.00000 -0.00000 -0.00000 0.01416 D103 0.00494 0.00000 -0.00000 0.00000 -0.00000 0.00494 D104 -3.12821 -0.00000 -0.00000 -0.00000 -0.00000 -3.12822 D105 3.13674 0.00000 0.00000 -0.00000 0.00000 3.13674 D106 -0.00285 -0.00000 0.00000 -0.00000 0.00000 -0.00285 D107 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D108 3.13951 -0.00000 0.00000 -0.00000 0.00000 3.13952 D109 -0.00244 -0.00000 0.00000 -0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D111 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D112 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D113 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D114 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D118 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 -0.00000 0.00000 -0.00327 D121 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.754094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722662 2.571858 2 9 0 -3.563212 -1.079035 1.751150 3 9 0 -7.003420 -1.085905 -1.415170 4 8 0 -0.861049 0.261824 -1.267191 5 7 0 -2.107422 2.032401 0.712560 6 7 0 1.542998 -1.031351 0.240429 7 7 0 -1.803218 2.730189 -0.401215 8 7 0 -3.486655 3.731690 0.713682 9 7 0 8.625026 0.979078 -1.666841 10 6 0 -1.548491 -0.219667 -0.143562 11 6 0 -0.888589 -1.574664 0.260126 12 6 0 -1.410701 0.799487 1.010322 13 6 0 -3.027495 -0.455813 -0.472251 14 6 0 -0.801805 -2.523282 -0.936541 15 6 0 0.472857 -1.397994 0.874655 16 6 0 -3.961874 -0.871112 0.476147 17 6 0 -3.506022 -0.266416 -1.770076 18 6 0 2.642430 -0.977842 1.065741 19 6 0 -5.299027 -1.089463 0.191712 20 6 0 -4.839471 -0.473298 -2.106982 21 6 0 -3.113895 2.640289 1.359479 22 6 0 2.393891 -1.320049 2.371694 23 6 0 -5.716081 -0.881635 -1.114396 24 6 0 3.935413 -0.568209 0.499879 25 6 0 -2.660011 3.737380 -0.356159 26 6 0 5.118497 -0.610042 1.251144 27 6 0 3.993896 -0.121253 -0.827466 28 6 0 6.324517 -0.212805 0.699311 29 6 0 5.195580 0.277605 -1.389821 30 6 0 6.370480 0.235307 -0.628201 31 6 0 7.613582 0.645421 -1.201626 32 1 0 -1.537099 -2.017813 1.022844 33 1 0 -0.349857 1.024248 1.148836 34 1 0 -1.820091 0.405592 1.940713 35 1 0 -0.139138 -2.106836 -1.696455 36 1 0 -1.790167 -2.680219 -1.376174 37 1 0 -0.406785 -3.491964 -0.619600 38 1 0 -1.040631 1.219531 -1.328215 39 1 0 -2.795522 0.044829 -2.527637 40 1 0 -5.988119 -1.410003 0.963776 41 1 0 -5.199831 -0.323433 -3.118369 42 1 0 -3.530530 2.262027 2.282766 43 1 0 3.076461 -1.352368 3.208769 44 1 0 -2.679237 4.499907 -1.122567 45 1 0 5.104005 -0.963526 2.277047 46 1 0 3.078104 -0.091518 -1.407362 47 1 0 7.235372 -0.249729 1.287324 48 1 0 5.231986 0.623919 -2.417313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609347 4.267314 6.290231 0.000000 5 N 5.067188 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325216 8.705472 3.118439 4.789055 7 N 5.928314 4.715977 6.529378 2.780364 1.349053 8 N 7.147297 4.921918 6.333156 4.780967 2.188577 9 N 9.349272 12.824649 15.766287 9.521543 11.043390 10 C 3.857280 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665178 2.951436 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915741 4.115204 6.383977 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020232 4.295547 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246462 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960373 4.387904 5.634482 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947497 3.766784 6.059010 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132099 5.852646 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619448 11.117261 5.178565 6.582116 25 C 7.068145 5.334264 6.576533 4.018176 2.086736 26 C 4.704933 8.708733 12.420811 6.546535 7.712748 27 C 4.969414 8.042169 11.055176 4.889846 6.651014 28 C 6.078748 9.981178 13.522842 7.464902 8.725751 29 C 6.287353 9.403330 12.274991 6.057891 7.799561 30 C 6.764199 10.298885 13.462025 7.259753 8.769379 31 C 8.189405 11.688172 14.720729 8.483561 10.004286 32 H 2.771392 2.348802 6.057478 3.301219 4.101924 33 H 3.280632 3.887445 7.436180 2.584530 2.072618 34 H 3.389963 2.297504 6.352434 3.351280 2.058501 35 H 4.375202 4.966551 6.945487 2.513159 5.177912 36 H 4.787011 3.935433 5.451730 3.087192 5.164518 37 H 3.825627 4.626631 7.066658 3.836229 5.931731 38 H 5.200448 4.596663 6.393548 0.976308 2.442041 39 H 6.453105 4.490037 4.496949 2.319051 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193560 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849392 3.383250 6.078186 4.871257 2.131552 43 H 2.448005 6.803280 11.093053 6.176068 6.675355 44 H 8.004602 6.337527 7.070040 4.613900 3.127819 45 H 4.437426 8.683926 12.658483 7.045919 7.964162 46 H 4.894125 7.420140 10.130450 3.957452 5.991225 47 H 6.781159 10.840309 14.517089 8.505249 9.634639 48 H 7.110465 9.880872 12.394876 6.211196 8.102273 6 7 8 9 10 6 N 0.000000 7 N 5.075239 0.000000 8 N 6.943194 2.253878 0.000000 9 N 7.604908 10.649716 12.646603 0.000000 10 C 3.219252 2.972023 4.483812 10.356535 0.000000 11 C 2.491624 4.450357 5.925628 10.037114 1.560273 12 C 3.559359 2.423658 3.604913 10.388227 1.545674 13 C 4.661390 3.413870 4.376351 11.801152 1.533380 14 C 3.018148 5.374789 7.004023 10.082907 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512246 4.289397 4.633362 12.901381 2.575429 17 C 5.488157 3.708499 4.706834 12.195255 2.545518 18 C 1.375774 5.972038 7.737527 6.862069 4.427308 19 C 6.842445 5.211716 5.176936 14.199025 3.864644 20 C 6.823318 4.731892 5.241010 13.549752 3.840560 21 C 6.034887 2.196816 1.321802 12.236032 3.590121 22 C 2.312933 6.458264 7.927793 7.773210 4.804137 23 C 7.385945 5.372559 5.440126 14.471862 4.330072 24 C 2.450605 6.680066 8.580323 5.392703 5.532513 25 C 6.384513 1.323087 1.352011 11.690944 4.115689 26 C 3.739417 7.861143 9.653401 4.830702 6.822487 27 C 2.824107 6.474484 8.554470 4.833492 5.585290 28 C 4.872732 8.713923 10.574420 3.508789 7.918001 29 C 4.208615 7.481690 9.577925 3.511396 6.876259 30 C 5.065917 8.548993 10.544594 2.591321 7.946822 31 C 6.460888 9.677967 11.679415 1.162226 9.263448 32 H 3.327503 4.964100 6.078909 10.930898 2.143352 33 H 2.938297 2.724913 4.166426 9.406306 2.157392 34 H 4.033130 3.299797 3.917393 11.065432 2.192924 35 H 2.781684 5.276705 7.148638 9.291626 2.821198 36 H 4.054894 5.497565 6.954002 11.043151 2.762617 37 H 3.255137 6.380666 7.965201 10.132153 3.498290 38 H 3.768587 1.929496 4.057503 9.674575 1.931998 39 H 5.257672 3.566159 4.957495 11.490984 2.703490 40 H 7.575245 6.042995 5.723362 15.039011 4.727938 41 H 7.566269 5.314557 5.836404 13.961738 4.710895 42 H 6.384212 3.225917 2.150315 12.845345 3.996793 43 H 3.356427 7.315089 8.668772 7.745565 5.823342 44 H 7.090828 2.102299 2.147998 11.852376 4.950901 45 H 4.102827 8.278064 9.914062 5.632544 7.118173 46 H 2.440298 5.727274 7.887447 5.655249 4.797812 47 H 5.840381 9.665774 11.451753 3.488294 8.899696 48 H 4.838609 7.615452 9.771186 3.493145 7.201142 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853225 5.820330 20 C 4.735576 4.805624 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422875 22 C 3.911294 4.562970 6.182747 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541848 7.031341 5.322298 3.580265 25 C 5.633433 3.472645 4.210866 6.556345 6.140182 26 C 6.164227 6.683950 8.327728 6.595183 4.727006 27 C 5.209023 5.782292 7.038326 5.364736 4.114000 28 C 7.353669 7.807373 9.428241 7.668037 5.973052 29 C 6.570414 7.048120 8.306551 6.634686 5.499054 30 C 7.533870 7.971815 9.424643 7.690680 6.301444 31 C 8.907997 9.292693 10.722743 8.996093 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105964 35 H 2.161734 4.170158 3.545018 1.090882 2.736347 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379809 7.019851 42 H 5.078497 2.872597 3.902540 6.380366 5.604073 43 H 4.946264 5.440430 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352373 6.866892 8.598704 6.902071 4.858292 46 H 4.551362 5.175757 6.187527 4.603135 3.701594 47 H 8.295139 8.713907 10.414654 8.643543 6.871712 48 H 7.033056 7.476951 8.553836 6.964495 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289150 6.805324 4.477670 4.968741 22 C 6.647586 7.285148 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785803 1.469627 9.254272 9.154415 25 C 4.860635 4.329582 7.236781 5.528380 5.054230 26 C 9.117122 9.144844 2.510091 10.482225 10.509845 27 C 8.096664 7.560315 2.478797 9.398647 8.932495 28 C 10.309850 10.136087 3.778534 11.667603 11.514242 29 C 9.415963 8.726880 3.758258 10.700789 10.088629 30 C 10.449941 9.954943 4.270775 11.773048 11.329250 31 C 11.794320 11.171401 5.699850 13.102926 12.535938 32 H 2.737396 3.839850 4.307185 3.962918 4.804893 33 H 4.134195 4.488568 3.601257 5.466090 5.744530 34 H 2.891740 4.130849 4.753268 4.170994 5.125714 35 H 4.567332 3.837770 4.079396 5.587904 4.993006 36 H 3.379389 2.987601 5.339378 4.159431 3.834427 37 H 4.550625 4.618769 4.296382 5.510378 5.565371 38 H 4.019972 2.912290 4.911660 5.076965 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642319 4.776940 7.076958 4.328115 5.335281 43 H 7.565513 8.324498 2.218383 8.906208 9.575592 44 H 5.748816 4.880643 7.944467 6.311235 5.510758 45 H 9.243481 9.539274 2.743505 10.610728 10.878086 46 H 7.329166 6.596429 2.663010 8.586574 7.957589 47 H 11.243774 11.168059 4.655574 12.610181 12.544845 48 H 9.753680 8.807065 4.626348 10.983848 10.135800 21 22 23 24 25 21 C 0.000000 22 C 6.858904 0.000000 23 C 5.029450 8.838364 0.000000 24 C 7.792696 2.538749 9.790579 0.000000 25 C 2.086392 7.652497 5.590151 7.922785 0.000000 26 C 8.851478 3.030383 11.093134 1.402083 9.054761 27 C 7.932814 3.772499 9.743929 1.401797 7.706210 28 C 9.882287 4.412785 12.194788 2.423614 9.871157 29 C 9.065777 4.954892 10.976522 2.423714 8.645740 30 C 9.984396 5.218406 12.147793 2.801384 9.689597 31 C 11.207922 6.623961 13.417132 4.230478 10.762052 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810416 6.127884 4.617423 3.868192 34 H 2.646815 4.573973 5.115602 6.012496 4.133025 35 H 6.381465 4.856450 5.739530 4.877829 6.504311 36 H 6.127304 5.779526 4.326225 6.384546 6.556114 37 H 6.989258 4.637763 5.936941 5.353154 7.576929 38 H 3.679766 5.651083 5.130346 5.594546 3.147516 39 H 4.684809 7.266110 3.374203 7.405887 4.285862 40 H 4.982229 8.499907 2.161475 9.969970 6.270094 41 H 5.760720 9.423304 2.143365 9.828750 5.529077 42 H 1.081261 6.923724 5.118589 8.181028 3.146171 43 H 7.594846 1.080574 9.809186 2.948014 8.457030 44 H 3.131719 8.474573 6.179278 8.489506 1.081295 45 H 9.020161 2.735102 11.339438 2.163379 9.450516 46 H 7.311568 4.032209 8.834467 2.144710 6.977927 47 H 10.745452 5.075567 13.187407 3.407526 10.794290 48 H 9.379959 5.896472 11.127643 3.407679 8.730728 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806680 6.132902 8.072653 7.511249 8.386435 33 H 5.708263 4.907762 6.802914 6.144439 6.995942 34 H 7.046347 6.460868 8.261848 7.767140 8.585671 35 H 6.210592 4.666867 7.148838 5.851393 7.000137 36 H 7.675811 6.348604 8.731774 7.586144 8.698041 37 H 6.506450 5.547152 7.602818 6.796277 7.734593 38 H 6.923531 5.234015 7.772249 6.307245 7.508879 39 H 8.794302 7.001026 9.677535 8.075056 9.362677 40 H 11.139095 10.223016 12.373530 11.552600 12.568866 41 H 11.209045 9.477011 12.140738 10.555269 11.848427 42 H 9.171624 8.483546 10.283680 9.673202 10.517191 43 H 2.924594 4.318393 4.259794 5.319258 5.300340 44 H 9.620329 8.122371 10.324557 8.939351 10.016416 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311711 3.267958 0.000000 34 H 9.946155 2.606811 1.780840 0.000000 35 H 8.241629 3.058889 4.236008 4.729364 0.000000 36 H 9.976014 2.501622 4.708847 4.530437 1.776864 37 H 9.043395 2.479587 4.850441 4.872739 1.774776 38 H 8.674159 4.031669 2.578970 3.457737 3.465978 39 H 10.510398 4.294652 4.522940 4.587784 3.518083 40 H 13.925517 4.492717 6.144089 4.650081 6.463202 41 H 12.992157 5.782402 6.599055 6.127678 5.550944 42 H 11.787521 4.886533 3.596467 2.547343 6.813421 43 H 6.635375 5.148400 4.650944 5.354868 5.913587 44 H 10.991153 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840234 5.913435 7.066166 6.677307 46 H 4.599561 5.560271 4.419276 5.953909 3.807326 47 H 2.671930 8.952782 7.692717 9.102624 8.169160 48 H 2.674015 8.039522 6.635860 8.292878 6.068412 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971078 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390814 7.161699 4.508390 5.347539 4.611213 43 H 6.816815 5.600650 6.644496 8.326986 9.338626 44 H 7.239404 8.323882 3.672627 4.672843 7.087211 45 H 7.988909 6.719551 7.451188 9.300769 11.178517 46 H 5.513839 4.932348 4.323088 5.981061 9.463462 47 H 9.719149 8.517688 8.802954 10.735899 13.278239 48 H 7.830193 7.208883 6.394263 8.049124 11.893669 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468448 7.587731 0.000000 44 H 5.796657 4.162823 9.281037 0.000000 45 H 11.648574 9.217344 2.265003 10.098779 0.000000 46 H 8.456095 7.926555 4.785228 7.369482 4.294129 47 H 13.192795 11.099751 4.712144 11.254603 2.455969 48 H 10.498179 10.077491 6.340724 8.904330 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187287089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3642 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 817 239. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000203 -0.000001256 -0.000000854 2 9 0.000000143 -0.000001090 -0.000000320 3 9 0.000000012 0.000000299 -0.000000157 4 8 -0.000000093 0.000000597 0.000000222 5 7 -0.000000002 -0.000000447 0.000001018 6 7 0.000000049 -0.000000046 -0.000000518 7 7 -0.000000273 0.000000082 0.000001618 8 7 -0.000000253 -0.000000440 0.000002047 9 7 -0.000000123 0.000001334 0.000000120 10 6 0.000000031 0.000000002 0.000000021 11 6 0.000000128 -0.000000194 -0.000000691 12 6 -0.000000020 -0.000000549 0.000000536 13 6 0.000000029 0.000000051 -0.000000043 14 6 0.000000102 0.000000420 -0.000001179 15 6 0.000000120 -0.000000412 -0.000000689 16 6 0.000000059 -0.000000487 -0.000000160 17 6 -0.000000100 0.000000681 0.000000037 18 6 0.000000133 -0.000000379 -0.000000574 19 6 0.000000039 -0.000000411 -0.000000270 20 6 -0.000000082 0.000000764 0.000000052 21 6 -0.000000048 -0.000000977 0.000001561 22 6 0.000000191 -0.000001050 -0.000000748 23 6 -0.000000010 0.000000222 -0.000000133 24 6 0.000000026 -0.000000030 -0.000000437 25 6 -0.000000142 -0.000000067 0.000002003 26 6 0.000000076 -0.000000342 -0.000000501 27 6 -0.000000032 0.000000638 -0.000000191 28 6 0.000000055 0.000000016 -0.000000383 29 6 -0.000000087 0.000000994 -0.000000047 30 6 -0.000000025 0.000000689 -0.000000150 31 6 -0.000000153 0.000001019 0.000000036 32 1 0.000000153 -0.000000610 -0.000000888 33 1 -0.000000034 -0.000000615 0.000000575 34 1 0.000000065 -0.000001087 0.000000340 35 1 0.000000032 0.000000833 -0.000000998 36 1 0.000000080 0.000000577 -0.000001212 37 1 0.000000168 0.000000280 -0.000001683 38 1 -0.000000134 0.000000575 0.000000707 39 1 -0.000000127 0.000001094 0.000000209 40 1 0.000000124 -0.000000836 -0.000000370 41 1 -0.000000128 0.000001252 0.000000143 42 1 -0.000000057 -0.000001363 0.000001396 43 1 0.000000228 -0.000001438 -0.000000770 44 1 -0.000000333 0.000000414 0.000002432 45 1 0.000000162 -0.000000864 -0.000000676 46 1 -0.000000060 0.000000886 -0.000000136 47 1 0.000000068 -0.000000245 -0.000000419 48 1 -0.000000161 0.000001516 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000020 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 88 DE= -2.46D-11 DEPred=-2.75D-11 R= 8.92D-01 Trust test= 8.92D-01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00137 0.00220 0.00286 0.00318 0.00537 Eigenvalues --- 0.00651 0.00981 0.01260 0.01470 0.01504 Eigenvalues --- 0.01806 0.01896 0.02006 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02183 Eigenvalues --- 0.02195 0.02210 0.02213 0.02237 0.02244 Eigenvalues --- 0.02250 0.02270 0.02280 0.02306 0.02449 Eigenvalues --- 0.02467 0.02519 0.02892 0.03513 0.03920 Eigenvalues --- 0.04858 0.04921 0.05519 0.05561 0.05633 Eigenvalues --- 0.05715 0.05867 0.06098 0.06561 0.06656 Eigenvalues --- 0.07369 0.08146 0.08370 0.09245 0.12951 Eigenvalues --- 0.14252 0.15092 0.15286 0.15971 0.15982 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16016 Eigenvalues --- 0.16058 0.16073 0.16209 0.16825 0.17487 Eigenvalues --- 0.18085 0.18975 0.20222 0.21815 0.22088 Eigenvalues --- 0.22533 0.22728 0.23237 0.23873 0.24052 Eigenvalues --- 0.24570 0.24683 0.24770 0.25004 0.25026 Eigenvalues --- 0.25123 0.25645 0.25851 0.26638 0.27183 Eigenvalues --- 0.27798 0.29155 0.29411 0.31126 0.31374 Eigenvalues --- 0.32291 0.33093 0.33800 0.34443 0.34536 Eigenvalues --- 0.34540 0.34612 0.34789 0.35048 0.35310 Eigenvalues --- 0.35405 0.35421 0.35467 0.35537 0.35558 Eigenvalues --- 0.35601 0.35644 0.35834 0.35949 0.36055 Eigenvalues --- 0.36317 0.40923 0.41828 0.42482 0.42661 Eigenvalues --- 0.43057 0.44165 0.44977 0.45701 0.46368 Eigenvalues --- 0.46713 0.46844 0.47532 0.47664 0.47735 Eigenvalues --- 0.48944 0.49637 0.49797 0.51210 0.52511 Eigenvalues --- 0.53574 0.53884 0.55967 0.57054 0.61109 Eigenvalues --- 0.63600 0.66748 1.26446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.83166084D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79132 0.20868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 -0.00000 0.00000 3.23529 R3 2.55483 0.00000 -0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 -0.00000 -0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 -0.00000 0.00000 -0.00000 2.73466 R9 2.53605 0.00000 -0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 -0.00000 0.00000 0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 -0.00000 0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 0.00000 0.00000 2.92090 R18 2.89767 0.00000 0.00000 -0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 -0.00000 0.00000 2.89037 R20 2.84238 -0.00000 -0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 0.00000 -0.00000 0.00000 0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 -0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 -0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 -0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 -0.00000 -0.00000 0.00000 0.00000 2.59409 R33 2.77719 -0.00000 -0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 -0.00000 -0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 -0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 -0.00000 0.00000 0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 -0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 -0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 -0.00000 -0.00000 0.00000 -0.00000 2.09669 A4 1.91007 0.00000 -0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 -0.00000 0.00000 -0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 -0.00000 -0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 -0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 -0.00000 0.00000 -0.00000 0.00000 1.90502 A11 1.93255 0.00000 -0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 -0.00000 0.00000 0.00000 1.91959 A13 1.90674 -0.00000 -0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 -0.00000 0.00000 0.00000 1.92575 A15 1.93926 -0.00000 -0.00000 -0.00000 -0.00000 1.93926 A16 1.96766 0.00000 0.00000 -0.00000 -0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 -0.00000 -0.00000 0.00000 -0.00000 1.91893 A19 1.90458 0.00000 -0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 0.00000 -0.00000 -0.00000 1.94468 A22 1.89453 0.00000 -0.00000 0.00000 0.00000 1.89453 A23 1.87827 0.00000 0.00000 -0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94487 0.00000 -0.00000 0.00000 0.00000 1.94487 A26 1.90771 -0.00000 -0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 0.00000 -0.00000 0.00000 -0.00000 2.10478 A29 2.02963 -0.00000 0.00000 -0.00000 -0.00000 2.02963 A30 1.92060 0.00000 -0.00000 0.00000 -0.00000 1.92060 A31 1.93095 0.00000 -0.00000 0.00000 0.00000 1.93095 A32 1.92120 0.00000 -0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 0.00000 -0.00000 0.00000 1.90066 A34 1.89733 -0.00000 0.00000 -0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A36 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D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D118 -3.14094 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D119 3.13668 -0.00000 -0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 -0.00000 0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.589691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722663 2.571859 2 9 0 -3.563212 -1.079033 1.751151 3 9 0 -7.003420 -1.085905 -1.415170 4 8 0 -0.861048 0.261822 -1.267192 5 7 0 -2.107421 2.032402 0.712558 6 7 0 1.542998 -1.031351 0.240430 7 7 0 -1.803216 2.730188 -0.401218 8 7 0 -3.486654 3.731691 0.713678 9 7 0 8.625024 0.979082 -1.666840 10 6 0 -1.548491 -0.219668 -0.143561 11 6 0 -0.888589 -1.574665 0.260128 12 6 0 -1.410701 0.799487 1.010321 13 6 0 -3.027495 -0.455814 -0.472251 14 6 0 -0.801806 -2.523283 -0.936539 15 6 0 0.472857 -1.397994 0.874656 16 6 0 -3.961874 -0.871111 0.476148 17 6 0 -3.506022 -0.266418 -1.770076 18 6 0 2.642430 -0.977842 1.065741 19 6 0 -5.299027 -1.089463 0.191713 20 6 0 -4.839471 -0.473300 -2.106982 21 6 0 -3.113894 2.640290 1.359476 22 6 0 2.393892 -1.320050 2.371695 23 6 0 -5.716081 -0.881636 -1.114395 24 6 0 3.935412 -0.568209 0.499880 25 6 0 -2.660010 3.737380 -0.356162 26 6 0 5.118498 -0.610050 1.251142 27 6 0 3.993894 -0.121245 -0.827463 28 6 0 6.324518 -0.212812 0.699308 29 6 0 5.195578 0.277614 -1.389818 30 6 0 6.370479 0.235308 -0.628201 31 6 0 7.613581 0.645423 -1.201625 32 1 0 -1.537099 -2.017813 1.022845 33 1 0 -0.349857 1.024248 1.148835 34 1 0 -1.820091 0.405594 1.940712 35 1 0 -0.139139 -2.106838 -1.696453 36 1 0 -1.790168 -2.680220 -1.376171 37 1 0 -0.406785 -3.491965 -0.619597 38 1 0 -1.040630 1.219529 -1.328216 39 1 0 -2.795522 0.044827 -2.527637 40 1 0 -5.988119 -1.410001 0.963777 41 1 0 -5.199831 -0.323435 -3.118369 42 1 0 -3.530530 2.262030 2.282763 43 1 0 3.076462 -1.352368 3.208769 44 1 0 -2.679235 4.499906 -1.122572 45 1 0 5.104008 -0.963542 2.277042 46 1 0 3.078101 -0.091503 -1.407357 47 1 0 7.235374 -0.249743 1.287319 48 1 0 5.231982 0.623935 -2.417307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609348 4.267314 6.290231 0.000000 5 N 5.067190 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325216 8.705472 3.118438 4.789054 7 N 5.928316 4.715977 6.529379 2.780364 1.349053 8 N 7.147299 4.921918 6.333157 4.780967 2.188577 9 N 9.349272 12.824648 15.766286 9.521541 11.043387 10 C 3.857280 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665179 2.951436 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915741 4.115203 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246463 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244199 9.960373 4.387904 5.634482 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947499 3.766784 6.059010 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132100 5.852647 23 C 7.483444 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619448 11.117261 5.178564 6.582115 25 C 7.068146 5.334264 6.576533 4.018176 2.086736 26 C 4.704933 8.708734 12.420811 6.546536 7.712751 27 C 4.969414 8.042168 11.055175 4.889843 6.651008 28 C 6.078748 9.981178 13.522842 7.464902 8.725753 29 C 6.287353 9.403328 12.274990 6.057888 7.799555 30 C 6.764199 10.298884 13.462024 7.259751 8.769376 31 C 8.189405 11.688171 14.720728 8.483560 10.004283 32 H 2.771392 2.348802 6.057478 3.301219 4.101924 33 H 3.280633 3.887445 7.436180 2.584530 2.072618 34 H 3.389965 2.297504 6.352434 3.351280 2.058501 35 H 4.375202 4.966551 6.945487 2.513159 5.177912 36 H 4.787011 3.935433 5.451730 3.087192 5.164518 37 H 3.825626 4.626631 7.066658 3.836229 5.931731 38 H 5.200448 4.596663 6.393548 0.976308 2.442041 39 H 6.453105 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193560 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849395 3.383250 6.078186 4.871257 2.131552 43 H 2.448005 6.803281 11.093053 6.176068 6.675356 44 H 8.004603 6.337528 7.070041 4.613900 3.127819 45 H 4.437426 8.683928 12.658484 7.045921 7.964169 46 H 4.894124 7.420137 10.130448 3.957446 5.991214 47 H 6.781159 10.840311 14.517089 8.505250 9.634644 48 H 7.110464 9.880869 12.394874 6.211192 8.102263 6 7 8 9 10 6 N 0.000000 7 N 5.075238 0.000000 8 N 6.943193 2.253878 0.000000 9 N 7.604908 10.649712 12.646599 0.000000 10 C 3.219252 2.972023 4.483812 10.356533 0.000000 11 C 2.491624 4.450357 5.925627 10.037114 1.560273 12 C 3.559359 2.423658 3.604913 10.388225 1.545674 13 C 4.661390 3.413870 4.376351 11.801151 1.533380 14 C 3.018149 5.374789 7.004023 10.082907 2.548136 15 C 1.296870 4.883672 6.482076 8.863832 2.551679 16 C 5.512245 4.289397 4.633362 12.901380 2.575429 17 C 5.488156 3.708499 4.706834 12.195253 2.545518 18 C 1.375774 5.972037 7.737527 6.862069 4.427308 19 C 6.842445 5.211717 5.176936 14.199024 3.864644 20 C 6.823318 4.731892 5.241010 13.549751 3.840560 21 C 6.034887 2.196816 1.321802 12.236029 3.590121 22 C 2.312933 6.458265 7.927794 7.773209 4.804137 23 C 7.385945 5.372560 5.440126 14.471860 4.330072 24 C 2.450605 6.680064 8.580322 5.392702 5.532512 25 C 6.384512 1.323087 1.352011 11.690940 4.115689 26 C 3.739417 7.861146 9.653405 4.830702 6.822488 27 C 2.824107 6.474476 8.554463 4.833491 5.585288 28 C 4.872732 8.713924 10.574423 3.508789 7.918002 29 C 4.208615 7.481682 9.577917 3.511396 6.876257 30 C 5.065917 8.548990 10.544591 2.591321 7.946821 31 C 6.460888 9.677963 11.679412 1.162226 9.263447 32 H 3.327503 4.964100 6.078910 10.930898 2.143352 33 H 2.938296 2.724913 4.166426 9.406304 2.157392 34 H 4.033129 3.299797 3.917393 11.065430 2.192924 35 H 2.781685 5.276704 7.148637 9.291627 2.821198 36 H 4.054894 5.497565 6.954002 11.043152 2.762618 37 H 3.255138 6.380666 7.965201 10.132155 3.498290 38 H 3.768586 1.929496 4.057502 9.674572 1.931998 39 H 5.257671 3.566159 4.957495 11.490982 2.703490 40 H 7.575245 6.042995 5.723362 15.039010 4.727938 41 H 7.566268 5.314557 5.836404 13.961737 4.710895 42 H 6.384212 3.225917 2.150316 12.845342 3.996793 43 H 3.356427 7.315089 8.668773 7.745564 5.823343 44 H 7.090827 2.102299 2.147998 11.852371 4.950901 45 H 4.102826 8.278071 9.914070 5.632544 7.118175 46 H 2.440299 5.727261 7.887434 5.655249 4.797808 47 H 5.840380 9.665778 11.451759 3.488294 8.899697 48 H 4.838610 7.615440 9.771174 3.493145 7.201138 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853225 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422875 22 C 3.911294 4.562971 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541847 7.031340 5.322298 3.580265 25 C 5.633433 3.472645 4.210866 6.556345 6.140181 26 C 6.164226 6.683953 8.327729 6.595181 4.727006 27 C 5.209023 5.782287 7.038324 5.364739 4.114000 28 C 7.353668 7.807374 9.428242 7.668035 5.973051 29 C 6.570414 7.048116 8.306549 6.634689 5.499054 30 C 7.533870 7.971813 9.424642 7.690680 6.301444 31 C 8.907997 9.292691 10.722742 8.996094 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832355 4.230106 3.105964 35 H 2.161734 4.170158 3.545018 1.090882 2.736347 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933520 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902540 6.380365 5.604074 43 H 4.946264 5.440431 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272175 6.979242 45 H 6.352372 6.866898 8.598705 6.902067 4.858292 46 H 4.551363 5.175749 6.187523 4.603141 3.701594 47 H 8.295139 8.713910 10.414655 8.643541 6.871711 48 H 7.033057 7.476944 8.553833 6.964499 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289150 6.805324 4.477670 4.968741 22 C 6.647586 7.285148 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785803 1.469627 9.254272 9.154415 25 C 4.860636 4.329582 7.236781 5.528380 5.054230 26 C 9.117123 9.144845 2.510091 10.482225 10.509845 27 C 8.096662 7.560313 2.478797 9.398646 8.932494 28 C 10.309851 10.136087 3.778534 11.667603 11.514242 29 C 9.415961 8.726878 3.758258 10.700788 10.088627 30 C 10.449941 9.954942 4.270775 11.773047 11.329249 31 C 11.794319 11.171399 5.699849 13.102926 12.535937 32 H 2.737396 3.839851 4.307185 3.962918 4.804893 33 H 4.134195 4.488568 3.601257 5.466090 5.744530 34 H 2.891740 4.130849 4.753268 4.170994 5.125713 35 H 4.567332 3.837769 4.079396 5.587904 4.993006 36 H 3.379389 2.987601 5.339378 4.159430 3.834427 37 H 4.550625 4.618769 4.296381 5.510378 5.565371 38 H 4.019972 2.912291 4.911660 5.076965 4.231234 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642319 4.776939 7.076959 4.328115 5.335280 43 H 7.565514 8.324499 2.218383 8.906209 9.575592 44 H 5.748816 4.880643 7.944467 6.311236 5.510758 45 H 9.243483 9.539275 2.743505 10.610730 10.878087 46 H 7.329163 6.596426 2.663010 8.586572 7.957587 47 H 11.243775 11.168059 4.655573 12.610182 12.544845 48 H 9.753678 8.807062 4.626348 10.983845 10.135797 21 22 23 24 25 21 C 0.000000 22 C 6.858906 0.000000 23 C 5.029450 8.838364 0.000000 24 C 7.792695 2.538749 9.790579 0.000000 25 C 2.086392 7.652498 5.590151 7.922783 0.000000 26 C 8.851482 3.030383 11.093134 1.402083 9.054764 27 C 7.932807 3.772499 9.743928 1.401797 7.706202 28 C 9.882290 4.412785 12.194788 2.423614 9.871159 29 C 9.065770 4.954892 10.976520 2.423714 8.645732 30 C 9.984394 5.218406 12.147792 2.801384 9.689594 31 C 11.207920 6.623961 13.417131 4.230478 10.762048 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810416 6.127884 4.617423 3.868192 34 H 2.646815 4.573974 5.115601 6.012496 4.133025 35 H 6.381465 4.856449 5.739529 4.877830 6.504310 36 H 6.127304 5.779526 4.326225 6.384546 6.556114 37 H 6.989258 4.637762 5.936940 5.353155 7.576929 38 H 3.679766 5.651083 5.130346 5.594545 3.147515 39 H 4.684809 7.266110 3.374203 7.405886 4.285862 40 H 4.982229 8.499908 2.161475 9.969970 6.270095 41 H 5.760720 9.423304 2.143365 9.828749 5.529078 42 H 1.081261 6.923725 5.118589 8.181028 3.146171 43 H 7.594848 1.080574 9.809187 2.948014 8.457031 44 H 3.131719 8.474573 6.179279 8.489505 1.081295 45 H 9.020169 2.735103 11.339439 2.163379 9.450524 46 H 7.311557 4.032208 8.834465 2.144710 6.977913 47 H 10.745458 5.075567 13.187407 3.407525 10.794295 48 H 9.379948 5.896471 11.127641 3.407679 8.730715 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806679 6.132902 8.072653 7.511249 8.386435 33 H 5.708266 4.907757 6.802916 6.144433 6.995941 34 H 7.046350 6.460864 8.261850 7.767137 8.585670 35 H 6.210590 4.666871 7.148836 5.851396 7.000138 36 H 7.675809 6.348607 8.731772 7.586146 8.698041 37 H 6.506447 5.547156 7.602815 6.796282 7.734595 38 H 6.923532 5.234010 7.772250 6.307240 7.508877 39 H 8.794302 7.001024 9.677535 8.075054 9.362676 40 H 11.139096 10.223014 12.373530 11.552599 12.568866 41 H 11.209045 9.477009 12.140738 10.555267 11.848426 42 H 9.171628 8.483540 10.283683 9.673195 10.517190 43 H 2.924595 4.318392 4.259794 5.319257 5.300340 44 H 9.620333 8.122362 10.324559 8.939342 10.016412 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311709 3.267958 0.000000 34 H 9.946153 2.606811 1.780840 0.000000 35 H 8.241629 3.058889 4.236008 4.729364 0.000000 36 H 9.976014 2.501622 4.708847 4.530437 1.776864 37 H 9.043396 2.479587 4.850441 4.872739 1.774776 38 H 8.674156 4.031669 2.578970 3.457737 3.465978 39 H 10.510397 4.294652 4.522941 4.587784 3.518082 40 H 13.925516 4.492717 6.144089 4.650081 6.463202 41 H 12.992156 5.782402 6.599056 6.127677 5.550944 42 H 11.787518 4.886533 3.596468 2.547343 6.813421 43 H 6.635375 5.148400 4.650945 5.354869 5.913587 44 H 10.991148 6.956144 4.760829 5.185097 7.101443 45 H 4.581250 6.840233 5.913442 7.066172 6.677303 46 H 4.599561 5.560272 4.419266 5.953902 3.807333 47 H 2.671930 8.952782 7.692721 9.102628 8.169158 48 H 2.674015 8.039523 6.635853 8.292872 6.068417 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971078 6.163841 6.053538 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390814 7.161699 4.508390 5.347539 4.611213 43 H 6.816814 5.600649 6.644497 8.326986 9.338626 44 H 7.239404 8.323882 3.672627 4.672843 7.087212 45 H 7.988906 6.719545 7.451192 9.300770 11.178519 46 H 5.513844 4.932357 4.323079 5.981058 9.463460 47 H 9.719147 8.517684 8.802956 10.735900 13.278240 48 H 7.830198 7.208890 6.394256 8.049121 11.893666 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468448 7.587733 0.000000 44 H 5.796657 4.162824 9.281038 0.000000 45 H 11.648575 9.217352 2.265004 10.098787 0.000000 46 H 8.456093 7.926544 4.785228 7.369468 4.294129 47 H 13.192795 11.099757 4.712144 11.254608 2.455969 48 H 10.498177 10.077481 6.340723 8.904316 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187751087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1328 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 3048 1940. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000170 -0.000001254 -0.000000875 2 9 0.000000150 -0.000001097 -0.000000317 3 9 0.000000039 0.000000302 -0.000000148 4 8 -0.000000116 0.000000659 0.000000226 5 7 0.000000146 -0.000000361 0.000000733 6 7 0.000000010 -0.000000063 -0.000000466 7 7 -0.000000446 0.000000054 0.000001877 8 7 -0.000000415 -0.000000188 0.000002011 9 7 -0.000000067 0.000001346 0.000000095 10 6 0.000000079 0.000000035 0.000000040 11 6 0.000000160 -0.000000200 -0.000000655 12 6 -0.000000054 -0.000000454 0.000000567 13 6 0.000000051 0.000000047 -0.000000067 14 6 0.000000112 0.000000407 -0.000001181 15 6 0.000000124 -0.000000414 -0.000000720 16 6 0.000000045 -0.000000501 -0.000000117 17 6 -0.000000142 0.000000688 -0.000000014 18 6 0.000000158 -0.000000367 -0.000000588 19 6 0.000000014 -0.000000416 -0.000000291 20 6 -0.000000090 0.000000758 0.000000082 21 6 0.000000085 -0.000001220 0.000001624 22 6 0.000000214 -0.000001040 -0.000000770 23 6 -0.000000008 0.000000233 -0.000000178 24 6 -0.000000001 -0.000000025 -0.000000464 25 6 0.000000060 -0.000000221 0.000001883 26 6 0.000000108 -0.000000305 -0.000000501 27 6 0.000000012 0.000000629 -0.000000220 28 6 0.000000078 0.000000094 -0.000000514 29 6 0.000000028 0.000000952 0.000000026 30 6 0.000000055 0.000000713 -0.000000198 31 6 -0.000000439 0.000000928 0.000000168 32 1 0.000000147 -0.000000609 -0.000000895 33 1 -0.000000076 -0.000000638 0.000000573 34 1 0.000000069 -0.000001100 0.000000340 35 1 0.000000031 0.000000833 -0.000000998 36 1 0.000000073 0.000000576 -0.000001215 37 1 0.000000164 0.000000285 -0.000001687 38 1 -0.000000122 0.000000521 0.000000706 39 1 -0.000000130 0.000001093 0.000000226 40 1 0.000000127 -0.000000840 -0.000000362 41 1 -0.000000121 0.000001253 0.000000159 42 1 -0.000000112 -0.000001366 0.000001468 43 1 0.000000238 -0.000001438 -0.000000756 44 1 -0.000000364 0.000000443 0.000002444 45 1 0.000000151 -0.000000835 -0.000000649 46 1 -0.000000046 0.000000855 -0.000000136 47 1 0.000000024 -0.000000219 -0.000000410 48 1 -0.000000173 0.000001469 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000674 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 0.000000057 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 DE= 2.00D-11 DEPred=-1.59D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00124 0.00204 0.00304 0.00326 0.00534 Eigenvalues --- 0.00639 0.00983 0.01269 0.01448 0.01505 Eigenvalues --- 0.01806 0.01896 0.02015 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02183 Eigenvalues --- 0.02195 0.02210 0.02213 0.02239 0.02246 Eigenvalues --- 0.02251 0.02271 0.02282 0.02307 0.02449 Eigenvalues --- 0.02468 0.02518 0.02891 0.03525 0.03919 Eigenvalues --- 0.04855 0.04921 0.05530 0.05573 0.05637 Eigenvalues --- 0.05717 0.05858 0.06122 0.06566 0.06664 Eigenvalues --- 0.07350 0.08191 0.08376 0.09245 0.12964 Eigenvalues --- 0.14306 0.15062 0.15312 0.15970 0.15984 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16053 0.16078 0.16210 0.16845 0.17480 Eigenvalues --- 0.18053 0.19021 0.20102 0.21800 0.22085 Eigenvalues --- 0.22535 0.22736 0.23242 0.23861 0.24084 Eigenvalues --- 0.24546 0.24686 0.24774 0.25010 0.25016 Eigenvalues --- 0.25126 0.25660 0.25851 0.26651 0.27283 Eigenvalues --- 0.27804 0.29155 0.29414 0.31120 0.31419 Eigenvalues --- 0.32279 0.33093 0.33825 0.34447 0.34532 Eigenvalues --- 0.34539 0.34618 0.34789 0.35104 0.35301 Eigenvalues --- 0.35402 0.35421 0.35465 0.35536 0.35562 Eigenvalues --- 0.35605 0.35653 0.35824 0.35962 0.36056 Eigenvalues --- 0.36330 0.40918 0.41807 0.42485 0.42580 Eigenvalues --- 0.43083 0.44089 0.44989 0.45710 0.46366 Eigenvalues --- 0.46752 0.46939 0.47592 0.47666 0.47760 Eigenvalues --- 0.48922 0.49793 0.49805 0.51229 0.52459 Eigenvalues --- 0.53576 0.53789 0.55971 0.57028 0.61157 Eigenvalues --- 0.63582 0.66769 1.26470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.41131292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26144 0.73856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 -0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 -0.00000 0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 -0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 -0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 -0.00000 0.00000 0.00000 2.55493 R15 2.19629 0.00000 -0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 -0.00000 0.00000 0.00000 2.92090 R18 2.89767 0.00000 -0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 -0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 0.00000 -0.00000 0.00000 0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 -0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 -0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 -0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 0.00000 2.06147 R27 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 0.00000 -0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 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-0.00000 -3.13969 D115 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14093 0.00000 -0.00000 0.00000 -0.00000 -3.14094 D119 3.13668 0.00000 0.00000 -0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 -0.00000 0.00000 -0.00327 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.683064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722663 2.571859 2 9 0 -3.563213 -1.079036 1.751150 3 9 0 -7.003420 -1.085905 -1.415172 4 8 0 -0.861048 0.261823 -1.267190 5 7 0 -2.107422 2.032401 0.712560 6 7 0 1.542998 -1.031351 0.240430 7 7 0 -1.803216 2.730188 -0.401215 8 7 0 -3.486654 3.731691 0.713680 9 7 0 8.625024 0.979080 -1.666842 10 6 0 -1.548491 -0.219667 -0.143561 11 6 0 -0.888589 -1.574665 0.260128 12 6 0 -1.410702 0.799487 1.010323 13 6 0 -3.027495 -0.455814 -0.472251 14 6 0 -0.801806 -2.523283 -0.936540 15 6 0 0.472857 -1.397994 0.874656 16 6 0 -3.961874 -0.871112 0.476147 17 6 0 -3.506022 -0.266416 -1.770076 18 6 0 2.642430 -0.977842 1.065741 19 6 0 -5.299027 -1.089464 0.191711 20 6 0 -4.839470 -0.473298 -2.106983 21 6 0 -3.113895 2.640290 1.359478 22 6 0 2.393892 -1.320050 2.371695 23 6 0 -5.716080 -0.881635 -1.114397 24 6 0 3.935412 -0.568209 0.499879 25 6 0 -2.660009 3.737380 -0.356160 26 6 0 5.118497 -0.610044 1.251143 27 6 0 3.993895 -0.121251 -0.827465 28 6 0 6.324517 -0.212807 0.699309 29 6 0 5.195578 0.277608 -1.389821 30 6 0 6.370479 0.235308 -0.628202 31 6 0 7.613581 0.645422 -1.201627 32 1 0 -1.537099 -2.017813 1.022845 33 1 0 -0.349858 1.024247 1.148838 34 1 0 -1.820093 0.405593 1.940713 35 1 0 -0.139139 -2.106837 -1.696453 36 1 0 -1.790168 -2.680220 -1.376172 37 1 0 -0.406785 -3.491965 -0.619598 38 1 0 -1.040629 1.219530 -1.328214 39 1 0 -2.795521 0.044830 -2.527636 40 1 0 -5.988120 -1.410004 0.963775 41 1 0 -5.199830 -0.323433 -3.118370 42 1 0 -3.530531 2.262029 2.282764 43 1 0 3.076462 -1.352368 3.208769 44 1 0 -2.679233 4.499907 -1.122569 45 1 0 5.104006 -0.963531 2.277045 46 1 0 3.078103 -0.091513 -1.407361 47 1 0 7.235373 -0.249733 1.287322 48 1 0 5.231983 0.623924 -2.417311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609347 4.267315 6.290231 0.000000 5 N 5.067189 3.588738 6.182384 2.933906 0.000000 6 N 2.560303 5.325217 8.705472 3.118437 4.789055 7 N 5.928314 4.715979 6.529380 2.780363 1.349052 8 N 7.147299 4.921920 6.333158 4.780967 2.188577 9 N 9.349272 12.824649 15.766285 9.521541 11.043388 10 C 3.857280 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102000 6.358983 2.388754 3.834211 12 C 3.665179 2.951436 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915741 4.115202 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020231 4.295547 16 C 5.219492 1.351960 3.588067 3.733348 3.453299 17 C 6.246463 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244200 9.960373 4.387903 5.634482 19 C 6.523759 2.333454 2.342443 4.863129 4.494849 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947499 3.766786 6.059011 4.199025 1.342021 22 C 1.712040 5.994186 10.134330 5.132099 5.852647 23 C 7.483444 3.589591 1.337698 4.990209 4.985158 24 C 3.977949 7.619449 11.117260 5.178563 6.582116 25 C 7.068145 5.334266 6.576535 4.018176 2.086736 26 C 4.704933 8.708734 12.420811 6.546534 7.712749 27 C 4.969414 8.042169 11.055175 4.889844 6.651012 28 C 6.078748 9.981179 13.522841 7.464901 8.725751 29 C 6.287353 9.403329 12.274989 6.057888 7.799559 30 C 6.764199 10.298885 13.462024 7.259751 8.769377 31 C 8.189405 11.688172 14.720727 8.483559 10.004285 32 H 2.771392 2.348801 6.057478 3.301219 4.101924 33 H 3.280632 3.887445 7.436180 2.584530 2.072618 34 H 3.389966 2.297504 6.352433 3.351280 2.058501 35 H 4.375202 4.966550 6.945486 2.513159 5.177912 36 H 4.787011 3.935431 5.451729 3.087193 5.164518 37 H 3.825626 4.626630 7.066658 3.836229 5.931731 38 H 5.200447 4.596664 6.393549 0.976308 2.442041 39 H 6.453105 4.490037 4.496949 2.319051 3.863003 40 H 6.926580 2.570928 2.606772 5.836015 5.193561 41 H 8.345135 5.192463 2.595223 4.753359 5.457927 42 H 5.849395 3.383253 6.078187 4.871257 2.131552 43 H 2.448005 6.803282 11.093054 6.176067 6.675356 44 H 8.004602 6.337530 7.070043 4.613899 3.127819 45 H 4.437426 8.683927 12.658484 7.045919 7.964165 46 H 4.894124 7.420139 10.130448 3.957449 5.991221 47 H 6.781159 10.840310 14.517089 8.505248 9.634640 48 H 7.110464 9.880871 12.394873 6.211194 8.102269 6 7 8 9 10 6 N 0.000000 7 N 5.075237 0.000000 8 N 6.943193 2.253878 0.000000 9 N 7.604907 10.649713 12.646601 0.000000 10 C 3.219252 2.972023 4.483812 10.356534 0.000000 11 C 2.491624 4.450357 5.925628 10.037114 1.560273 12 C 3.559360 2.423657 3.604913 10.388227 1.545674 13 C 4.661390 3.413871 4.376352 11.801151 1.533380 14 C 3.018148 5.374789 7.004023 10.082907 2.548136 15 C 1.296870 4.883671 6.482076 8.863832 2.551679 16 C 5.512246 4.289398 4.633364 12.901380 2.575429 17 C 5.488156 3.708499 4.706834 12.195253 2.545518 18 C 1.375774 5.972036 7.737527 6.862069 4.427308 19 C 6.842445 5.211718 5.176938 14.199024 3.864644 20 C 6.823318 4.731892 5.241010 13.549750 3.840560 21 C 6.034887 2.196816 1.321802 12.236031 3.590121 22 C 2.312933 6.458264 7.927794 7.773209 4.804137 23 C 7.385945 5.372560 5.440128 14.471860 4.330072 24 C 2.450605 6.680064 8.580322 5.392702 5.532512 25 C 6.384511 1.323087 1.352011 11.690940 4.115689 26 C 3.739417 7.861142 9.653402 4.830702 6.822487 27 C 2.824107 6.474480 8.554467 4.833491 5.585289 28 C 4.872732 8.713921 10.574420 3.508789 7.918001 29 C 4.208615 7.481685 9.577921 3.511396 6.876258 30 C 5.065917 8.548990 10.544592 2.591321 7.946821 31 C 6.460888 9.677963 11.679413 1.162226 9.263447 32 H 3.327503 4.964099 6.078910 10.930898 2.143353 33 H 2.938297 2.724913 4.166426 9.406306 2.157392 34 H 4.033131 3.299797 3.917393 11.065433 2.192924 35 H 2.781684 5.276704 7.148637 9.291626 2.821198 36 H 4.054894 5.497566 6.954003 11.043151 2.762618 37 H 3.255137 6.380666 7.965201 10.132153 3.498290 38 H 3.768586 1.929496 4.057502 9.674572 1.931998 39 H 5.257671 3.566159 4.957494 11.490981 2.703490 40 H 7.575245 6.042997 5.723365 15.039010 4.727938 41 H 7.566268 5.314557 5.836404 13.961735 4.710895 42 H 6.384213 3.225917 2.150316 12.845344 3.996793 43 H 3.356427 7.315088 8.668773 7.745565 5.823342 44 H 7.090826 2.102299 2.147998 11.852371 4.950900 45 H 4.102826 8.278065 9.914064 5.632544 7.118173 46 H 2.440298 5.727268 7.887442 5.655249 4.797810 47 H 5.840380 9.665773 11.451754 3.488294 8.899696 48 H 4.838609 7.615446 9.771181 3.493145 7.201140 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835542 4.483665 17 C 3.561488 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426042 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853224 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891462 2.532061 3.598409 6.105729 5.422875 22 C 3.911294 4.562971 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184277 6.521188 24 C 4.933703 5.541848 7.031340 5.322298 3.580264 25 C 5.633432 3.472645 4.210867 6.556345 6.140181 26 C 6.164227 6.683952 8.327728 6.595182 4.727006 27 C 5.209023 5.782291 7.038325 5.364737 4.114000 28 C 7.353668 7.807374 9.428241 7.668036 5.973052 29 C 6.570414 7.048119 8.306550 6.634687 5.499054 30 C 7.533870 7.971815 9.424642 7.690680 6.301444 31 C 8.907997 9.292693 10.722742 8.996093 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832355 4.230107 3.105965 35 H 2.161734 4.170159 3.545017 1.090882 2.736347 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736254 3.770822 3.740950 39 H 3.745768 3.873549 2.128160 3.619626 4.933520 40 H 5.150480 5.082988 3.426069 5.634575 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604075 43 H 4.946264 5.440431 7.184149 5.796170 3.496988 44 H 6.482181 4.455503 5.010326 7.272175 6.979241 45 H 6.352373 6.866895 8.598704 6.902070 4.858292 46 H 4.551362 5.175755 6.187525 4.603136 3.701594 47 H 8.295139 8.713908 10.414654 8.643542 6.871711 48 H 7.033056 7.476949 8.553834 6.964496 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631429 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718775 4.289150 6.805324 4.477672 4.968741 22 C 6.647587 7.285148 1.372732 7.999156 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785802 1.469627 9.254272 9.154414 25 C 4.860637 4.329582 7.236780 5.528382 5.054230 26 C 9.117122 9.144844 2.510091 10.482225 10.509844 27 C 8.096663 7.560313 2.478797 9.398646 8.932493 28 C 10.309850 10.136086 3.778534 11.667603 11.514241 29 C 9.415962 8.726878 3.758258 10.700788 10.088626 30 C 10.449941 9.954941 4.270775 11.773047 11.329248 31 C 11.794319 11.171398 5.699849 13.102926 12.535936 32 H 2.737396 3.839851 4.307185 3.962918 4.804894 33 H 4.134195 4.488568 3.601257 5.466090 5.744530 34 H 2.891740 4.130848 4.753270 4.170994 5.125713 35 H 4.567331 3.837769 4.079396 5.587902 4.993005 36 H 3.379388 2.987601 5.339378 4.159429 3.834427 37 H 4.550624 4.618769 4.296381 5.510378 5.565371 38 H 4.019972 2.912291 4.911659 5.076965 4.231234 39 H 3.349931 1.084243 6.597691 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642321 4.776939 7.076960 4.328116 5.335280 43 H 7.565514 8.324499 2.218383 8.906210 9.575592 44 H 5.748818 4.880643 7.944466 6.311237 5.510759 45 H 9.243482 9.539273 2.743505 10.610729 10.878086 46 H 7.329164 6.596427 2.663010 8.586573 7.957587 47 H 11.243774 11.168058 4.655573 12.610182 12.544844 48 H 9.753679 8.807063 4.626348 10.983846 10.135797 21 22 23 24 25 21 C 0.000000 22 C 6.858906 0.000000 23 C 5.029451 8.838364 0.000000 24 C 7.792696 2.538749 9.790579 0.000000 25 C 2.086392 7.652497 5.590152 7.922783 0.000000 26 C 8.851479 3.030383 11.093133 1.402083 9.054760 27 C 7.932812 3.772499 9.743928 1.401797 7.706205 28 C 9.882288 4.412785 12.194788 2.423614 9.871155 29 C 9.065774 4.954892 10.976520 2.423714 8.645735 30 C 9.984395 5.218406 12.147792 2.801384 9.689594 31 C 11.207921 6.623961 13.417130 4.230478 10.762048 32 H 4.929252 4.214137 4.829347 5.685352 6.023689 33 H 3.208717 3.810416 6.127884 4.617424 3.868192 34 H 2.646815 4.573975 5.115601 6.012498 4.133025 35 H 6.381465 4.856450 5.739528 4.877830 6.504310 36 H 6.127304 5.779526 4.326224 6.384546 6.556115 37 H 6.989258 4.637762 5.936940 5.353154 7.576929 38 H 3.679766 5.651082 5.130346 5.594545 3.147515 39 H 4.684808 7.266109 3.374203 7.405885 4.285861 40 H 4.982231 8.499909 2.161475 9.969970 6.270097 41 H 5.760720 9.423304 2.143365 9.828748 5.529077 42 H 1.081261 6.923726 5.118589 8.181029 3.146171 43 H 7.594848 1.080574 9.809187 2.948014 8.457030 44 H 3.131719 8.474572 6.179280 8.489504 1.081295 45 H 9.020164 2.735102 11.339438 2.163379 9.450517 46 H 7.311564 4.032208 8.834465 2.144710 6.977920 47 H 10.745454 5.075567 13.187406 3.407525 10.794289 48 H 9.379955 5.896471 11.127641 3.407679 8.730722 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806680 6.132902 8.072653 7.511249 8.386435 33 H 5.708264 4.907762 6.802916 6.144438 6.995943 34 H 7.046350 6.460869 8.261850 7.767141 8.585673 35 H 6.210592 4.666868 7.148837 5.851394 7.000137 36 H 7.675810 6.348605 8.731773 7.586144 8.698041 37 H 6.506449 5.547153 7.602817 6.796278 7.734593 38 H 6.923530 5.234012 7.772247 6.307242 7.508877 39 H 8.794300 7.001024 9.677534 8.075053 9.362675 40 H 11.139096 10.223015 12.373530 11.552599 12.568866 41 H 11.209044 9.477009 12.140737 10.555266 11.848425 42 H 9.171627 8.483545 10.283682 9.673200 10.517192 43 H 2.924594 4.318393 4.259794 5.319258 5.300340 44 H 9.620328 8.122366 10.324555 8.939345 10.016411 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149479 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311711 3.267957 0.000000 34 H 9.946156 2.606811 1.780840 0.000000 35 H 8.241629 3.058889 4.236009 4.729364 0.000000 36 H 9.976014 2.501621 4.708847 4.530437 1.776864 37 H 9.043395 2.479587 4.850441 4.872739 1.774776 38 H 8.674156 4.031669 2.578970 3.457737 3.465978 39 H 10.510396 4.294653 4.522941 4.587783 3.518082 40 H 13.925516 4.492717 6.144089 4.650081 6.463201 41 H 12.992154 5.782403 6.599055 6.127677 5.550943 42 H 11.787520 4.886534 3.596467 2.547343 6.813421 43 H 6.635375 5.148400 4.650945 5.354871 5.913587 44 H 10.991148 6.956144 4.760829 5.185097 7.101442 45 H 4.581250 6.840234 5.913438 7.066170 6.677306 46 H 4.599561 5.560271 4.419274 5.953909 3.807328 47 H 2.671930 8.952782 7.692719 9.102627 8.169160 48 H 2.674015 8.039523 6.635859 8.292878 6.068414 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971418 4.806462 0.000000 39 H 3.124500 4.674996 2.428617 0.000000 40 H 4.971076 6.163840 6.053538 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390814 7.161700 4.508390 5.347538 4.611215 43 H 6.816814 5.600649 6.644496 8.326986 9.338627 44 H 7.239404 8.323882 3.672626 4.672842 7.087214 45 H 7.988908 6.719549 7.451188 9.300768 11.178518 46 H 5.513840 4.932351 4.323084 5.981059 9.463461 47 H 9.719149 8.517686 8.802953 10.735898 13.278240 48 H 7.830195 7.208885 6.394259 8.049121 11.893667 41 42 43 44 45 41 H 0.000000 42 H 6.216383 0.000000 43 H 10.468448 7.587734 0.000000 44 H 5.796657 4.162824 9.281037 0.000000 45 H 11.648574 9.217348 2.265003 10.098780 0.000000 46 H 8.456093 7.926552 4.785228 7.369475 4.294129 47 H 13.192794 11.099754 4.712144 11.254602 2.455969 48 H 10.498176 10.077488 6.340724 8.904322 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187397483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3124 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2356 2249. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000001251 -0.000000840 2 9 0.000000147 -0.000001089 -0.000000312 3 9 0.000000008 0.000000299 -0.000000158 4 8 -0.000000084 0.000000559 0.000000228 5 7 -0.000000068 -0.000000470 0.000001137 6 7 0.000000084 -0.000000034 -0.000000539 7 7 -0.000000188 0.000000100 0.000001506 8 7 -0.000000171 -0.000000578 0.000002074 9 7 -0.000000178 0.000001316 0.000000147 10 6 0.000000022 -0.000000029 -0.000000003 11 6 0.000000105 -0.000000189 -0.000000708 12 6 -0.000000015 -0.000000611 0.000000510 13 6 0.000000016 0.000000065 -0.000000029 14 6 0.000000094 0.000000418 -0.000001178 15 6 0.000000114 -0.000000420 -0.000000671 16 6 0.000000047 -0.000000478 -0.000000191 17 6 -0.000000092 0.000000676 0.000000057 18 6 0.000000116 -0.000000388 -0.000000564 19 6 0.000000056 -0.000000406 -0.000000266 20 6 -0.000000084 0.000000762 0.000000052 21 6 -0.000000130 -0.000000860 0.000001546 22 6 0.000000193 -0.000001050 -0.000000740 23 6 -0.000000014 0.000000217 -0.000000116 24 6 0.000000043 -0.000000034 -0.000000413 25 6 -0.000000244 0.000000013 0.000002047 26 6 0.000000024 -0.000000356 -0.000000505 27 6 -0.000000075 0.000000624 -0.000000149 28 6 0.000000017 -0.000000053 -0.000000210 29 6 -0.000000231 0.000000998 -0.000000134 30 6 -0.000000114 0.000000656 -0.000000105 31 6 0.000000178 0.000001129 -0.000000118 32 1 0.000000158 -0.000000612 -0.000000885 33 1 0.000000007 -0.000000597 0.000000580 34 1 0.000000060 -0.000001090 0.000000340 35 1 0.000000038 0.000000836 -0.000000999 36 1 0.000000080 0.000000578 -0.000001211 37 1 0.000000168 0.000000277 -0.000001678 38 1 -0.000000147 0.000000608 0.000000715 39 1 -0.000000118 0.000001098 0.000000202 40 1 0.000000128 -0.000000835 -0.000000373 41 1 -0.000000131 0.000001254 0.000000132 42 1 -0.000000022 -0.000001347 0.000001339 43 1 0.000000217 -0.000001435 -0.000000780 44 1 -0.000000322 0.000000396 0.000002435 45 1 0.000000171 -0.000000850 -0.000000686 46 1 -0.000000060 0.000000885 -0.000000150 47 1 0.000000114 -0.000000231 -0.000000413 48 1 -0.000000137 0.000001528 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000025 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 DE= 6.37D-12 DEPred=-3.68D-12 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00135 0.00216 0.00285 0.00318 0.00538 Eigenvalues --- 0.00649 0.00981 0.01258 0.01468 0.01504 Eigenvalues --- 0.01806 0.01897 0.02005 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02183 Eigenvalues --- 0.02195 0.02209 0.02213 0.02237 0.02244 Eigenvalues --- 0.02250 0.02270 0.02280 0.02307 0.02449 Eigenvalues --- 0.02466 0.02519 0.02891 0.03514 0.03918 Eigenvalues --- 0.04857 0.04921 0.05519 0.05561 0.05633 Eigenvalues --- 0.05716 0.05865 0.06098 0.06561 0.06657 Eigenvalues --- 0.07373 0.08143 0.08371 0.09239 0.12967 Eigenvalues --- 0.14237 0.15084 0.15286 0.15970 0.15981 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16051 0.16079 0.16208 0.16826 0.17490 Eigenvalues --- 0.18080 0.18951 0.20230 0.21795 0.22087 Eigenvalues --- 0.22525 0.22730 0.23230 0.23866 0.24057 Eigenvalues --- 0.24559 0.24681 0.24772 0.25003 0.25028 Eigenvalues --- 0.25122 0.25660 0.25850 0.26635 0.27205 Eigenvalues --- 0.27795 0.29153 0.29406 0.31132 0.31359 Eigenvalues --- 0.32290 0.33085 0.33861 0.34444 0.34531 Eigenvalues --- 0.34541 0.34616 0.34789 0.35055 0.35306 Eigenvalues --- 0.35405 0.35423 0.35472 0.35538 0.35557 Eigenvalues --- 0.35603 0.35646 0.35825 0.35946 0.36056 Eigenvalues --- 0.36312 0.41019 0.41858 0.42482 0.42658 Eigenvalues --- 0.43066 0.44162 0.44972 0.45704 0.46335 Eigenvalues --- 0.46708 0.46840 0.47526 0.47663 0.47736 Eigenvalues --- 0.48953 0.49680 0.49816 0.51216 0.52591 Eigenvalues --- 0.53570 0.53848 0.55948 0.57038 0.61107 Eigenvalues --- 0.63578 0.66762 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-5.32846264D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35114375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 -0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 -0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 -0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 -0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 -0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 -0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 -0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 -0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 -0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15840 -0.00000 0.00000 -0.00000 -0.00000 2.15840 A42 2.13366 -0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 -0.00000 0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09638 A45 2.00019 0.00000 0.00000 0.00000 0.00000 2.00019 A46 2.07481 -0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 -0.00000 0.00000 -0.00000 -0.00000 2.11134 A50 2.12265 0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06781 0.00000 0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 -0.00000 0.00000 0.00000 0.00000 2.12249 A53 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92836 A55 2.14378 0.00000 0.00000 0.00000 0.00000 2.14378 A56 2.21103 0.00000 0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 0.00000 0.00000 -0.00000 -0.00000 1.92256 A58 2.10819 -0.00000 0.00000 0.00000 0.00000 2.10819 A59 2.25243 0.00000 0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 -0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 -0.00000 0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A65 2.07336 0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 -0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A71 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A79 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A80 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A81 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A82 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A83 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D2 3.12627 -0.00000 0.00000 -0.00000 -0.00000 3.12627 D3 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13251 0.00000 0.00000 -0.00000 -0.00000 3.13251 D5 -2.79521 -0.00000 0.00000 0.00000 0.00000 -2.79520 D6 -0.71522 0.00000 0.00000 0.00000 0.00000 -0.71522 D7 1.40802 -0.00000 0.00000 0.00000 0.00000 1.40802 D8 3.10170 -0.00000 0.00000 0.00000 0.00000 3.10170 D9 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D10 -0.99481 0.00000 0.00000 -0.00000 -0.00000 -0.99481 D11 1.08858 0.00000 0.00000 -0.00000 -0.00000 1.08858 D12 -3.13180 0.00000 0.00000 -0.00000 -0.00000 -3.13180 D13 2.09518 -0.00000 0.00000 -0.00000 -0.00000 2.09518 D14 -2.10462 -0.00000 0.00000 -0.00000 -0.00000 -2.10462 D15 -0.04182 0.00000 0.00000 -0.00000 -0.00000 -0.04182 D16 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D17 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D18 -3.10138 0.00000 0.00000 -0.00000 -0.00000 -3.10138 D19 0.04695 0.00000 0.00000 -0.00000 -0.00000 0.04695 D20 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D21 -3.12500 0.00000 0.00000 0.00000 0.00000 -3.12500 D22 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D23 -3.13379 -0.00000 0.00000 0.00000 0.00000 -3.13379 D24 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D25 3.14034 0.00000 0.00000 0.00000 0.00000 3.14034 D26 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D27 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D30 -0.90634 0.00000 0.00000 0.00000 0.00000 -0.90634 D31 1.25681 0.00000 0.00000 0.00000 0.00000 1.25681 D32 -2.97677 0.00000 0.00000 0.00000 0.00000 -2.97677 D33 -2.97694 0.00000 0.00000 0.00000 0.00000 -2.97694 D34 -0.81379 0.00000 0.00000 0.00000 0.00000 -0.81379 D35 1.23581 0.00000 0.00000 0.00000 0.00000 1.23581 D36 1.19012 0.00000 0.00000 0.00000 0.00000 1.19012 D37 -2.92991 0.00000 0.00000 0.00000 0.00000 -2.92991 D38 -0.88031 0.00000 0.00000 0.00000 0.00000 -0.88031 D39 1.17239 0.00000 0.00000 -0.00000 -0.00000 1.17239 D40 -0.91191 0.00000 0.00000 -0.00000 -0.00000 -0.91191 D41 -3.01261 -0.00000 0.00000 -0.00000 -0.00000 -3.01261 D42 -3.05965 0.00000 0.00000 0.00000 0.00000 -3.05965 D43 1.13923 0.00000 0.00000 -0.00000 -0.00000 1.13923 D44 -0.96147 0.00000 0.00000 0.00000 0.00000 -0.96147 D45 -0.95496 0.00000 0.00000 -0.00000 -0.00000 -0.95496 D46 -3.03926 0.00000 0.00000 -0.00000 -0.00000 -3.03926 D47 1.14323 -0.00000 0.00000 -0.00000 -0.00000 1.14322 D48 -3.08486 0.00000 0.00000 0.00000 0.00000 -3.08486 D49 0.06345 0.00000 0.00000 0.00000 0.00000 0.06345 D50 1.13851 0.00000 0.00000 0.00000 0.00000 1.13851 D51 -1.99636 0.00000 0.00000 0.00000 0.00000 -1.99636 D52 -0.97386 -0.00000 0.00000 0.00000 0.00000 -0.97386 D53 2.17445 -0.00000 0.00000 0.00000 0.00000 2.17445 D54 1.12449 0.00000 0.00000 0.00000 0.00000 1.12449 D55 -0.97662 0.00000 0.00000 0.00000 0.00000 -0.97662 D56 -3.06792 0.00000 0.00000 0.00000 0.00000 -3.06792 D57 -1.06613 -0.00000 0.00000 0.00000 0.00000 -1.06613 D58 3.11594 -0.00000 0.00000 0.00000 0.00000 3.11594 D59 1.02464 -0.00000 0.00000 0.00000 0.00000 1.02464 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06425 0.00000 0.00000 0.00000 0.00000 1.06425 D62 -1.02705 0.00000 0.00000 0.00000 0.00000 -1.02705 D63 1.93085 0.00000 0.00000 0.00000 0.00000 1.93086 D64 -1.23522 0.00000 0.00000 0.00000 0.00000 -1.23522 D65 -2.17801 0.00000 0.00000 0.00000 0.00000 -2.17800 D66 0.93911 0.00000 0.00000 0.00000 0.00000 0.93911 D67 -0.10772 0.00000 0.00000 0.00000 0.00000 -0.10772 D68 3.00939 0.00000 0.00000 0.00000 0.00000 3.00940 D69 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D70 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D71 3.13637 0.00000 0.00000 -0.00000 -0.00000 3.13637 D72 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D73 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D74 0.00639 0.00000 0.00000 -0.00000 -0.00000 0.00639 D75 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D76 -3.12892 0.00000 0.00000 0.00000 0.00000 -3.12892 D77 -3.13901 -0.00000 0.00000 0.00000 0.00000 -3.13901 D78 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D79 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D80 -3.13916 0.00000 0.00000 0.00000 0.00000 -3.13916 D81 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D82 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D83 3.13223 -0.00000 0.00000 0.00000 0.00000 3.13223 D84 -0.00867 -0.00000 0.00000 0.00000 0.00000 -0.00866 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13445 0.00000 0.00000 0.00000 0.00000 -3.13444 D87 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D88 0.00158 0.00000 0.00000 0.00000 0.00000 0.00159 D89 -3.03701 0.00000 0.00000 0.00002 0.00002 -3.03699 D90 0.10537 0.00000 0.00000 0.00002 0.00002 0.10540 D91 0.11035 0.00000 0.00000 0.00003 0.00003 0.11038 D92 -3.03045 0.00000 0.00000 0.00003 0.00003 -3.03042 D93 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D96 -3.14014 -0.00000 0.00000 0.00000 0.00000 -3.14014 D97 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D98 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D99 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D100 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D101 -3.13586 -0.00000 0.00000 0.00000 0.00000 -3.13586 D102 0.01416 0.00000 0.00000 0.00000 0.00000 0.01417 D103 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D104 -3.12822 0.00000 0.00000 0.00000 0.00000 -3.12822 D105 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D106 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D107 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D109 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D111 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D112 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13968 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.345816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722666 2.571861 2 9 0 -3.563212 -1.079028 1.751154 3 9 0 -7.003422 -1.085906 -1.415164 4 8 0 -0.861048 0.261815 -1.267195 5 7 0 -2.107417 2.032403 0.712550 6 7 0 1.542996 -1.031352 0.240432 7 7 0 -1.803211 2.730185 -0.401227 8 7 0 -3.486647 3.731695 0.713666 9 7 0 8.625020 0.979096 -1.666836 10 6 0 -1.548491 -0.219670 -0.143562 11 6 0 -0.888590 -1.574667 0.260131 12 6 0 -1.410699 0.799488 1.010317 13 6 0 -3.027495 -0.455816 -0.472250 14 6 0 -0.801808 -2.523288 -0.936534 15 6 0 0.472856 -1.397995 0.874658 16 6 0 -3.961874 -0.871109 0.476150 17 6 0 -3.506023 -0.266423 -1.770075 18 6 0 2.642429 -0.977844 1.065742 19 6 0 -5.299027 -1.089460 0.191717 20 6 0 -4.839472 -0.473305 -2.106980 21 6 0 -3.113889 2.640295 1.359467 22 6 0 2.393892 -1.320054 2.371696 23 6 0 -5.716082 -0.881637 -1.114391 24 6 0 3.935411 -0.568209 0.499881 25 6 0 -2.660003 3.737379 -0.356175 26 6 0 5.118501 -0.610073 1.251135 27 6 0 3.993887 -0.121219 -0.827453 28 6 0 6.324520 -0.212832 0.699303 29 6 0 5.195570 0.277644 -1.389808 30 6 0 6.370476 0.235316 -0.628198 31 6 0 7.613577 0.645434 -1.201622 32 1 0 -1.537100 -2.017812 1.022849 33 1 0 -0.349854 1.024248 1.148831 34 1 0 -1.820089 0.405598 1.940709 35 1 0 -0.139139 -2.106846 -1.696448 36 1 0 -1.790170 -2.680225 -1.376166 37 1 0 -0.406789 -3.491970 -0.619589 38 1 0 -1.040628 1.219523 -1.328221 39 1 0 -2.795523 0.044818 -2.527638 40 1 0 -5.988120 -1.409996 0.963783 41 1 0 -5.199833 -0.323444 -3.118367 42 1 0 -3.530526 2.262038 2.282755 43 1 0 3.076463 -1.352371 3.208770 44 1 0 -2.679226 4.499903 -1.122587 45 1 0 5.104014 -0.963588 2.277028 46 1 0 3.078091 -0.091461 -1.407341 47 1 0 7.235380 -0.249781 1.287307 48 1 0 5.231971 0.623985 -2.417290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609350 4.267315 6.290230 0.000000 5 N 5.067195 3.588737 6.182385 2.933906 0.000000 6 N 2.560303 5.325215 8.705472 3.118437 4.789051 7 N 5.928320 4.715978 6.529381 2.780363 1.349052 8 N 7.147305 4.921920 6.333159 4.780966 2.188577 9 N 9.349272 12.824645 15.766285 9.521538 11.043375 10 C 3.857283 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665184 2.951436 6.380926 2.403802 1.447121 13 C 5.008016 2.370424 4.134501 2.416696 2.905430 14 C 3.915739 4.115204 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219492 1.351960 3.588067 3.733348 3.453299 17 C 6.246464 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244198 9.960372 4.387904 5.634481 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389500 4.108642 2.352991 4.132009 4.657515 21 C 5.947505 3.766785 6.059011 4.199024 1.342021 22 C 1.712040 5.994185 10.134330 5.132102 5.852650 23 C 7.483444 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619446 11.117260 5.178563 6.582111 25 C 7.068151 5.334266 6.576536 4.018175 2.086736 26 C 4.704933 8.708735 12.420812 6.546540 7.712758 27 C 4.969414 8.042161 11.055172 4.889835 6.650986 28 C 6.078748 9.981179 13.522842 7.464904 8.725756 29 C 6.287353 9.403322 12.274987 6.057880 7.799533 30 C 6.764199 10.298881 13.462023 7.259749 8.769367 31 C 8.189405 11.688168 14.720727 8.483557 10.004273 32 H 2.771391 2.348802 6.057477 3.301219 4.101924 33 H 3.280638 3.887445 7.436180 2.584531 2.072618 34 H 3.389970 2.297503 6.352433 3.351280 2.058501 35 H 4.375199 4.966552 6.945489 2.513159 5.177912 36 H 4.787009 3.935434 5.451731 3.087190 5.164518 37 H 3.825622 4.626631 7.066657 3.836229 5.931731 38 H 5.200451 4.596663 6.393549 0.976308 2.442040 39 H 6.453107 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193561 41 H 8.345135 5.192463 2.595223 4.753359 5.457928 42 H 5.849400 3.383251 6.078186 4.871257 2.131552 43 H 2.448005 6.803281 11.093054 6.176071 6.675359 44 H 8.004608 6.337529 7.070044 4.613899 3.127819 45 H 4.437425 8.683932 12.658485 7.045928 7.964188 46 H 4.894124 7.420127 10.130444 3.957432 5.991180 47 H 6.781159 10.840313 14.517091 8.505255 9.634654 48 H 7.110464 9.880861 12.394870 6.211181 8.102232 6 7 8 9 10 6 N 0.000000 7 N 5.075233 0.000000 8 N 6.943189 2.253878 0.000000 9 N 7.604908 10.649698 12.646583 0.000000 10 C 3.219250 2.972023 4.483812 10.356530 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559356 2.423657 3.604913 10.388217 1.545674 13 C 4.661389 3.413871 4.376352 11.801148 1.533380 14 C 3.018150 5.374788 7.004023 10.082912 2.548136 15 C 1.296870 4.883671 6.482076 8.863833 2.551679 16 C 5.512244 4.289398 4.633363 12.901378 2.575429 17 C 5.488155 3.708500 4.706835 12.195252 2.545518 18 C 1.375774 5.972035 7.737525 6.862069 4.427308 19 C 6.842444 5.211718 5.176938 14.199022 3.864644 20 C 6.823317 4.731894 5.241011 13.549750 3.840560 21 C 6.034883 2.196816 1.321802 12.236015 3.590121 22 C 2.312933 6.458267 7.927797 7.773209 4.804139 23 C 7.385944 5.372562 5.440128 14.471859 4.330072 24 C 2.450605 6.680059 8.580316 5.392703 5.532511 25 C 6.384507 1.323087 1.352011 11.690923 4.115689 26 C 3.739415 7.861153 9.653414 4.830702 6.822490 27 C 2.824108 6.474452 8.554437 4.833492 5.585280 28 C 4.872731 8.713928 10.574427 3.508789 7.918003 29 C 4.208616 7.481657 9.577890 3.511396 6.876249 30 C 5.065917 8.548979 10.544579 2.591322 7.946818 31 C 6.460889 9.677950 11.679397 1.162226 9.263443 32 H 3.327503 4.964100 6.078910 10.930899 2.143353 33 H 2.938292 2.724913 4.166426 9.406295 2.157392 34 H 4.033127 3.299797 3.917393 11.065423 2.192923 35 H 2.781685 5.276704 7.148638 9.291630 2.821198 36 H 4.054895 5.497565 6.954002 11.043156 2.762617 37 H 3.255141 6.380666 7.965201 10.132163 3.498290 38 H 3.768584 1.929495 4.057502 9.674565 1.931998 39 H 5.257670 3.566160 4.957495 11.490981 2.703490 40 H 7.575244 6.042997 5.723365 15.039008 4.727938 41 H 7.566268 5.314559 5.836405 13.961737 4.710895 42 H 6.384209 3.225917 2.150316 12.845330 3.996793 43 H 3.356427 7.315091 8.668776 7.745563 5.823344 44 H 7.090822 2.102299 2.147998 11.852353 4.950901 45 H 4.102824 8.278090 9.914093 5.632545 7.118180 46 H 2.440301 5.727222 7.887394 5.655249 4.797795 47 H 5.840379 9.665789 11.451772 3.488295 8.899701 48 H 4.838611 7.615404 9.771133 3.493146 7.201128 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483664 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426040 5.897963 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853225 5.820330 20 C 4.735576 4.805625 2.440473 4.677084 6.161659 21 C 4.891462 2.532061 3.598409 6.105730 5.422875 22 C 3.911294 4.562973 6.182748 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541844 7.031339 5.322299 3.580264 25 C 5.633432 3.472645 4.210867 6.556345 6.140181 26 C 6.164225 6.683959 8.327730 6.595175 4.727005 27 C 5.209024 5.782271 7.038319 5.364749 4.114001 28 C 7.353668 7.807377 9.428243 7.668032 5.973051 29 C 6.570415 7.048100 8.306544 6.634698 5.499055 30 C 7.533870 7.971806 9.424640 7.690684 6.301444 31 C 8.907997 9.292683 10.722740 8.996098 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832355 4.230106 3.105964 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736254 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634577 6.461601 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902540 6.380366 5.604074 43 H 4.946264 5.440433 7.184150 5.796169 3.496988 44 H 6.482181 4.455503 5.010326 7.272175 6.979241 45 H 6.352370 6.866912 8.598709 6.902056 4.858290 46 H 4.551365 5.175722 6.187514 4.603158 3.701595 47 H 8.295137 8.713918 10.414657 8.643535 6.871711 48 H 7.033059 7.476921 8.553825 6.964514 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289150 6.805322 4.477671 4.968741 22 C 6.647587 7.285149 1.372732 7.999156 8.549683 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903128 7.785802 1.469627 9.254270 9.154414 25 C 4.860637 4.329584 7.236778 5.528382 5.054232 26 C 9.117124 9.144846 2.510091 10.482226 10.509846 27 C 8.096657 7.560309 2.478797 9.398642 8.932491 28 C 10.309851 10.136088 3.778534 11.667604 11.514243 29 C 9.415956 8.726874 3.758258 10.700784 10.088624 30 C 10.449938 9.954941 4.270775 11.773045 11.329248 31 C 11.794316 11.171398 5.699850 13.102924 12.535936 32 H 2.737396 3.839850 4.307185 3.962917 4.804893 33 H 4.134194 4.488568 3.601255 5.466090 5.744531 34 H 2.891739 4.130848 4.753267 4.170993 5.125713 35 H 4.567333 3.837771 4.079395 5.587905 4.993007 36 H 3.379390 2.987600 5.339377 4.159432 3.834427 37 H 4.550625 4.618769 4.296383 5.510378 5.565371 38 H 4.019972 2.912292 4.911659 5.076966 4.231235 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642320 4.776939 7.076958 4.328115 5.335280 43 H 7.565514 8.324500 2.218383 8.906209 9.575593 44 H 5.748818 4.880645 7.944464 6.311238 5.510761 45 H 9.243486 9.539278 2.743504 10.610732 10.878089 46 H 7.329155 6.596419 2.663010 8.586566 7.957582 47 H 11.243777 11.168062 4.655573 12.610184 12.544847 48 H 9.753670 8.807057 4.626348 10.983839 10.135793 21 22 23 24 25 21 C 0.000000 22 C 6.858908 0.000000 23 C 5.029451 8.838364 0.000000 24 C 7.792690 2.538748 9.790578 0.000000 25 C 2.086392 7.652500 5.590153 7.922777 0.000000 26 C 8.851490 3.030383 11.093135 1.402083 9.054772 27 C 7.932785 3.772498 9.743925 1.401797 7.706175 28 C 9.882293 4.412785 12.194789 2.423614 9.871163 29 C 9.065746 4.954891 10.976517 2.423714 8.645704 30 C 9.984384 5.218405 12.147791 2.801384 9.689581 31 C 11.207907 6.623960 13.417129 4.230478 10.762033 32 H 4.929253 4.214137 4.829345 5.685352 6.023690 33 H 3.208717 3.810419 6.127884 4.617418 3.868192 34 H 2.646815 4.573977 5.115601 6.012493 4.133025 35 H 6.381465 4.856448 5.739531 4.877830 6.504310 36 H 6.127304 5.779525 4.326226 6.384547 6.556114 37 H 6.989258 4.637760 5.936940 5.353158 7.576929 38 H 3.679765 5.651085 5.130347 5.594543 3.147514 39 H 4.684809 7.266111 3.374203 7.405885 4.285863 40 H 4.982230 8.499908 2.161475 9.969969 6.270097 41 H 5.760721 9.423305 2.143365 9.828749 5.529080 42 H 1.081261 6.923729 5.118589 8.181024 3.146171 43 H 7.594851 1.080574 9.809187 2.948013 8.457034 44 H 3.131719 8.474576 6.179282 8.489498 1.081295 45 H 9.020190 2.735104 11.339441 2.163379 9.450545 46 H 7.311521 4.032207 8.834460 2.144710 6.977871 47 H 10.745469 5.075567 13.187409 3.407526 10.794307 48 H 9.379914 5.896470 11.127636 3.407679 8.730674 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429096 32 H 6.806678 6.132904 8.072652 7.511250 8.386435 33 H 5.708273 4.907737 6.802920 6.144415 6.995933 34 H 7.046356 6.460850 8.261853 7.767123 8.585664 35 H 6.210584 4.666881 7.148832 5.851405 7.000140 36 H 7.675804 6.348615 8.731769 7.586154 8.698044 37 H 6.506440 5.547173 7.602812 6.796297 7.734601 38 H 6.923537 5.233995 7.772252 6.307226 7.508872 39 H 8.794303 7.001020 9.677536 8.075050 9.362675 40 H 11.139096 10.223010 12.373530 11.552594 12.568864 41 H 11.209046 9.477008 12.140739 10.555265 11.848426 42 H 9.171637 8.483519 10.283688 9.673174 10.517180 43 H 2.924596 4.318390 4.259795 5.319255 5.300338 44 H 9.620341 8.122335 10.324563 8.939312 10.016398 45 H 1.085191 3.402906 2.131311 3.872302 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311701 3.267958 0.000000 34 H 9.946146 2.606811 1.780840 0.000000 35 H 8.241633 3.058889 4.236008 4.729364 0.000000 36 H 9.976018 2.501622 4.708847 4.530437 1.776864 37 H 9.043404 2.479587 4.850441 4.872739 1.774776 38 H 8.674150 4.031669 2.578970 3.457736 3.465978 39 H 10.510396 4.294651 4.522941 4.587783 3.518083 40 H 13.925514 4.492717 6.144088 4.650080 6.463204 41 H 12.992156 5.782401 6.599056 6.127677 5.550946 42 H 11.787507 4.886535 3.596468 2.547343 6.813421 43 H 6.635374 5.148400 4.650948 5.354872 5.913585 44 H 10.991132 6.956145 4.760828 5.185097 7.101443 45 H 4.581251 6.840231 5.913459 7.066186 6.677290 46 H 4.599562 5.560274 4.419234 5.953880 3.807353 47 H 2.671930 8.952781 7.692730 9.102636 8.169150 48 H 2.674016 8.039525 6.635827 8.292852 6.068432 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971416 4.806462 0.000000 39 H 3.124497 4.674994 2.428618 0.000000 40 H 4.971079 6.163841 6.053538 4.949664 0.000000 41 H 4.496163 6.265518 4.783759 2.503055 4.297202 42 H 6.390814 7.161700 4.508390 5.347539 4.611213 43 H 6.816814 5.600648 6.644499 8.326987 9.338626 44 H 7.239403 8.323882 3.672626 4.672844 7.087214 45 H 7.988895 6.719528 7.451203 9.300773 11.178521 46 H 5.513859 4.932384 4.323053 5.981052 9.463453 47 H 9.719141 8.517675 8.802962 10.735902 13.278242 48 H 7.830211 7.208913 6.394234 8.049116 11.893661 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468449 7.587737 0.000000 44 H 5.796660 4.162824 9.281041 0.000000 45 H 11.648576 9.217373 2.265008 10.098809 0.000000 46 H 8.456090 7.926512 4.785225 7.369424 4.294129 47 H 13.192797 11.099769 4.712145 11.254621 2.455970 48 H 10.498174 10.077449 6.340721 8.904271 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757830 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188651139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1636 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3552 3039. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000266 -0.000001266 -0.000000813 2 9 0.000000134 -0.000001095 -0.000000303 3 9 -0.000000071 0.000000288 -0.000000188 4 8 -0.000000034 0.000000540 0.000000267 5 7 -0.000000261 -0.000000453 0.000001412 6 7 0.000000029 -0.000000026 -0.000000573 7 7 -0.000000082 0.000000090 0.000001340 8 7 -0.000000106 -0.000000837 0.000002219 9 7 -0.000000201 0.000001302 0.000000156 10 6 -0.000000121 -0.000000078 -0.000000040 11 6 0.000000043 -0.000000176 -0.000000739 12 6 0.000000045 -0.000000710 0.000000517 13 6 -0.000000063 0.000000036 -0.000000016 14 6 0.000000075 0.000000440 -0.000001163 15 6 0.000000151 -0.000000416 -0.000000693 16 6 0.000000145 -0.000000420 -0.000000363 17 6 0.000000012 0.000000669 0.000000215 18 6 0.000000083 -0.000000410 -0.000000562 19 6 0.000000091 -0.000000422 -0.000000206 20 6 -0.000000028 0.000000795 -0.000000014 21 6 -0.000000183 -0.000000720 0.000001458 22 6 0.000000128 -0.000001062 -0.000000687 23 6 -0.000000008 0.000000200 -0.000000034 24 6 0.000000100 -0.000000025 -0.000000398 25 6 -0.000000298 0.000000162 0.000002032 26 6 0.000000132 -0.000000318 -0.000000506 27 6 -0.000000012 0.000000648 -0.000000239 28 6 0.000000020 0.000000040 -0.000000412 29 6 -0.000000027 0.000000982 -0.000000063 30 6 -0.000000090 0.000000655 -0.000000101 31 6 -0.000000064 0.000001053 -0.000000006 32 1 0.000000186 -0.000000598 -0.000000888 33 1 0.000000030 -0.000000590 0.000000577 34 1 0.000000067 -0.000001052 0.000000332 35 1 0.000000035 0.000000827 -0.000001003 36 1 0.000000105 0.000000574 -0.000001203 37 1 0.000000179 0.000000272 -0.000001687 38 1 -0.000000159 0.000000640 0.000000691 39 1 -0.000000152 0.000001102 0.000000185 40 1 0.000000116 -0.000000837 -0.000000378 41 1 -0.000000148 0.000001258 0.000000108 42 1 0.000000047 -0.000001331 0.000001244 43 1 0.000000225 -0.000001436 -0.000000766 44 1 -0.000000310 0.000000404 0.000002417 45 1 0.000000158 -0.000000835 -0.000000665 46 1 -0.000000085 0.000000863 -0.000000161 47 1 0.000000058 -0.000000221 -0.000000418 48 1 -0.000000156 0.000001491 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000038 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 91 DE= -1.23D-11 DEPred=-2.35D-12 R= 5.23D+00 Trust test= 5.23D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00134 0.00207 0.00295 0.00324 0.00539 Eigenvalues --- 0.00646 0.00983 0.01266 0.01458 0.01503 Eigenvalues --- 0.01806 0.01896 0.02013 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02171 0.02176 0.02183 Eigenvalues --- 0.02195 0.02210 0.02213 0.02238 0.02245 Eigenvalues --- 0.02250 0.02270 0.02280 0.02307 0.02450 Eigenvalues --- 0.02466 0.02518 0.02892 0.03521 0.03921 Eigenvalues --- 0.04863 0.04924 0.05525 0.05566 0.05635 Eigenvalues --- 0.05716 0.05861 0.06113 0.06563 0.06669 Eigenvalues --- 0.07339 0.08193 0.08374 0.09245 0.12934 Eigenvalues --- 0.14274 0.15045 0.15216 0.15970 0.15983 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16017 Eigenvalues --- 0.16051 0.16079 0.16209 0.16841 0.17487 Eigenvalues --- 0.18051 0.18994 0.20173 0.21752 0.22086 Eigenvalues --- 0.22526 0.22735 0.23232 0.23857 0.24067 Eigenvalues --- 0.24534 0.24680 0.24773 0.25006 0.25023 Eigenvalues --- 0.25128 0.25665 0.25849 0.26645 0.27283 Eigenvalues --- 0.27766 0.29161 0.29396 0.31076 0.31377 Eigenvalues --- 0.32286 0.33079 0.33901 0.34447 0.34533 Eigenvalues --- 0.34536 0.34618 0.34789 0.35097 0.35297 Eigenvalues --- 0.35404 0.35421 0.35465 0.35539 0.35566 Eigenvalues --- 0.35604 0.35652 0.35823 0.35947 0.36054 Eigenvalues --- 0.36292 0.41013 0.41831 0.42487 0.42537 Eigenvalues --- 0.43015 0.44148 0.45029 0.45708 0.46367 Eigenvalues --- 0.46742 0.46925 0.47582 0.47664 0.47737 Eigenvalues --- 0.48931 0.49797 0.49819 0.51210 0.52705 Eigenvalues --- 0.53572 0.53962 0.55955 0.57046 0.61129 Eigenvalues --- 0.63581 0.66654 1.26528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.92453856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33532212D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 -0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 -0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96766 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A17 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 0.00000 0.00000 -0.00000 -0.00000 1.94468 A22 1.89453 -0.00000 0.00000 0.00000 0.00000 1.89453 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94487 -0.00000 0.00000 0.00000 0.00000 1.94487 A26 1.90771 0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 0.00000 0.00000 -0.00000 -0.00000 2.02963 A30 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A31 1.93095 0.00000 0.00000 0.00000 0.00000 1.93095 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 0.00000 -0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 0.00000 0.00000 0.00000 0.00000 2.18989 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15840 0.00000 0.00000 0.00000 0.00000 2.15840 A42 2.13366 0.00000 0.00000 -0.00000 -0.00000 2.13366 A43 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A44 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00019 -0.00000 0.00000 -0.00000 -0.00000 2.00019 A46 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 A49 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06781 -0.00000 0.00000 0.00000 0.00000 2.06781 A52 2.12249 0.00000 0.00000 -0.00000 -0.00000 2.12249 A53 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A55 2.14378 -0.00000 0.00000 -0.00000 -0.00000 2.14378 A56 2.21103 0.00000 0.00000 0.00000 0.00000 2.21103 A57 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 A58 2.10819 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09054 A78 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A79 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A80 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A81 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A82 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D1 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D2 3.12627 0.00000 0.00000 0.00000 0.00000 3.12627 D3 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D4 3.13251 -0.00000 0.00000 0.00001 0.00001 3.13252 D5 -2.79520 0.00000 0.00000 -0.00001 -0.00001 -2.79521 D6 -0.71522 -0.00000 0.00000 -0.00001 -0.00001 -0.71523 D7 1.40802 -0.00000 0.00000 -0.00001 -0.00001 1.40801 D8 3.10170 0.00000 0.00000 -0.00000 -0.00000 3.10170 D9 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D10 -0.99481 -0.00000 0.00000 0.00000 0.00000 -0.99481 D11 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3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.484585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722649 2.571857 2 9 0 -3.563214 -1.079047 1.751142 3 9 0 -7.003415 -1.085907 -1.415186 4 8 0 -0.861047 0.261840 -1.267182 5 7 0 -2.107432 2.032400 0.712577 6 7 0 1.543001 -1.031349 0.240426 7 7 0 -1.803229 2.730196 -0.401193 8 7 0 -3.486675 3.731681 0.713708 9 7 0 8.625036 0.979043 -1.666854 10 6 0 -1.548492 -0.219661 -0.143558 11 6 0 -0.888587 -1.574659 0.260122 12 6 0 -1.410707 0.799486 1.010332 13 6 0 -3.027493 -0.455809 -0.472253 14 6 0 -0.801801 -2.523270 -0.936550 15 6 0 0.472859 -1.397989 0.874651 16 6 0 -3.961874 -0.871117 0.476140 17 6 0 -3.506019 -0.266404 -1.770077 18 6 0 2.642432 -0.977836 1.065739 19 6 0 -5.299025 -1.089471 0.191700 20 6 0 -4.839466 -0.473288 -2.106988 21 6 0 -3.113910 2.640277 1.359498 22 6 0 2.393890 -1.320036 2.371694 23 6 0 -5.716077 -0.881635 -1.114407 24 6 0 3.935416 -0.568208 0.499877 25 6 0 -2.660028 3.737383 -0.356131 26 6 0 5.118492 -0.609998 1.251156 27 6 0 3.993909 -0.121304 -0.827485 28 6 0 6.324514 -0.212770 0.699320 29 6 0 5.195595 0.277545 -1.389844 30 6 0 6.370486 0.235289 -0.628209 31 6 0 7.613591 0.645393 -1.201637 32 1 0 -1.537096 -2.017813 1.022837 33 1 0 -0.349863 1.024250 1.148848 34 1 0 -1.820096 0.405585 1.940721 35 1 0 -0.139139 -2.106817 -1.696464 36 1 0 -1.790164 -2.680211 -1.376181 37 1 0 -0.406774 -3.491951 -0.619615 38 1 0 -1.040634 1.219546 -1.328202 39 1 0 -2.795518 0.044849 -2.527635 40 1 0 -5.988118 -1.410017 0.963761 41 1 0 -5.199824 -0.323417 -3.118375 42 1 0 -3.530544 2.262007 2.282781 43 1 0 3.076459 -1.352355 3.208769 44 1 0 -2.679256 4.499914 -1.122535 45 1 0 5.103993 -0.963438 2.277075 46 1 0 3.078123 -0.091601 -1.407393 47 1 0 7.235363 -0.249660 1.287346 48 1 0 5.232008 0.623818 -2.417348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429696 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609339 4.267314 6.290231 0.000000 5 N 5.067176 3.588735 6.182384 2.933906 0.000000 6 N 2.560304 5.325220 8.705472 3.118440 4.789065 7 N 5.928303 4.715976 6.529376 2.780365 1.349052 8 N 7.147284 4.921913 6.333151 4.780967 2.188577 9 N 9.349273 12.824659 15.766288 9.521549 11.043420 10 C 3.857274 2.896125 5.667769 1.402481 2.473289 11 C 2.832783 3.102000 6.358982 2.388754 3.834211 12 C 3.665166 2.951436 6.380927 2.403801 1.447121 13 C 5.008010 2.370424 4.134501 2.416697 2.905429 14 C 3.915747 4.115200 6.383973 2.805292 5.017810 15 C 1.748805 4.142444 7.825306 3.020229 4.295548 16 C 5.219489 1.351960 3.588067 3.733348 3.453298 17 C 6.246459 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244202 9.960373 4.387902 5.634487 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389497 4.108641 2.352991 4.132009 4.657514 21 C 5.947484 3.766780 6.059007 4.199024 1.342021 22 C 1.712040 5.994185 10.134329 5.132092 5.852640 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619454 11.117261 5.178565 6.582128 25 C 7.068132 5.334261 6.576528 4.018177 2.086736 26 C 4.704933 8.708732 12.420809 6.546527 7.712737 27 C 4.969416 8.042183 11.055179 4.889860 6.651059 28 C 6.078749 9.981179 13.522840 7.464896 8.725748 29 C 6.287355 9.403343 12.274994 6.057904 7.799608 30 C 6.764200 10.298893 13.462025 7.259757 8.769402 31 C 8.189406 11.688181 14.720729 8.483567 10.004313 32 H 2.771393 2.348801 6.057479 3.301219 4.101922 33 H 3.280618 3.887446 7.436181 2.584528 2.072618 34 H 3.389952 2.297506 6.352437 3.351280 2.058500 35 H 4.375210 4.966547 6.945477 2.513159 5.177911 36 H 4.787015 3.935427 5.451726 3.087199 5.164520 37 H 3.825636 4.626631 7.066658 3.836229 5.931731 38 H 5.200439 4.596662 6.393546 0.976308 2.442042 39 H 6.453102 4.490037 4.496948 2.319052 3.863003 40 H 6.926579 2.570928 2.606773 5.836015 5.193560 41 H 8.345132 5.192463 2.595223 4.753359 5.457926 42 H 5.849378 3.383245 6.078184 4.871255 2.131551 43 H 2.448004 6.803281 11.093053 6.176060 6.675347 44 H 8.004590 6.337524 7.070035 4.613901 3.127819 45 H 4.437426 8.683920 12.658480 7.045905 7.964129 46 H 4.894126 7.420159 10.130455 3.957479 5.991296 47 H 6.781159 10.840307 14.517086 8.505240 9.634623 48 H 7.110466 9.880890 12.394880 6.211218 8.102340 6 7 8 9 10 6 N 0.000000 7 N 5.075249 0.000000 8 N 6.943205 2.253878 0.000000 9 N 7.604908 10.649749 12.646645 0.000000 10 C 3.219256 2.972023 4.483811 10.356543 0.000000 11 C 2.491624 4.450358 5.925626 10.037114 1.560273 12 C 3.559368 2.423658 3.604913 10.388248 1.545674 13 C 4.661392 3.413869 4.376348 11.801158 1.533379 14 C 3.018145 5.374790 7.004021 10.082897 2.548136 15 C 1.296869 4.883673 6.482077 8.863833 2.551679 16 C 5.512248 4.289395 4.633357 12.901388 2.575429 17 C 5.488156 3.708497 4.706830 12.195257 2.545518 18 C 1.375774 5.972042 7.737533 6.862069 4.427309 19 C 6.842446 5.211715 5.176930 14.199030 3.864643 20 C 6.823318 4.731890 5.241005 13.549753 3.840559 21 C 6.034897 2.196816 1.321802 12.236068 3.590119 22 C 2.312932 6.458258 7.927787 7.773211 4.804133 23 C 7.385945 5.372558 5.440121 14.471864 4.330072 24 C 2.450605 6.680078 8.580338 5.392703 5.532516 25 C 6.384523 1.323087 1.352011 11.690984 4.115689 26 C 3.739419 7.861131 9.653389 4.830702 6.822482 27 C 2.824105 6.474534 8.554525 4.833492 5.585305 28 C 4.872733 8.713919 10.574419 3.508789 7.917999 29 C 4.208613 7.481742 9.577985 3.511396 6.876274 30 C 5.065917 8.549019 10.544626 2.591322 7.946828 31 C 6.460889 9.677997 11.679453 1.162226 9.263456 32 H 3.327502 4.964099 6.078906 10.930897 2.143352 33 H 2.938308 2.724913 4.166428 9.406330 2.157392 34 H 4.033138 3.299797 3.917392 11.065452 2.192925 35 H 2.781684 5.276705 7.148634 9.291618 2.821196 36 H 4.054892 5.497570 6.954002 11.043144 2.762620 37 H 3.255127 6.380667 7.965200 10.132131 3.498291 38 H 3.768593 1.929497 4.057503 9.674591 1.931998 39 H 5.257671 3.566158 4.957492 11.490985 2.703491 40 H 7.575246 6.042993 5.723356 15.039017 4.727937 41 H 7.566267 5.314555 5.836399 13.961736 4.710895 42 H 6.384220 3.225916 2.150316 12.845379 3.996790 43 H 3.356427 7.315081 8.668765 7.745568 5.823338 44 H 7.090839 2.102299 2.147998 11.852420 4.950900 45 H 4.102831 8.278029 9.914022 5.632544 7.118162 46 H 2.440294 5.727353 7.887530 5.655249 4.797837 47 H 5.840383 9.665756 11.451735 3.488294 8.899690 48 H 4.838607 7.615528 9.771272 3.493146 7.201163 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073056 0.000000 15 C 1.504125 2.897434 3.867081 2.484244 0.000000 16 C 3.160178 3.095921 1.394631 3.835539 4.483665 17 C 3.561487 3.641034 1.396141 3.619531 4.909841 18 C 3.670600 4.426045 5.897964 4.273204 2.218128 19 C 4.437573 4.399697 2.449942 4.853221 5.820331 20 C 4.735575 4.805625 2.440473 4.677081 6.161659 21 C 4.891460 2.532061 3.598406 6.105727 5.422875 22 C 3.911294 4.562964 6.182744 4.754440 2.436714 23 C 5.066979 5.086934 2.796814 5.184274 6.521188 24 C 4.933703 5.541857 7.031342 5.322294 3.580265 25 C 5.633432 3.472645 4.210863 6.556345 6.140183 26 C 6.164229 6.683942 8.327724 6.595191 4.727007 27 C 5.209021 5.782326 7.038336 5.364716 4.113999 28 C 7.353670 7.807370 9.428239 7.668041 5.973053 29 C 6.570412 7.048155 8.306561 6.634666 5.499053 30 C 7.533870 7.971832 9.424647 7.690672 6.301444 31 C 8.907997 9.292712 10.722748 8.996084 7.712097 32 H 1.094844 2.820160 2.626107 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139811 2.572799 34 H 2.759255 1.090128 2.832358 4.230107 3.105965 35 H 2.161734 4.170159 3.545012 1.090882 2.736350 36 H 2.170846 4.236475 2.701117 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093087 2.718688 38 H 3.217682 2.404609 2.736252 3.770823 3.740951 39 H 3.745769 3.873550 2.128160 3.619626 4.933520 40 H 5.150479 5.082989 3.426069 5.634572 6.461603 41 H 5.618418 5.715290 3.426151 5.379806 7.019850 42 H 5.078493 2.872596 3.902537 6.380361 5.604073 43 H 4.946264 5.440423 7.184146 5.796173 3.496988 44 H 6.482182 4.455503 5.010322 7.272176 6.979244 45 H 6.352378 6.866867 8.598696 6.902092 4.858296 46 H 4.551358 5.175811 6.187543 4.603099 3.701591 47 H 8.295141 8.713895 10.414649 8.643554 6.871713 48 H 7.033053 7.476999 8.553850 6.964465 6.129801 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631430 6.808189 0.000000 19 C 1.384398 2.782244 7.990190 0.000000 20 C 2.756989 1.390824 8.142454 2.423808 0.000000 21 C 3.718770 4.289148 6.805329 4.477667 4.968738 22 C 6.647585 7.285145 1.372732 7.999155 8.549679 23 C 2.367948 2.385953 8.638689 1.386738 1.385789 24 C 7.903132 7.785803 1.469627 9.254274 9.154414 25 C 4.860632 4.329579 7.236787 5.528376 5.054225 26 C 9.117120 9.144840 2.510092 10.482223 10.509841 27 C 8.096674 7.560321 2.478797 9.398655 8.932498 28 C 10.309850 10.136083 3.778534 11.667603 11.514238 29 C 9.415973 8.726886 3.758259 10.700797 10.088631 30 C 10.449947 9.954944 4.270776 11.773051 11.329250 31 C 11.794326 11.171402 5.699850 13.102931 12.535938 32 H 2.737396 3.839852 4.307185 3.962918 4.804895 33 H 4.134195 4.488567 3.601261 5.466091 5.744530 34 H 2.891743 4.130851 4.753272 4.170997 5.125716 35 H 4.567325 3.837762 4.079399 5.587896 4.992997 36 H 3.379384 2.987604 5.339378 4.159424 3.834427 37 H 4.550625 4.618770 4.296376 5.510378 5.565372 38 H 4.019970 2.912288 4.911661 5.076963 4.231231 39 H 3.349931 1.084243 6.597690 3.866395 2.150147 40 H 2.152639 3.865559 8.641966 1.083364 3.409746 41 H 3.840968 2.165672 8.912690 3.399011 1.084077 42 H 3.642315 4.776937 7.076963 4.328111 5.335278 43 H 7.565513 8.324495 2.218383 8.906208 9.575589 44 H 5.748812 4.880639 7.944473 6.311230 5.510753 45 H 9.243475 9.539266 2.743507 10.610724 10.878081 46 H 7.329181 6.596440 2.663009 8.586586 7.957596 47 H 11.243770 11.168052 4.655574 12.610179 12.544840 48 H 9.753695 8.807074 4.626348 10.983859 10.135805 21 22 23 24 25 21 C 0.000000 22 C 6.858899 0.000000 23 C 5.029447 8.838363 0.000000 24 C 7.792710 2.538749 9.790580 0.000000 25 C 2.086392 7.652491 5.590146 7.922799 0.000000 26 C 8.851467 3.030382 11.093131 1.402083 9.054748 27 C 7.932863 3.772501 9.743934 1.401797 7.706265 28 C 9.882285 4.412785 12.194786 2.423614 9.871154 29 C 9.065829 4.954894 10.976526 2.423714 8.645800 30 C 9.984424 5.218407 12.147795 2.801384 9.689627 31 C 11.207955 6.623963 13.417134 4.230479 10.762088 32 H 4.929248 4.214138 4.829347 5.685352 6.023687 33 H 3.208718 3.810408 6.127885 4.617435 3.868193 34 H 2.646814 4.573968 5.115604 6.012505 4.133024 35 H 6.381462 4.856456 5.739520 4.877830 6.504309 36 H 6.127302 5.779528 4.326221 6.384544 6.556117 37 H 6.989256 4.637765 5.936941 5.353144 7.576929 38 H 3.679766 5.651077 5.130344 5.594552 3.147516 39 H 4.684808 7.266106 3.374203 7.405885 4.285859 40 H 4.982225 8.499908 2.161475 9.969973 6.270090 41 H 5.760718 9.423301 2.143365 9.828747 5.529073 42 H 1.081261 6.923718 5.118586 8.181041 3.146171 43 H 7.594839 1.080574 9.809185 2.948015 8.457023 44 H 3.131719 8.474567 6.179273 8.489522 1.081295 45 H 9.020125 2.735100 11.339434 2.163380 9.450477 46 H 7.311642 4.032211 8.834475 2.144710 6.978011 47 H 10.745436 5.075566 13.187403 3.407526 10.794271 48 H 9.380033 5.896474 11.127650 3.407679 8.730815 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453048 1.429096 32 H 6.806682 6.132899 8.072655 7.511246 8.386434 33 H 5.708252 4.907804 6.802912 6.144479 6.995962 34 H 7.046340 6.460900 8.261846 7.767172 8.585688 35 H 6.210605 4.666848 7.148846 5.851374 7.000132 36 H 7.675820 6.348588 8.731779 7.586127 8.698035 37 H 6.506459 5.547115 7.602819 6.796240 7.734575 38 H 6.923522 5.234045 7.772245 6.307275 7.508892 39 H 8.794296 7.001031 9.677531 8.075060 9.362677 40 H 11.139095 10.223024 12.373530 11.552608 12.568871 41 H 11.209040 9.477012 12.140734 10.555269 11.848424 42 H 9.171613 8.483592 10.283679 9.673250 10.517217 43 H 2.924593 4.318397 4.259794 5.319262 5.300343 44 H 9.620317 8.122429 10.324555 8.939415 10.016448 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871947 2.149479 3.399065 47 H 2.147625 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311734 3.267957 0.000000 34 H 9.946173 2.606810 1.780840 0.000000 35 H 8.241622 3.058889 4.236010 4.729364 0.000000 36 H 9.976007 2.501620 4.708850 4.530438 1.776864 37 H 9.043375 2.479589 4.850441 4.872739 1.774776 38 H 8.674174 4.031669 2.578970 3.457737 3.465977 39 H 10.510399 4.294654 4.522940 4.587786 3.518076 40 H 13.925522 4.492717 6.144090 4.650084 6.463195 41 H 12.992155 5.782404 6.599055 6.127680 5.550935 42 H 11.787551 4.886528 3.596468 2.547340 6.813416 43 H 6.635378 5.148400 4.650936 5.354862 5.913594 44 H 10.991192 6.956143 4.760830 5.185096 7.101442 45 H 4.581250 6.840240 5.913404 7.066142 6.677332 46 H 4.599562 5.560266 4.419342 5.953957 3.807287 47 H 2.671930 8.952785 7.692703 9.102614 8.169175 48 H 2.674016 8.039518 6.635917 8.292922 6.068382 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971423 4.806463 0.000000 39 H 3.124506 4.674997 2.428615 0.000000 40 H 4.971070 6.163841 6.053536 4.949664 0.000000 41 H 4.496165 6.265520 4.783755 2.503054 4.297202 42 H 6.390809 7.161696 4.508390 5.347537 4.611209 43 H 6.816816 5.600653 6.644489 8.326982 9.338627 44 H 7.239408 8.323883 3.672628 4.672840 7.087206 45 H 7.988929 6.719579 7.451167 9.300761 11.178514 46 H 5.513809 4.932290 4.323140 5.981072 9.463473 47 H 9.719161 8.517700 8.802942 10.735892 13.278238 48 H 7.830168 7.208832 6.394308 8.049133 11.893680 41 42 43 44 45 41 H 0.000000 42 H 6.216382 0.000000 43 H 10.468444 7.587724 0.000000 44 H 5.796651 4.162824 9.281030 0.000000 45 H 11.648569 9.217308 2.264996 10.098740 0.000000 46 H 8.456099 7.926622 4.785233 7.369571 4.294130 47 H 13.192789 11.099735 4.712142 11.254584 2.455968 48 H 10.498181 10.077559 6.340729 8.904424 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757834 0.0627615 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8185442761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1633 1438. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2925 1154. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 -0.000001239 -0.000001047 2 9 0.000000106 -0.000001080 -0.000000405 3 9 -0.000000071 0.000000280 -0.000000158 4 8 -0.000000121 0.000000582 0.000000048 5 7 -0.000000143 -0.000000644 0.000001260 6 7 0.000000224 -0.000000070 -0.000000495 7 7 -0.000000107 0.000000138 0.000001458 8 7 -0.000000107 -0.000000413 0.000001879 9 7 -0.000000121 0.000001346 0.000000125 10 6 0.000000168 -0.000000100 0.000000236 11 6 0.000000094 -0.000000124 -0.000000605 12 6 -0.000000015 -0.000000522 0.000000404 13 6 -0.000000039 0.000000123 -0.000000260 14 6 0.000000125 0.000000311 -0.000001243 15 6 0.000000068 -0.000000355 -0.000000507 16 6 -0.000000016 -0.000000545 0.000000114 17 6 -0.000000057 0.000000677 0.000000056 18 6 -0.000000036 -0.000000359 -0.000000604 19 6 0.000000064 -0.000000389 -0.000000251 20 6 -0.000000256 0.000000715 0.000000101 21 6 0.000000105 -0.000000983 0.000001476 22 6 0.000000326 -0.000001073 -0.000000677 23 6 0.000000188 0.000000297 -0.000000259 24 6 0.000000076 -0.000000033 -0.000000448 25 6 -0.000000452 0.000000042 0.000002195 26 6 0.000000145 -0.000000320 -0.000000531 27 6 -0.000000100 0.000000647 -0.000000214 28 6 -0.000000034 -0.000000065 -0.000000267 29 6 -0.000000070 0.000000996 0.000000021 30 6 -0.000000003 0.000000711 -0.000000213 31 6 -0.000000133 0.000001028 0.000000002 32 1 0.000000185 -0.000000642 -0.000000892 33 1 -0.000000052 -0.000000553 0.000000595 34 1 0.000000039 -0.000001160 0.000000337 35 1 0.000000052 0.000000860 -0.000000994 36 1 0.000000067 0.000000601 -0.000001219 37 1 0.000000132 0.000000292 -0.000001676 38 1 -0.000000090 0.000000618 0.000000717 39 1 -0.000000083 0.000001086 0.000000231 40 1 0.000000137 -0.000000845 -0.000000365 41 1 -0.000000131 0.000001250 0.000000153 42 1 -0.000000127 -0.000001325 0.000001441 43 1 0.000000253 -0.000001424 -0.000000808 44 1 -0.000000298 0.000000365 0.000002431 45 1 0.000000146 -0.000000886 -0.000000674 46 1 -0.000000046 0.000000896 -0.000000130 47 1 0.000000088 -0.000000239 -0.000000429 48 1 -0.000000169 0.000001530 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 RMS 0.000000674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000050 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 DE= 1.05D-11 DEPred=-1.48D-11 R=-7.05D-01 Trust test=-7.05D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00229 0.00287 0.00317 0.00539 Eigenvalues --- 0.00651 0.00982 0.01259 0.01479 0.01502 Eigenvalues --- 0.01807 0.01896 0.02009 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02171 0.02176 0.02183 Eigenvalues --- 0.02195 0.02210 0.02213 0.02237 0.02244 Eigenvalues --- 0.02250 0.02270 0.02280 0.02307 0.02450 Eigenvalues --- 0.02467 0.02519 0.02891 0.03510 0.03917 Eigenvalues --- 0.04851 0.04922 0.05516 0.05559 0.05634 Eigenvalues --- 0.05716 0.05865 0.06102 0.06559 0.06666 Eigenvalues --- 0.07364 0.08164 0.08370 0.09241 0.12931 Eigenvalues --- 0.14198 0.15086 0.15273 0.15970 0.15983 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16056 0.16076 0.16210 0.16839 0.17491 Eigenvalues --- 0.18059 0.18985 0.20238 0.21813 0.22086 Eigenvalues --- 0.22533 0.22729 0.23229 0.23876 0.24055 Eigenvalues --- 0.24565 0.24678 0.24784 0.25003 0.25030 Eigenvalues --- 0.25126 0.25662 0.25849 0.26650 0.27232 Eigenvalues --- 0.27817 0.29159 0.29401 0.31085 0.31369 Eigenvalues --- 0.32292 0.33096 0.33871 0.34444 0.34534 Eigenvalues --- 0.34539 0.34617 0.34788 0.35063 0.35310 Eigenvalues --- 0.35405 0.35421 0.35469 0.35538 0.35561 Eigenvalues --- 0.35603 0.35652 0.35828 0.35953 0.36055 Eigenvalues --- 0.36302 0.40952 0.41824 0.42484 0.42661 Eigenvalues --- 0.43032 0.44187 0.44999 0.45704 0.46384 Eigenvalues --- 0.46730 0.46860 0.47552 0.47663 0.47733 Eigenvalues --- 0.48949 0.49768 0.49806 0.51187 0.52602 Eigenvalues --- 0.53587 0.53922 0.55923 0.57066 0.61091 Eigenvalues --- 0.63583 0.66735 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.15668446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42701 0.57299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 -0.00000 -0.00000 0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 -0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 -0.00000 0.00000 2.49784 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 -0.00000 0.00000 2.19629 R16 2.94849 -0.00000 -0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 -0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 -0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 -0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 -0.00000 0.00000 0.00000 2.59409 R33 2.77719 -0.00000 -0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R39 2.04199 -0.00000 0.00000 -0.00000 0.00000 2.04199 R40 2.64955 0.00000 -0.00000 0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 -0.00000 0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 -0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R48 2.04997 0.00000 0.00000 -0.00000 0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.923261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722664 2.571857 2 9 0 -3.563212 -1.079034 1.751150 3 9 0 -7.003421 -1.085904 -1.415169 4 8 0 -0.861049 0.261823 -1.267192 5 7 0 -2.107421 2.032401 0.712560 6 7 0 1.542998 -1.031351 0.240429 7 7 0 -1.803217 2.730189 -0.401216 8 7 0 -3.486654 3.731690 0.713683 9 7 0 8.625025 0.979080 -1.666840 10 6 0 -1.548491 -0.219667 -0.143562 11 6 0 -0.888589 -1.574665 0.260126 12 6 0 -1.410701 0.799486 1.010321 13 6 0 -3.027495 -0.455813 -0.472251 14 6 0 -0.801806 -2.523282 -0.936542 15 6 0 0.472857 -1.397994 0.874654 16 6 0 -3.961874 -0.871111 0.476147 17 6 0 -3.506023 -0.266416 -1.770076 18 6 0 2.642430 -0.977842 1.065741 19 6 0 -5.299027 -1.089463 0.191712 20 6 0 -4.839471 -0.473298 -2.106982 21 6 0 -3.113894 2.640289 1.359479 22 6 0 2.393891 -1.320051 2.371694 23 6 0 -5.716081 -0.881635 -1.114395 24 6 0 3.935413 -0.568209 0.499879 25 6 0 -2.660011 3.737380 -0.356159 26 6 0 5.118496 -0.610041 1.251145 27 6 0 3.993896 -0.121254 -0.827466 28 6 0 6.324517 -0.212804 0.699312 29 6 0 5.195580 0.277604 -1.389821 30 6 0 6.370479 0.235307 -0.628201 31 6 0 7.613582 0.645422 -1.201625 32 1 0 -1.537099 -2.017813 1.022843 33 1 0 -0.349856 1.024248 1.148835 34 1 0 -1.820090 0.405592 1.940712 35 1 0 -0.139138 -2.106836 -1.696455 36 1 0 -1.790168 -2.680219 -1.376174 37 1 0 -0.406785 -3.491965 -0.619600 38 1 0 -1.040631 1.219530 -1.328216 39 1 0 -2.795523 0.044829 -2.527637 40 1 0 -5.988119 -1.410002 0.963777 41 1 0 -5.199832 -0.323433 -3.118369 42 1 0 -3.530528 2.262028 2.282767 43 1 0 3.076461 -1.352370 3.208768 44 1 0 -2.679237 4.499907 -1.122567 45 1 0 5.104004 -0.963524 2.277048 46 1 0 3.078105 -0.091519 -1.407363 47 1 0 7.235371 -0.249727 1.287326 48 1 0 5.231986 0.623917 -2.417313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609348 4.267314 6.290231 0.000000 5 N 5.067189 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325216 8.705472 3.118439 4.789054 7 N 5.928315 4.715977 6.529378 2.780364 1.349053 8 N 7.147298 4.921917 6.333157 4.780967 2.188577 9 N 9.349272 12.824649 15.766288 9.521543 11.043389 10 C 3.857280 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665178 2.951436 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915741 4.115204 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020232 4.295547 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246462 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244198 9.960373 4.387904 5.634482 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947498 3.766784 6.059011 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132100 5.852647 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619448 11.117261 5.178565 6.582115 25 C 7.068145 5.334264 6.576533 4.018177 2.086736 26 C 4.704933 8.708732 12.420811 6.546535 7.712746 27 C 4.969415 8.042169 11.055176 4.889846 6.651014 28 C 6.078748 9.981177 13.522842 7.464902 8.725749 29 C 6.287353 9.403329 12.274992 6.057891 7.799561 30 C 6.764199 10.298885 13.462025 7.259753 8.769377 31 C 8.189405 11.688171 14.720729 8.483561 10.004285 32 H 2.771391 2.348802 6.057478 3.301219 4.101924 33 H 3.280633 3.887446 7.436180 2.584530 2.072618 34 H 3.389964 2.297504 6.352434 3.351280 2.058501 35 H 4.375202 4.966552 6.945488 2.513159 5.177912 36 H 4.787011 3.935433 5.451731 3.087191 5.164518 37 H 3.825626 4.626631 7.066658 3.836229 5.931731 38 H 5.200449 4.596663 6.393548 0.976308 2.442041 39 H 6.453105 4.490037 4.496949 2.319051 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193560 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849392 3.383250 6.078187 4.871257 2.131552 43 H 2.448005 6.803280 11.093053 6.176069 6.675355 44 H 8.004603 6.337527 7.070040 4.613900 3.127819 45 H 4.437426 8.683925 12.658483 7.045919 7.964161 46 H 4.894125 7.420140 10.130450 3.957452 5.991226 47 H 6.781159 10.840308 14.517089 8.505249 9.634637 48 H 7.110465 9.880872 12.394876 6.211196 8.102273 6 7 8 9 10 6 N 0.000000 7 N 5.075238 0.000000 8 N 6.943193 2.253878 0.000000 9 N 7.604908 10.649715 12.646602 0.000000 10 C 3.219252 2.972023 4.483812 10.356535 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559359 2.423658 3.604913 10.388226 1.545674 13 C 4.661390 3.413870 4.376352 11.801152 1.533380 14 C 3.018149 5.374789 7.004023 10.082907 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512246 4.289397 4.633362 12.901381 2.575429 17 C 5.488157 3.708499 4.706834 12.195255 2.545518 18 C 1.375774 5.972038 7.737526 6.862069 4.427308 19 C 6.842445 5.211716 5.176936 14.199025 3.864644 20 C 6.823318 4.731892 5.241010 13.549753 3.840560 21 C 6.034886 2.196816 1.321802 12.236031 3.590121 22 C 2.312933 6.458265 7.927793 7.773210 4.804137 23 C 7.385945 5.372559 5.440127 14.471862 4.330072 24 C 2.450605 6.680065 8.580322 5.392703 5.532513 25 C 6.384512 1.323087 1.352011 11.690943 4.115689 26 C 3.739417 7.861142 9.653399 4.830702 6.822486 27 C 2.824107 6.474484 8.554470 4.833492 5.585290 28 C 4.872732 8.713921 10.574418 3.508789 7.918001 29 C 4.208615 7.481689 9.577924 3.511396 6.876259 30 C 5.065917 8.548993 10.544592 2.591322 7.946821 31 C 6.460889 9.677966 11.679414 1.162226 9.263448 32 H 3.327503 4.964100 6.078909 10.930898 2.143352 33 H 2.938296 2.724913 4.166426 9.406305 2.157392 34 H 4.033129 3.299797 3.917393 11.065431 2.192924 35 H 2.781685 5.276705 7.148638 9.291626 2.821198 36 H 4.054894 5.497565 6.954003 11.043152 2.762617 37 H 3.255138 6.380666 7.965201 10.132154 3.498290 38 H 3.768587 1.929496 4.057503 9.674575 1.931998 39 H 5.257672 3.566159 4.957496 11.490984 2.703490 40 H 7.575245 6.042995 5.723362 15.039011 4.727938 41 H 7.566269 5.314557 5.836405 13.961739 4.710895 42 H 6.384211 3.225917 2.150315 12.845343 3.996793 43 H 3.356427 7.315089 8.668772 7.745565 5.823342 44 H 7.090828 2.102299 2.147998 11.852375 4.950901 45 H 4.102827 8.278063 9.914059 5.632544 7.118172 46 H 2.440298 5.727274 7.887447 5.655249 4.797812 47 H 5.840381 9.665772 11.451750 3.488294 8.899696 48 H 4.838609 7.615452 9.771186 3.493146 7.201142 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897432 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853225 5.820330 20 C 4.735576 4.805625 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598409 6.105730 5.422874 22 C 3.911294 4.562970 6.182747 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541847 7.031341 5.322298 3.580265 25 C 5.633433 3.472645 4.210866 6.556346 6.140182 26 C 6.164227 6.683949 8.327728 6.595183 4.727006 27 C 5.209023 5.782291 7.038326 5.364736 4.114000 28 C 7.353669 7.807371 9.428241 7.668037 5.973052 29 C 6.570414 7.048120 8.306551 6.634686 5.499054 30 C 7.533870 7.971814 9.424642 7.690680 6.301444 31 C 8.907997 9.292692 10.722743 8.996094 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105963 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634577 6.461602 41 H 5.618418 5.715290 3.426151 5.379809 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604073 43 H 4.946264 5.440430 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352373 6.866891 8.598703 6.902072 4.858292 46 H 4.551362 5.175757 6.187527 4.603135 3.701594 47 H 8.295139 8.713905 10.414653 8.643544 6.871712 48 H 7.033056 7.476950 8.553836 6.964495 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289151 6.805323 4.477670 4.968742 22 C 6.647586 7.285148 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785803 1.469627 9.254272 9.154415 25 C 4.860635 4.329582 7.236781 5.528379 5.054230 26 C 9.117121 9.144844 2.510091 10.482225 10.509845 27 C 8.096664 7.560315 2.478797 9.398647 8.932496 28 C 10.309850 10.136087 3.778534 11.667603 11.514242 29 C 9.415962 8.726880 3.758258 10.700789 10.088629 30 C 10.449941 9.954943 4.270775 11.773047 11.329250 31 C 11.794320 11.171401 5.699850 13.102926 12.535938 32 H 2.737396 3.839850 4.307184 3.962918 4.804893 33 H 4.134195 4.488568 3.601256 5.466090 5.744530 34 H 2.891740 4.130849 4.753267 4.170994 5.125714 35 H 4.567332 3.837770 4.079396 5.587904 4.993006 36 H 3.379390 2.987601 5.339378 4.159431 3.834427 37 H 4.550625 4.618769 4.296382 5.510379 5.565371 38 H 4.019971 2.912290 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642320 4.776941 7.076957 4.328115 5.335282 43 H 7.565513 8.324499 2.218383 8.906208 9.575592 44 H 5.748816 4.880643 7.944467 6.311235 5.510758 45 H 9.243481 9.539274 2.743505 10.610728 10.878086 46 H 7.329166 6.596429 2.663010 8.586575 7.957590 47 H 11.243773 11.168058 4.655574 12.610181 12.544845 48 H 9.753680 8.807066 4.626348 10.983848 10.135800 21 22 23 24 25 21 C 0.000000 22 C 6.858904 0.000000 23 C 5.029451 8.838364 0.000000 24 C 7.792695 2.538749 9.790579 0.000000 25 C 2.086392 7.652497 5.590151 7.922784 0.000000 26 C 8.851476 3.030382 11.093133 1.402083 9.054759 27 C 7.932813 3.772499 9.743929 1.401797 7.706210 28 C 9.882285 4.412785 12.194788 2.423614 9.871155 29 C 9.065776 4.954892 10.976522 2.423714 8.645740 30 C 9.984395 5.218406 12.147793 2.801384 9.689596 31 C 11.207921 6.623961 13.417132 4.230478 10.762051 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810416 6.127884 4.617422 3.868192 34 H 2.646815 4.573973 5.115602 6.012495 4.133025 35 H 6.381466 4.856450 5.739530 4.877830 6.504311 36 H 6.127304 5.779526 4.326226 6.384547 6.556115 37 H 6.989258 4.637762 5.936941 5.353155 7.576929 38 H 3.679766 5.651084 5.130346 5.594547 3.147516 39 H 4.684810 7.266110 3.374203 7.405887 4.285862 40 H 4.982229 8.499907 2.161475 9.969970 6.270094 41 H 5.760721 9.423304 2.143365 9.828750 5.529078 42 H 1.081261 6.923723 5.118590 8.181027 3.146171 43 H 7.594846 1.080574 9.809186 2.948014 8.457031 44 H 3.131719 8.474574 6.179278 8.489506 1.081295 45 H 9.020158 2.735102 11.339438 2.163379 9.450514 46 H 7.311569 4.032209 8.834467 2.144710 6.977927 47 H 10.745450 5.075567 13.187406 3.407526 10.794288 48 H 9.379959 5.896472 11.127644 3.407679 8.730729 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806680 6.132902 8.072653 7.511249 8.386435 33 H 5.708261 4.907762 6.802913 6.144438 6.995941 34 H 7.046346 6.460868 8.261846 7.767140 8.585670 35 H 6.210593 4.666867 7.148838 5.851393 7.000137 36 H 7.675812 6.348604 8.731774 7.586144 8.698041 37 H 6.506451 5.547152 7.602819 6.796277 7.734594 38 H 6.923531 5.234015 7.772249 6.307245 7.508879 39 H 8.794302 7.001026 9.677535 8.075056 9.362678 40 H 11.139095 10.223016 12.373529 11.552600 12.568866 41 H 11.209045 9.477011 12.140739 10.555269 11.848427 42 H 9.171622 8.483545 10.283678 9.673200 10.517190 43 H 2.924594 4.318393 4.259794 5.319258 5.300340 44 H 9.620328 8.122371 10.324556 8.939351 10.016415 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311710 3.267959 0.000000 34 H 9.946153 2.606811 1.780840 0.000000 35 H 8.241629 3.058889 4.236008 4.729364 0.000000 36 H 9.976014 2.501622 4.708847 4.530437 1.776864 37 H 9.043396 2.479587 4.850441 4.872738 1.774776 38 H 8.674159 4.031669 2.578970 3.457737 3.465978 39 H 10.510399 4.294652 4.522940 4.587784 3.518083 40 H 13.925517 4.492717 6.144089 4.650081 6.463203 41 H 12.992158 5.782402 6.599056 6.127678 5.550945 42 H 11.787519 4.886533 3.596467 2.547343 6.813421 43 H 6.635376 5.148400 4.650945 5.354868 5.913587 44 H 10.991152 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840234 5.913434 7.066165 6.677307 46 H 4.599562 5.560271 4.419276 5.953909 3.807326 47 H 2.671930 8.952782 7.692715 9.102622 8.169161 48 H 2.674016 8.039522 6.635860 8.292878 6.068412 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124498 4.674995 2.428617 0.000000 40 H 4.971078 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390814 7.161699 4.508391 5.347540 4.611213 43 H 6.816814 5.600650 6.644497 8.326986 9.338625 44 H 7.239404 8.323883 3.672627 4.672843 7.087211 45 H 7.988910 6.719553 7.451188 9.300769 11.178517 46 H 5.513838 4.932348 4.323089 5.981062 9.463462 47 H 9.719150 8.517689 8.802953 10.735899 13.278239 48 H 7.830193 7.208883 6.394264 8.049125 11.893669 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468448 7.587731 0.000000 44 H 5.796657 4.162823 9.281038 0.000000 45 H 11.648574 9.217341 2.265002 10.098778 0.000000 46 H 8.456096 7.926555 4.785229 7.369483 4.294129 47 H 13.192796 11.099748 4.712144 11.254602 2.455969 48 H 10.498180 10.077490 6.340725 8.904331 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187195880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1621 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2836 2651. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000232 -0.000001251 -0.000000838 2 9 0.000000150 -0.000001095 -0.000000286 3 9 -0.000000019 0.000000295 -0.000000167 4 8 -0.000000079 0.000000574 0.000000224 5 7 -0.000000208 -0.000000435 0.000001264 6 7 0.000000066 -0.000000036 -0.000000570 7 7 -0.000000128 0.000000105 0.000001418 8 7 -0.000000216 -0.000000667 0.000002192 9 7 -0.000000152 0.000001316 0.000000132 10 6 -0.000000039 -0.000000031 0.000000010 11 6 0.000000073 -0.000000185 -0.000000733 12 6 0.000000020 -0.000000633 0.000000515 13 6 -0.000000007 0.000000055 -0.000000045 14 6 0.000000097 0.000000429 -0.000001183 15 6 0.000000134 -0.000000416 -0.000000666 16 6 0.000000082 -0.000000455 -0.000000286 17 6 -0.000000036 0.000000677 0.000000135 18 6 0.000000087 -0.000000393 -0.000000581 19 6 0.000000060 -0.000000416 -0.000000237 20 6 -0.000000066 0.000000774 0.000000027 21 6 -0.000000098 -0.000000844 0.000001510 22 6 0.000000162 -0.000001062 -0.000000685 23 6 -0.000000010 0.000000211 -0.000000093 24 6 0.000000084 -0.000000023 -0.000000417 25 6 -0.000000186 0.000000017 0.000002005 26 6 0.000000089 -0.000000329 -0.000000487 27 6 -0.000000044 0.000000631 -0.000000213 28 6 0.000000036 0.000000025 -0.000000370 29 6 -0.000000056 0.000000984 -0.000000063 30 6 -0.000000044 0.000000680 -0.000000146 31 6 -0.000000106 0.000001041 0.000000015 32 1 0.000000165 -0.000000613 -0.000000882 33 1 -0.000000007 -0.000000598 0.000000578 34 1 0.000000069 -0.000001074 0.000000332 35 1 0.000000030 0.000000829 -0.000000992 36 1 0.000000094 0.000000579 -0.000001205 37 1 0.000000171 0.000000277 -0.000001681 38 1 -0.000000135 0.000000601 0.000000709 39 1 -0.000000140 0.000001097 0.000000201 40 1 0.000000124 -0.000000838 -0.000000378 41 1 -0.000000140 0.000001255 0.000000126 42 1 -0.000000008 -0.000001342 0.000001306 43 1 0.000000225 -0.000001433 -0.000000780 44 1 -0.000000320 0.000000419 0.000002409 45 1 0.000000155 -0.000000841 -0.000000679 46 1 -0.000000073 0.000000867 -0.000000147 47 1 0.000000069 -0.000000224 -0.000000417 48 1 -0.000000158 0.000001495 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002409 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000020 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 93 DE= 1.82D-11 DEPred=-1.92D-11 R=-9.46D-01 Trust test=-9.46D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00127 0.00212 0.00298 0.00326 0.00537 Eigenvalues --- 0.00642 0.00983 0.01263 0.01462 0.01503 Eigenvalues --- 0.01806 0.01895 0.02016 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02183 Eigenvalues --- 0.02195 0.02210 0.02213 0.02238 0.02246 Eigenvalues --- 0.02251 0.02270 0.02281 0.02308 0.02450 Eigenvalues --- 0.02467 0.02518 0.02893 0.03521 0.03921 Eigenvalues --- 0.04872 0.04925 0.05524 0.05567 0.05636 Eigenvalues --- 0.05717 0.05863 0.06119 0.06562 0.06670 Eigenvalues --- 0.07336 0.08214 0.08373 0.09245 0.12922 Eigenvalues --- 0.14280 0.15065 0.15234 0.15970 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16056 0.16077 0.16211 0.16855 0.17491 Eigenvalues --- 0.18053 0.19035 0.20179 0.21769 0.22085 Eigenvalues --- 0.22534 0.22734 0.23244 0.23867 0.24079 Eigenvalues --- 0.24549 0.24681 0.24784 0.25009 0.25020 Eigenvalues --- 0.25133 0.25670 0.25850 0.26651 0.27332 Eigenvalues --- 0.27784 0.29175 0.29408 0.31069 0.31433 Eigenvalues --- 0.32299 0.33082 0.33898 0.34448 0.34533 Eigenvalues --- 0.34534 0.34620 0.34789 0.35126 0.35305 Eigenvalues --- 0.35404 0.35421 0.35466 0.35541 0.35571 Eigenvalues --- 0.35605 0.35658 0.35827 0.35945 0.36054 Eigenvalues --- 0.36306 0.40997 0.41826 0.42489 0.42568 Eigenvalues --- 0.43022 0.44145 0.45027 0.45709 0.46385 Eigenvalues --- 0.46747 0.46966 0.47595 0.47665 0.47746 Eigenvalues --- 0.48934 0.49800 0.49879 0.51196 0.52679 Eigenvalues --- 0.53577 0.53959 0.55950 0.57070 0.61199 Eigenvalues --- 0.63578 0.66691 1.26545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-8.15936920D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66789 0.33211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 0.00000 -0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 0.00000 2.53605 R10 2.45073 0.00000 -0.00000 0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 0.00000 -0.00000 0.00000 -0.00000 2.50027 R13 2.49784 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0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D98 -0.00259 0.00000 0.00000 -0.00000 0.00000 -0.00259 D99 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D100 3.13832 0.00000 0.00000 -0.00000 0.00000 3.13832 D101 -3.13586 -0.00000 -0.00000 -0.00000 -0.00000 -3.13586 D102 0.01416 -0.00000 -0.00000 0.00000 -0.00000 0.01416 D103 0.00494 0.00000 -0.00000 -0.00000 -0.00000 0.00494 D104 -3.12822 -0.00000 -0.00000 0.00000 -0.00000 -3.12822 D105 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D106 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D107 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D108 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D109 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D111 3.13084 -0.00000 0.00000 -0.00000 0.00000 3.13084 D112 -0.00680 0.00000 0.00000 -0.00000 0.00000 -0.00680 D113 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D114 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.609796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722658 2.571857 2 9 0 -3.563213 -1.079039 1.751147 3 9 0 -7.003419 -1.085905 -1.415175 4 8 0 -0.861048 0.261829 -1.267189 5 7 0 -2.107426 2.032401 0.712566 6 7 0 1.542999 -1.031350 0.240428 7 7 0 -1.803222 2.730191 -0.401208 8 7 0 -3.486662 3.731687 0.713691 9 7 0 8.625030 0.979066 -1.666845 10 6 0 -1.548491 -0.219665 -0.143561 11 6 0 -0.888588 -1.574662 0.260125 12 6 0 -1.410703 0.799487 1.010325 13 6 0 -3.027494 -0.455812 -0.472252 14 6 0 -0.801804 -2.523278 -0.936545 15 6 0 0.472857 -1.397992 0.874653 16 6 0 -3.961874 -0.871113 0.476145 17 6 0 -3.506021 -0.266412 -1.770076 18 6 0 2.642431 -0.977840 1.065740 19 6 0 -5.299026 -1.089466 0.191708 20 6 0 -4.839470 -0.473295 -2.106984 21 6 0 -3.113900 2.640285 1.359486 22 6 0 2.393891 -1.320046 2.371694 23 6 0 -5.716080 -0.881635 -1.114399 24 6 0 3.935414 -0.568208 0.499878 25 6 0 -2.660018 3.737381 -0.356149 26 6 0 5.118495 -0.610026 1.251149 27 6 0 3.993901 -0.121271 -0.827472 28 6 0 6.324516 -0.212793 0.699315 29 6 0 5.195586 0.277584 -1.389829 30 6 0 6.370482 0.235301 -0.628203 31 6 0 7.613586 0.645411 -1.201629 32 1 0 -1.537097 -2.017813 1.022841 33 1 0 -0.349859 1.024249 1.148840 34 1 0 -1.820092 0.405590 1.940715 35 1 0 -0.139137 -2.106829 -1.696458 36 1 0 -1.790166 -2.680215 -1.376177 37 1 0 -0.406782 -3.491960 -0.619605 38 1 0 -1.040632 1.219536 -1.328211 39 1 0 -2.795521 0.044835 -2.527636 40 1 0 -5.988119 -1.410007 0.963772 41 1 0 -5.199829 -0.323428 -3.118371 42 1 0 -3.530535 2.262021 2.282772 43 1 0 3.076461 -1.352365 3.208768 44 1 0 -2.679245 4.499910 -1.122556 45 1 0 5.104001 -0.963495 2.277057 46 1 0 3.078111 -0.091546 -1.407373 47 1 0 7.235369 -0.249705 1.287332 48 1 0 5.231994 0.623883 -2.417325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609345 4.267314 6.290231 0.000000 5 N 5.067185 3.588735 6.182383 2.933906 0.000000 6 N 2.560303 5.325218 8.705473 3.118439 4.789059 7 N 5.928311 4.715976 6.529377 2.780364 1.349053 8 N 7.147294 4.921916 6.333154 4.780967 2.188577 9 N 9.349273 12.824653 15.766288 9.521546 11.043401 10 C 3.857278 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665174 2.951436 6.380926 2.403802 1.447121 13 C 5.008013 2.370424 4.134501 2.416696 2.905429 14 C 3.915743 4.115203 6.383977 2.805291 5.017810 15 C 1.748805 4.142443 7.825306 3.020231 4.295547 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246461 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244200 9.960373 4.387904 5.634484 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657514 21 C 5.947494 3.766782 6.059009 4.199025 1.342021 22 C 1.712040 5.994185 10.134329 5.132098 5.852645 23 C 7.483443 3.589590 1.337698 4.990209 4.985157 24 C 3.977949 7.619450 11.117262 5.178566 6.582121 25 C 7.068141 5.334263 6.576531 4.018177 2.086736 26 C 4.704933 8.708733 12.420811 6.546533 7.712744 27 C 4.969415 8.042174 11.055178 4.889852 6.651030 28 C 6.078748 9.981178 13.522842 7.464901 8.725750 29 C 6.287354 9.403335 12.274993 6.057896 7.799578 30 C 6.764200 10.298888 13.462026 7.259755 8.769387 31 C 8.189406 11.688175 14.720730 8.483564 10.004296 32 H 2.771392 2.348802 6.057478 3.301219 4.101923 33 H 3.280628 3.887446 7.436180 2.584529 2.072618 34 H 3.389960 2.297504 6.352435 3.351280 2.058501 35 H 4.375204 4.966551 6.945485 2.513159 5.177912 36 H 4.787013 3.935432 5.451729 3.087193 5.164518 37 H 3.825629 4.626631 7.066658 3.836229 5.931731 38 H 5.200445 4.596663 6.393547 0.976308 2.442042 39 H 6.453104 4.490037 4.496949 2.319051 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193559 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849388 3.383248 6.078186 4.871257 2.131552 43 H 2.448004 6.803281 11.093053 6.176066 6.675354 44 H 8.004598 6.337526 7.070038 4.613901 3.127819 45 H 4.437426 8.683923 12.658482 7.045915 7.964151 46 H 4.894125 7.420147 10.130452 3.957462 5.991251 47 H 6.781159 10.840308 14.517088 8.505247 9.634634 48 H 7.110465 9.880879 12.394878 6.211205 8.102297 6 7 8 9 10 6 N 0.000000 7 N 5.075242 0.000000 8 N 6.943198 2.253878 0.000000 9 N 7.604908 10.649729 12.646619 0.000000 10 C 3.219253 2.972023 4.483812 10.356538 0.000000 11 C 2.491624 4.450357 5.925627 10.037114 1.560273 12 C 3.559362 2.423658 3.604913 10.388235 1.545674 13 C 4.661391 3.413870 4.376350 11.801155 1.533380 14 C 3.018147 5.374789 7.004022 10.082903 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512247 4.289396 4.633360 12.901384 2.575429 17 C 5.488157 3.708498 4.706833 12.195256 2.545518 18 C 1.375774 5.972040 7.737530 6.862069 4.427309 19 C 6.842446 5.211715 5.176934 14.199028 3.864644 20 C 6.823318 4.731891 5.241008 13.549754 3.840560 21 C 6.034891 2.196816 1.321802 12.236045 3.590121 22 C 2.312933 6.458263 7.927792 7.773210 4.804136 23 C 7.385946 5.372558 5.440124 14.471863 4.330072 24 C 2.450605 6.680071 8.580329 5.392703 5.532514 25 C 6.384517 1.323087 1.352011 11.690959 4.115689 26 C 3.739418 7.861139 9.653397 4.830702 6.822485 27 C 2.824106 6.474502 8.554490 4.833492 5.585296 28 C 4.872732 8.713922 10.574420 3.508789 7.918001 29 C 4.208614 7.481709 9.577946 3.511396 6.876265 30 C 5.065917 8.549003 10.544605 2.591322 7.946824 31 C 6.460889 9.677978 11.679429 1.162226 9.263451 32 H 3.327502 4.964099 6.078908 10.930897 2.143352 33 H 2.938301 2.724913 4.166426 9.406314 2.157392 34 H 4.033132 3.299797 3.917393 11.065439 2.192924 35 H 2.781684 5.276705 7.148637 9.291623 2.821198 36 H 4.054893 5.497566 6.954002 11.043148 2.762618 37 H 3.255135 6.380667 7.965201 10.132147 3.498290 38 H 3.768590 1.929497 4.057503 9.674581 1.931998 39 H 5.257672 3.566159 4.957495 11.490985 2.703490 40 H 7.575246 6.042994 5.723360 15.039014 4.727937 41 H 7.566268 5.314556 5.836403 13.961739 4.710895 42 H 6.384215 3.225917 2.150315 12.845357 3.996792 43 H 3.356427 7.315087 8.668771 7.745566 5.823341 44 H 7.090832 2.102299 2.147998 11.852393 4.950901 45 H 4.102828 8.278053 9.914048 5.632544 7.118169 46 H 2.440297 5.727302 7.887476 5.655249 4.797821 47 H 5.840381 9.665769 11.451747 3.488294 8.899694 48 H 4.838608 7.615479 9.771217 3.493146 7.201150 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835542 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426043 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853224 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598408 6.105729 5.422875 22 C 3.911294 4.562968 6.182746 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184277 6.521188 24 C 4.933703 5.541851 7.031342 5.322296 3.580265 25 C 5.633433 3.472645 4.210865 6.556346 6.140182 26 C 6.164228 6.683948 8.327727 6.595185 4.727006 27 C 5.209022 5.782304 7.038330 5.364729 4.114000 28 C 7.353669 7.807372 9.428241 7.668038 5.973052 29 C 6.570413 7.048132 8.306555 6.634679 5.499054 30 C 7.533870 7.971821 9.424645 7.690677 6.301444 31 C 8.907997 9.292700 10.722746 8.996090 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105964 35 H 2.161734 4.170159 3.545017 1.090882 2.736348 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770822 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933520 40 H 5.150480 5.082988 3.426069 5.634575 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902540 6.380365 5.604073 43 H 4.946264 5.440428 7.184148 5.796171 3.496988 44 H 6.482182 4.455503 5.010324 7.272176 6.979243 45 H 6.352375 6.866883 8.598701 6.902078 4.858293 46 H 4.551361 5.175776 6.187533 4.603122 3.701593 47 H 8.295140 8.713903 10.414652 8.643547 6.871712 48 H 7.033055 7.476968 8.553841 6.964485 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631429 6.808190 0.000000 19 C 1.384398 2.782244 7.990190 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718772 4.289150 6.805326 4.477669 4.968740 22 C 6.647586 7.285147 1.372732 7.999155 8.549681 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903131 7.785804 1.469627 9.254273 9.154416 25 C 4.860634 4.329581 7.236784 5.528378 5.054228 26 C 9.117121 9.144843 2.510091 10.482225 10.509844 27 C 8.096668 7.560318 2.478797 9.398650 8.932497 28 C 10.309850 10.136086 3.778534 11.667603 11.514242 29 C 9.415967 8.726883 3.758258 10.700793 10.088630 30 C 10.449944 9.954944 4.270775 11.773049 11.329251 31 C 11.794322 11.171402 5.699850 13.102929 12.535939 32 H 2.737396 3.839851 4.307184 3.962918 4.804894 33 H 4.134195 4.488567 3.601259 5.466091 5.744530 34 H 2.891741 4.130849 4.753269 4.170995 5.125714 35 H 4.567331 3.837768 4.079396 5.587903 4.993004 36 H 3.379388 2.987601 5.339377 4.159429 3.834427 37 H 4.550625 4.618769 4.296380 5.510378 5.565371 38 H 4.019971 2.912290 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641965 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642318 4.776939 7.076960 4.328114 5.335280 43 H 7.565513 8.324498 2.218383 8.906209 9.575591 44 H 5.748814 4.880642 7.944470 6.311233 5.510756 45 H 9.243479 9.539272 2.743506 10.610727 10.878085 46 H 7.329171 6.596434 2.663010 8.586579 7.957592 47 H 11.243773 11.168057 4.655574 12.610181 12.544844 48 H 9.753686 8.807069 4.626348 10.983852 10.135802 21 22 23 24 25 21 C 0.000000 22 C 6.858903 0.000000 23 C 5.029449 8.838364 0.000000 24 C 7.792701 2.538749 9.790580 0.000000 25 C 2.086392 7.652496 5.590149 7.922790 0.000000 26 C 8.851474 3.030382 11.093133 1.402083 9.054757 27 C 7.932831 3.772500 9.743932 1.401797 7.706230 28 C 9.882287 4.412785 12.194788 2.423614 9.871157 29 C 9.065795 4.954893 10.976524 2.423714 8.645762 30 C 9.984406 5.218406 12.147794 2.801384 9.689609 31 C 11.207934 6.623962 13.417133 4.230478 10.762065 32 H 4.929251 4.214137 4.829347 5.685352 6.023689 33 H 3.208717 3.810414 6.127884 4.617428 3.868192 34 H 2.646815 4.573972 5.115602 6.012499 4.133025 35 H 6.381465 4.856451 5.739528 4.877829 6.504311 36 H 6.127303 5.779527 4.326225 6.384545 6.556115 37 H 6.989257 4.637763 5.936941 5.353151 7.576929 38 H 3.679767 5.651082 5.130345 5.594549 3.147516 39 H 4.684809 7.266109 3.374203 7.405887 4.285862 40 H 4.982227 8.499908 2.161475 9.969971 6.270092 41 H 5.760720 9.423304 2.143365 9.828750 5.529076 42 H 1.081261 6.923722 5.118588 8.181033 3.146171 43 H 7.594845 1.080574 9.809186 2.948014 8.457029 44 H 3.131719 8.474572 6.179276 8.489513 1.081295 45 H 9.020148 2.735101 11.339437 2.163380 9.450503 46 H 7.311595 4.032209 8.834470 2.144710 6.977957 47 H 10.745447 5.075567 13.187406 3.407526 10.794284 48 H 9.379985 5.896472 11.127646 3.407679 8.730760 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429096 32 H 6.806680 6.132901 8.072653 7.511248 8.386434 33 H 5.708259 4.907777 6.802914 6.144453 6.995950 34 H 7.046345 6.460879 8.261847 7.767151 8.585677 35 H 6.210596 4.666860 7.148840 5.851386 7.000135 36 H 7.675814 6.348598 8.731775 7.586137 8.698038 37 H 6.506454 5.547140 7.602819 6.796265 7.734588 38 H 6.923529 5.234026 7.772248 6.307256 7.508885 39 H 8.794300 7.001029 9.677534 8.075058 9.362678 40 H 11.139095 10.223019 12.373530 11.552603 12.568868 41 H 11.209044 9.477012 12.140738 10.555270 11.848427 42 H 9.171620 8.483562 10.283680 9.673219 10.517201 43 H 2.924593 4.318394 4.259794 5.319259 5.300341 44 H 9.620326 8.122392 10.324558 8.939375 10.016428 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149479 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311719 3.267958 0.000000 34 H 9.946161 2.606810 1.780840 0.000000 35 H 8.241626 3.058889 4.236009 4.729364 0.000000 36 H 9.976011 2.501621 4.708848 4.530437 1.776864 37 H 9.043389 2.479587 4.850441 4.872739 1.774776 38 H 8.674165 4.031669 2.578970 3.457737 3.465978 39 H 10.510400 4.294652 4.522940 4.587785 3.518081 40 H 13.925519 4.492718 6.144089 4.650082 6.463201 41 H 12.992158 5.782403 6.599055 6.127678 5.550943 42 H 11.787532 4.886532 3.596467 2.547342 6.813420 43 H 6.635376 5.148399 4.650943 5.354867 5.913588 44 H 10.991168 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840236 5.913425 7.066158 6.677315 46 H 4.599562 5.560269 4.419299 5.953926 3.807312 47 H 2.671930 8.952783 7.692713 9.102620 8.169165 48 H 2.674016 8.039521 6.635880 8.292893 6.068401 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971418 4.806463 0.000000 39 H 3.124500 4.674995 2.428616 0.000000 40 H 4.971076 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390813 7.161698 4.508391 5.347539 4.611211 43 H 6.816815 5.600651 6.644495 8.326985 9.338626 44 H 7.239404 8.323883 3.672628 4.672842 7.087209 45 H 7.988916 6.719562 7.451181 9.300767 11.178516 46 H 5.513828 4.932329 4.323107 5.981066 9.463466 47 H 9.719153 8.517693 8.802950 10.735898 13.278239 48 H 7.830184 7.208866 6.394279 8.049128 11.893673 41 42 43 44 45 41 H 0.000000 42 H 6.216384 0.000000 43 H 10.468447 7.587730 0.000000 44 H 5.796655 4.162823 9.281037 0.000000 45 H 11.648573 9.217331 2.265000 10.098766 0.000000 46 H 8.456098 7.926579 4.785230 7.369514 4.294130 47 H 13.192794 11.099745 4.712143 11.254598 2.455969 48 H 10.498181 10.077515 6.340726 8.904364 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186022842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3489 3064. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3539 3002. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000258 -0.000001256 -0.000000818 2 9 0.000000141 -0.000001088 -0.000000299 3 9 -0.000000092 0.000000286 -0.000000183 4 8 -0.000000080 0.000000572 0.000000223 5 7 -0.000000412 -0.000000406 0.000001477 6 7 0.000000130 -0.000000007 -0.000000618 7 7 -0.000000019 0.000000067 0.000001286 8 7 -0.000000188 -0.000000825 0.000002340 9 7 -0.000000221 0.000001308 0.000000166 10 6 -0.000000118 -0.000000072 0.000000014 11 6 -0.000000008 -0.000000160 -0.000000760 12 6 0.000000032 -0.000000678 0.000000490 13 6 -0.000000105 0.000000044 -0.000000066 14 6 0.000000092 0.000000426 -0.000001201 15 6 0.000000153 -0.000000427 -0.000000632 16 6 0.000000133 -0.000000416 -0.000000407 17 6 0.000000074 0.000000657 0.000000290 18 6 0.000000008 -0.000000408 -0.000000589 19 6 0.000000125 -0.000000410 -0.000000166 20 6 -0.000000043 0.000000785 -0.000000013 21 6 -0.000000068 -0.000000801 0.000001478 22 6 0.000000162 -0.000001079 -0.000000645 23 6 -0.000000007 0.000000206 -0.000000059 24 6 0.000000131 -0.000000026 -0.000000388 25 6 -0.000000233 0.000000108 0.000001970 26 6 0.000000059 -0.000000365 -0.000000485 27 6 -0.000000100 0.000000638 -0.000000192 28 6 0.000000003 -0.000000061 -0.000000205 29 6 -0.000000181 0.000001017 -0.000000135 30 6 -0.000000137 0.000000658 -0.000000104 31 6 0.000000224 0.000001140 -0.000000140 32 1 0.000000185 -0.000000617 -0.000000881 33 1 0.000000017 -0.000000577 0.000000587 34 1 0.000000083 -0.000001067 0.000000307 35 1 0.000000030 0.000000826 -0.000000983 36 1 0.000000113 0.000000586 -0.000001194 37 1 0.000000172 0.000000271 -0.000001673 38 1 -0.000000121 0.000000616 0.000000700 39 1 -0.000000150 0.000001089 0.000000195 40 1 0.000000112 -0.000000834 -0.000000384 41 1 -0.000000161 0.000001254 0.000000095 42 1 0.000000041 -0.000001298 0.000001204 43 1 0.000000216 -0.000001430 -0.000000798 44 1 -0.000000311 0.000000427 0.000002387 45 1 0.000000164 -0.000000865 -0.000000710 46 1 -0.000000079 0.000000895 -0.000000142 47 1 0.000000119 -0.000000243 -0.000000428 48 1 -0.000000144 0.000001545 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000051 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 94 DE= -2.82D-11 DEPred=-3.61D-12 R= 7.81D+00 Trust test= 7.81D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00134 0.00236 0.00286 0.00317 0.00543 Eigenvalues --- 0.00656 0.00982 0.01258 0.01481 0.01503 Eigenvalues --- 0.01807 0.01896 0.02010 0.02059 0.02075 Eigenvalues --- 0.02136 0.02144 0.02172 0.02176 0.02184 Eigenvalues --- 0.02195 0.02210 0.02214 0.02237 0.02244 Eigenvalues --- 0.02250 0.02270 0.02280 0.02307 0.02450 Eigenvalues --- 0.02467 0.02519 0.02894 0.03509 0.03920 Eigenvalues --- 0.04863 0.04927 0.05512 0.05559 0.05633 Eigenvalues --- 0.05716 0.05871 0.06099 0.06558 0.06674 Eigenvalues --- 0.07343 0.08171 0.08369 0.09245 0.12894 Eigenvalues --- 0.14213 0.15084 0.15175 0.15970 0.15983 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16057 0.16075 0.16209 0.16843 0.17492 Eigenvalues --- 0.18049 0.19001 0.20264 0.21769 0.22086 Eigenvalues --- 0.22531 0.22727 0.23229 0.23872 0.24049 Eigenvalues --- 0.24540 0.24682 0.24792 0.25004 0.25043 Eigenvalues --- 0.25130 0.25666 0.25847 0.26633 0.27254 Eigenvalues --- 0.27778 0.29169 0.29406 0.31041 0.31385 Eigenvalues --- 0.32310 0.33072 0.33877 0.34445 0.34533 Eigenvalues --- 0.34538 0.34617 0.34789 0.35056 0.35312 Eigenvalues --- 0.35405 0.35421 0.35466 0.35541 0.35560 Eigenvalues --- 0.35606 0.35653 0.35834 0.35944 0.36056 Eigenvalues --- 0.36309 0.40984 0.41827 0.42487 0.42576 Eigenvalues --- 0.42993 0.44216 0.45070 0.45705 0.46399 Eigenvalues --- 0.46726 0.46889 0.47551 0.47665 0.47726 Eigenvalues --- 0.48957 0.49771 0.49806 0.51172 0.52701 Eigenvalues --- 0.53580 0.53989 0.55928 0.57094 0.61191 Eigenvalues --- 0.63584 0.66688 1.26505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.28141183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33514880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 -0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 -0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 -0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 -0.00000 1.95740 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 -0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 -0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 -0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 -0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15840 0.00000 0.00000 0.00000 0.00000 2.15840 A42 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 0.00000 0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 -0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00019 0.00000 0.00000 0.00000 0.00000 2.00020 A46 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.04919 -0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A50 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06781 -0.00000 0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A53 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A55 2.14378 -0.00000 0.00000 -0.00000 -0.00000 2.14378 A56 2.21103 -0.00000 0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A58 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A59 2.25243 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2.09054 A78 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A79 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A80 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A81 2.09096 -0.00000 0.00000 0.00000 0.00000 2.09096 A82 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D2 3.12627 -0.00000 0.00000 -0.00000 -0.00000 3.12627 D3 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13251 0.00000 0.00000 -0.00001 -0.00001 3.13251 D5 -2.79521 -0.00000 0.00000 0.00000 0.00000 -2.79520 D6 -0.71522 0.00000 0.00000 0.00000 0.00000 -0.71522 D7 1.40801 0.00000 0.00000 0.00001 0.00001 1.40802 D8 3.10170 -0.00000 0.00000 0.00000 0.00000 3.10170 D9 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D10 -0.99481 0.00000 0.00000 -0.00000 -0.00000 -0.99481 D11 1.08858 0.00000 0.00000 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0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.237577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722674 2.571861 2 9 0 -3.563208 -1.079015 1.751160 3 9 0 -7.003427 -1.085907 -1.415149 4 8 0 -0.861050 0.261802 -1.267204 5 7 0 -2.107408 2.032404 0.712535 6 7 0 1.542994 -1.031353 0.240433 7 7 0 -1.803202 2.730180 -0.401247 8 7 0 -3.486631 3.731702 0.713647 9 7 0 8.625013 0.979123 -1.666823 10 6 0 -1.548491 -0.219675 -0.143567 11 6 0 -0.888593 -1.574671 0.260132 12 6 0 -1.410692 0.799489 1.010306 13 6 0 -3.027496 -0.455819 -0.472249 14 6 0 -0.801811 -2.523298 -0.936527 15 6 0 0.472854 -1.397999 0.874660 16 6 0 -3.961874 -0.871104 0.476156 17 6 0 -3.506027 -0.266434 -1.770074 18 6 0 2.642427 -0.977848 1.065744 19 6 0 -5.299028 -1.089454 0.191728 20 6 0 -4.839477 -0.473315 -2.106974 21 6 0 -3.113875 2.640304 1.359452 22 6 0 2.393891 -1.320061 2.371696 23 6 0 -5.716086 -0.881639 -1.114380 24 6 0 3.935408 -0.568209 0.499883 25 6 0 -2.659990 3.737377 -0.356197 26 6 0 5.118505 -0.610114 1.251125 27 6 0 3.993877 -0.121174 -0.827435 28 6 0 6.324523 -0.212865 0.699295 29 6 0 5.195558 0.277697 -1.389787 30 6 0 6.370470 0.235329 -0.628190 31 6 0 7.613571 0.645455 -1.201611 32 1 0 -1.537104 -2.017811 1.022853 33 1 0 -0.349847 1.024247 1.148815 34 1 0 -1.820081 0.405605 1.940702 35 1 0 -0.139140 -2.106861 -1.696442 36 1 0 -1.790173 -2.680234 -1.376161 37 1 0 -0.406796 -3.491980 -0.619577 38 1 0 -1.040626 1.219510 -1.328235 39 1 0 -2.795528 0.044801 -2.527640 40 1 0 -5.988119 -1.409983 0.963798 41 1 0 -5.199840 -0.323460 -3.118362 42 1 0 -3.530510 2.262053 2.282743 43 1 0 3.076462 -1.352377 3.208770 44 1 0 -2.679213 4.499897 -1.122613 45 1 0 5.104024 -0.963668 2.277004 46 1 0 3.078075 -0.091385 -1.407314 47 1 0 7.235388 -0.249846 1.287289 48 1 0 5.231953 0.624074 -2.417258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734560 4.675539 0.000000 4 O 4.609357 4.267314 6.290230 0.000000 5 N 5.067202 3.588736 6.182387 2.933906 0.000000 6 N 2.560304 5.325210 8.705471 3.118437 4.789042 7 N 5.928328 4.715978 6.529384 2.780363 1.349053 8 N 7.147311 4.921920 6.333165 4.780967 2.188577 9 N 9.349271 12.824635 15.766287 9.521535 11.043351 10 C 3.857287 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102000 6.358982 2.388755 3.834210 12 C 3.665191 2.951435 6.380927 2.403802 1.447121 13 C 5.008017 2.370424 4.134501 2.416696 2.905431 14 C 3.915735 4.115208 6.383981 2.805288 5.017810 15 C 1.748805 4.142439 7.825305 3.020235 4.295545 16 C 5.219491 1.351960 3.588067 3.733348 3.453299 17 C 6.246465 3.614228 3.609614 2.743686 3.661167 18 C 2.536726 6.244192 9.960371 4.387907 5.634475 19 C 6.523756 2.333454 2.342443 4.863129 4.494850 20 C 7.389500 4.108641 2.352991 4.132009 4.657517 21 C 5.947511 3.766785 6.059015 4.199025 1.342021 22 C 1.712040 5.994181 10.134328 5.132108 5.852652 23 C 7.483442 3.589591 1.337698 4.990208 4.985160 24 C 3.977949 7.619440 11.117260 5.178565 6.582100 25 C 7.068159 5.334266 6.576541 4.018176 2.086736 26 C 4.704932 8.708734 12.420814 6.546548 7.712768 27 C 4.969413 8.042148 11.055171 4.889824 6.650946 28 C 6.078748 9.981176 13.522845 7.464911 8.725759 29 C 6.287352 9.403308 12.274987 6.057870 7.799492 30 C 6.764198 10.298873 13.462024 7.259747 8.769347 31 C 8.189404 11.688159 14.720729 8.483555 10.004250 32 H 2.771391 2.348802 6.057474 3.301219 4.101925 33 H 3.280648 3.887444 7.436181 2.584531 2.072618 34 H 3.389974 2.297502 6.352434 3.351280 2.058501 35 H 4.375195 4.966555 6.945495 2.513159 5.177912 36 H 4.787007 3.935440 5.451735 3.087186 5.164518 37 H 3.825615 4.626633 7.066659 3.836228 5.931730 38 H 5.200458 4.596663 6.393551 0.976308 2.442041 39 H 6.453109 4.490036 4.496949 2.319050 3.863006 40 H 6.926575 2.570928 2.606772 5.836015 5.193561 41 H 8.345135 5.192463 2.595223 4.753359 5.457931 42 H 5.849405 3.383251 6.078190 4.871257 2.131551 43 H 2.448005 6.803277 11.093051 6.176077 6.675361 44 H 8.004616 6.337529 7.070050 4.613900 3.127819 45 H 4.437425 8.683935 12.658487 7.045942 7.964217 46 H 4.894122 7.420109 10.130440 3.957409 5.991117 47 H 6.781159 10.840313 14.517094 8.505265 9.634669 48 H 7.110463 9.880844 12.394869 6.211164 8.102174 6 7 8 9 10 6 N 0.000000 7 N 5.075226 0.000000 8 N 6.943180 2.253878 0.000000 9 N 7.604909 10.649674 12.646550 0.000000 10 C 3.219247 2.972023 4.483813 10.356524 0.000000 11 C 2.491625 4.450357 5.925628 10.037116 1.560273 12 C 3.559347 2.423657 3.604913 10.388198 1.545673 13 C 4.661387 3.413873 4.376355 11.801145 1.533380 14 C 3.018153 5.374788 7.004025 10.082921 2.548136 15 C 1.296870 4.883670 6.482074 8.863833 2.551679 16 C 5.512242 4.289399 4.633366 12.901372 2.575429 17 C 5.488156 3.708503 4.706839 12.195253 2.545518 18 C 1.375774 5.972031 7.737518 6.862069 4.427307 19 C 6.842442 5.211720 5.176942 14.199019 3.864644 20 C 6.823318 4.731898 5.241017 13.549753 3.840559 21 C 6.034874 2.196817 1.321802 12.235986 3.590121 22 C 2.312933 6.458271 7.927798 7.773208 4.804141 23 C 7.385944 5.372565 5.440134 14.471860 4.330072 24 C 2.450605 6.680049 8.580303 5.392702 5.532508 25 C 6.384499 1.323088 1.352011 11.690894 4.115690 26 C 3.739414 7.861165 9.653424 4.830703 6.822494 27 C 2.824110 6.474410 8.554389 4.833492 5.585267 28 C 4.872730 8.713933 10.574430 3.508790 7.918005 29 C 4.208617 7.481613 9.577839 3.511396 6.876237 30 C 5.065918 8.548960 10.544553 2.591322 7.946813 31 C 6.460889 9.677928 11.679367 1.162226 9.263438 32 H 3.327503 4.964100 6.078911 10.930900 2.143352 33 H 2.938281 2.724912 4.166425 9.406272 2.157392 34 H 4.033117 3.299797 3.917393 11.065402 2.192923 35 H 2.781687 5.276704 7.148639 9.291639 2.821199 36 H 4.054896 5.497564 6.954005 11.043164 2.762617 37 H 3.255146 6.380666 7.965202 10.132179 3.498290 38 H 3.768580 1.929495 4.057503 9.674554 1.931998 39 H 5.257672 3.566164 4.957500 11.490984 2.703490 40 H 7.575241 6.042998 5.723368 15.039003 4.727938 41 H 7.566269 5.314563 5.836413 13.961742 4.710895 42 H 6.384199 3.225917 2.150315 12.845299 3.996793 43 H 3.356427 7.315095 8.668777 7.745561 5.823346 44 H 7.090815 2.102299 2.147998 11.852322 4.950901 45 H 4.102820 8.278122 9.914128 5.632545 7.118190 46 H 2.440305 5.727152 7.887321 5.655249 4.797773 47 H 5.840378 9.665807 11.451790 3.488295 8.899707 48 H 4.838614 7.615339 9.771061 3.493145 7.201111 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073061 0.000000 15 C 1.504125 2.897430 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835547 4.483663 17 C 3.561486 3.641035 1.396141 3.619533 4.909842 18 C 3.670600 4.426034 5.897963 4.273205 2.218127 19 C 4.437573 4.399697 2.449942 4.853229 5.820328 20 C 4.735575 4.805625 2.440473 4.677085 6.161659 21 C 4.891462 2.532061 3.598411 6.105731 5.422872 22 C 3.911295 4.562974 6.182748 4.754433 2.436714 23 C 5.066978 5.086934 2.796814 5.184281 6.521187 24 C 4.933703 5.541834 7.031338 5.322302 3.580264 25 C 5.633433 3.472645 4.210869 6.556346 6.140180 26 C 6.164224 6.683965 8.327734 6.595167 4.727003 27 C 5.209027 5.782238 7.038311 5.364767 4.114002 28 C 7.353667 7.807378 9.428245 7.668028 5.973050 29 C 6.570418 7.048068 8.306536 6.634716 5.499056 30 C 7.533871 7.971790 9.424637 7.690690 6.301444 31 C 8.907999 9.292666 10.722737 8.996106 7.712098 32 H 1.094844 2.820163 2.626104 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139807 2.572795 34 H 2.759253 1.090128 2.832355 4.230106 3.105960 35 H 2.161733 4.170157 3.545024 1.090882 2.736346 36 H 2.170846 4.236473 2.701120 1.093053 3.439710 37 H 2.163814 4.699046 4.013484 1.093087 2.718691 38 H 3.217681 2.404608 2.736255 3.770820 3.740952 39 H 3.745766 3.873550 2.128159 3.619624 4.933522 40 H 5.150480 5.082988 3.426069 5.634581 6.461599 41 H 5.618417 5.715291 3.426151 5.379810 7.019851 42 H 5.078497 2.872597 3.902541 6.380367 5.604070 43 H 4.946265 5.440434 7.184151 5.796167 3.496988 44 H 6.482182 4.455503 5.010329 7.272176 6.979241 45 H 6.352365 6.866933 8.598716 6.902037 4.858286 46 H 4.551370 5.175672 6.187500 4.603190 3.701597 47 H 8.295136 8.713928 10.414663 8.643525 6.871710 48 H 7.033063 7.476878 8.553814 6.964540 6.129806 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631425 6.808190 0.000000 19 C 1.384398 2.782244 7.990186 0.000000 20 C 2.756989 1.390824 8.142456 2.423808 0.000000 21 C 3.718776 4.289154 6.805315 4.477674 4.968746 22 C 6.647584 7.285151 1.372732 7.999153 8.549683 23 C 2.367948 2.385952 8.638688 1.386739 1.385789 24 C 7.903124 7.785803 1.469627 9.254268 9.154416 25 C 4.860639 4.329588 7.236774 5.528385 5.054238 26 C 9.117125 9.144851 2.510091 10.482227 10.509850 27 C 8.096648 7.560306 2.478797 9.398635 8.932489 28 C 10.309851 10.136092 3.778534 11.667604 11.514247 29 C 9.415947 8.726872 3.758258 10.700777 10.088623 30 C 10.449933 9.954942 4.270775 11.773042 11.329250 31 C 11.794311 11.171399 5.699850 13.102920 12.535938 32 H 2.737394 3.839847 4.307184 3.962914 4.804889 33 H 4.134195 4.488569 3.601248 5.466090 5.744532 34 H 2.891739 4.130849 4.753259 4.170993 5.125714 35 H 4.567338 3.837776 4.079394 5.587911 4.993013 36 H 3.379396 2.987600 5.339378 4.159438 3.834428 37 H 4.550627 4.618769 4.296384 5.510380 5.565371 38 H 4.019973 2.912294 4.911659 5.076967 4.231237 39 H 3.349931 1.084243 6.597694 3.866395 2.150147 40 H 2.152639 3.865558 8.641959 1.083364 3.409746 41 H 3.840968 2.165672 8.912694 3.399011 1.084077 42 H 3.642321 4.776942 7.076949 4.328117 5.335284 43 H 7.565512 8.324501 2.218382 8.906206 9.575593 44 H 5.748820 4.880650 7.944460 6.311241 5.510767 45 H 9.243490 9.539284 2.743503 10.610734 10.878094 46 H 7.329141 6.596411 2.663010 8.586556 7.957577 47 H 11.243779 11.168068 4.655574 12.610186 12.544853 48 H 9.753658 8.807051 4.626348 10.983831 10.135791 21 22 23 24 25 21 C 0.000000 22 C 6.858908 0.000000 23 C 5.029455 8.838363 0.000000 24 C 7.792677 2.538748 9.790578 0.000000 25 C 2.086392 7.652503 5.590158 7.922766 0.000000 26 C 8.851499 3.030384 11.093137 1.402083 9.054785 27 C 7.932741 3.772496 9.743922 1.401797 7.706129 28 C 9.882295 4.412785 12.194791 2.423614 9.871168 29 C 9.065700 4.954889 10.976515 2.423714 8.645655 30 C 9.984360 5.218404 12.147791 2.801384 9.689558 31 C 11.207880 6.623959 13.417130 4.230478 10.762006 32 H 4.929254 4.214137 4.829342 5.685352 6.023690 33 H 3.208717 3.810422 6.127885 4.617406 3.868191 34 H 2.646816 4.573974 5.115602 6.012481 4.133025 35 H 6.381467 4.856445 5.739537 4.877832 6.504312 36 H 6.127307 5.779524 4.326230 6.384549 6.556115 37 H 6.989259 4.637757 5.936941 5.353164 7.576929 38 H 3.679766 5.651090 5.130349 5.594539 3.147515 39 H 4.684812 7.266114 3.374203 7.405888 4.285867 40 H 4.982232 8.499904 2.161475 9.969965 6.270099 41 H 5.760726 9.423307 2.143365 9.828752 5.529086 42 H 1.081261 6.923726 5.118592 8.181009 3.146171 43 H 7.594851 1.080574 9.809185 2.948012 8.457037 44 H 3.131719 8.474579 6.179287 8.489488 1.081295 45 H 9.020220 2.735105 11.339444 2.163379 9.450581 46 H 7.311455 4.032204 8.834454 2.144710 6.977798 47 H 10.745484 5.075568 13.187413 3.407526 10.794328 48 H 9.379849 5.896468 11.127633 3.407679 8.730601 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385416 2.424764 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718860 2.451898 2.453048 1.429096 32 H 6.806676 6.132907 8.072651 7.511253 8.386436 33 H 5.708281 4.907697 6.802920 6.144376 6.995913 34 H 7.046358 6.460819 8.261850 7.767091 8.585646 35 H 6.210574 4.666900 7.148827 5.851424 7.000147 36 H 7.675796 6.348631 8.731765 7.586170 8.698050 37 H 6.506429 5.547202 7.602806 6.796326 7.734613 38 H 6.923547 5.233971 7.772258 6.307202 7.508863 39 H 8.794310 7.001018 9.677543 8.075049 9.362678 40 H 11.139095 10.223003 12.373529 11.552587 12.568859 41 H 11.209051 9.477009 12.140745 10.555268 11.848430 42 H 9.171643 8.483477 10.283687 9.673129 10.517155 43 H 2.924597 4.318387 4.259795 5.319252 5.300336 44 H 9.620355 8.122287 10.324570 8.939261 10.016375 45 H 1.085191 3.402906 2.131311 3.872302 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872469 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786525 0.000000 33 H 8.311679 3.267960 0.000000 34 H 9.946127 2.606812 1.780840 0.000000 35 H 8.241641 3.058889 4.236004 4.729362 0.000000 36 H 9.976025 2.501622 4.708845 4.530439 1.776864 37 H 9.043418 2.479586 4.850439 4.872738 1.774776 38 H 8.674140 4.031669 2.578969 3.457736 3.465978 39 H 10.510399 4.294648 4.522941 4.587784 3.518087 40 H 13.925509 4.492714 6.144089 4.650080 6.463209 41 H 12.992161 5.782398 6.599057 6.127678 5.550951 42 H 11.787479 4.886536 3.596467 2.547344 6.813422 43 H 6.635371 5.148400 4.650951 5.354870 5.913582 44 H 10.991104 6.956145 4.760827 5.185097 7.101444 45 H 4.581251 6.840225 5.913486 7.066203 6.677270 46 H 4.599562 5.560279 4.419172 5.953834 3.807389 47 H 2.671930 8.952778 7.692742 9.102641 8.169139 48 H 2.674016 8.039530 6.635774 8.292811 6.068461 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971413 4.806462 0.000000 39 H 3.124493 4.674993 2.428621 0.000000 40 H 4.971086 6.163843 6.053539 4.949664 0.000000 41 H 4.496163 6.265518 4.783762 2.503055 4.297202 42 H 6.390818 7.161700 4.508390 5.347541 4.611215 43 H 6.816812 5.600645 6.644504 8.326991 9.338622 44 H 7.239404 8.323883 3.672627 4.672849 7.087217 45 H 7.988877 6.719499 7.451223 9.300781 11.178521 46 H 5.513887 4.932433 4.323008 5.981044 9.463443 47 H 9.719131 8.517661 8.802976 10.735911 13.278242 48 H 7.830235 7.208955 6.394198 8.049111 11.893652 41 42 43 44 45 41 H 0.000000 42 H 6.216387 0.000000 43 H 10.468450 7.587734 0.000000 44 H 5.796667 4.162823 9.281044 0.000000 45 H 11.648581 9.217401 2.265014 10.098847 0.000000 46 H 8.456088 7.926449 4.785221 7.369349 4.294129 47 H 13.192805 11.099781 4.712147 11.254644 2.455971 48 H 10.498175 10.077388 6.340716 8.904194 4.957154 46 47 48 46 H 0.000000 47 H 4.956738 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757829 0.0627619 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8190994744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1633 1438. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3276 2889. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 -0.000001294 -0.000000969 2 9 0.000000151 -0.000001110 -0.000000252 3 9 0.000000114 0.000000314 -0.000000144 4 8 -0.000000008 0.000000528 0.000000248 5 7 0.000000403 -0.000000588 0.000000765 6 7 -0.000000093 -0.000000085 -0.000000313 7 7 -0.000000590 0.000000224 0.000001805 8 7 -0.000000200 -0.000000238 0.000001661 9 7 -0.000000141 0.000001307 0.000000130 10 6 0.000000139 -0.000000013 0.000000052 11 6 0.000000289 -0.000000181 -0.000000649 12 6 0.000000007 -0.000000567 0.000000542 13 6 0.000000269 0.000000094 -0.000000049 14 6 0.000000094 0.000000439 -0.000001114 15 6 0.000000077 -0.000000378 -0.000000743 16 6 -0.000000051 -0.000000542 0.000000116 17 6 -0.000000317 0.000000716 -0.000000280 18 6 0.000000346 -0.000000405 -0.000000553 19 6 -0.000000155 -0.000000431 -0.000000445 20 6 -0.000000170 0.000000742 0.000000114 21 6 -0.000000120 -0.000000937 0.000001504 22 6 0.000000174 -0.000000973 -0.000000887 23 6 0.000000083 0.000000249 -0.000000149 24 6 -0.000000056 -0.000000037 -0.000000465 25 6 -0.000000106 -0.000000100 0.000002125 26 6 0.000000060 -0.000000281 -0.000000597 27 6 0.000000053 0.000000615 -0.000000129 28 6 0.000000012 0.000000079 -0.000000496 29 6 -0.000000062 0.000000935 -0.000000015 30 6 -0.000000055 0.000000656 -0.000000110 31 6 -0.000000209 0.000001027 0.000000055 32 1 0.000000151 -0.000000605 -0.000000881 33 1 -0.000000035 -0.000000648 0.000000554 34 1 0.000000010 -0.000001104 0.000000422 35 1 0.000000040 0.000000837 -0.000001028 36 1 0.000000018 0.000000549 -0.000001257 37 1 0.000000169 0.000000275 -0.000001712 38 1 -0.000000222 0.000000625 0.000000704 39 1 -0.000000107 0.000001117 0.000000187 40 1 0.000000159 -0.000000836 -0.000000347 41 1 -0.000000070 0.000001254 0.000000211 42 1 -0.000000142 -0.000001450 0.000001640 43 1 0.000000249 -0.000001438 -0.000000724 44 1 -0.000000361 0.000000371 0.000002515 45 1 0.000000179 -0.000000829 -0.000000594 46 1 -0.000000038 0.000000857 -0.000000175 47 1 0.000000049 -0.000000217 -0.000000390 48 1 -0.000000154 0.000001475 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002515 RMS 0.000000678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000080 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 95 DE= 4.14D-11 DEPred=-2.24D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00140 0.00208 0.00300 0.00327 0.00537 Eigenvalues --- 0.00644 0.00984 0.01267 0.01455 0.01504 Eigenvalues --- 0.01805 0.01895 0.02013 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02168 0.02176 0.02184 Eigenvalues --- 0.02195 0.02208 0.02212 0.02239 0.02248 Eigenvalues --- 0.02252 0.02271 0.02281 0.02308 0.02450 Eigenvalues --- 0.02466 0.02518 0.02893 0.03529 0.03920 Eigenvalues --- 0.04851 0.04922 0.05524 0.05569 0.05637 Eigenvalues --- 0.05716 0.05851 0.06121 0.06564 0.06672 Eigenvalues --- 0.07319 0.08224 0.08374 0.09247 0.12840 Eigenvalues --- 0.14324 0.14974 0.15142 0.15970 0.15984 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16054 0.16077 0.16210 0.16863 0.17501 Eigenvalues --- 0.17962 0.19064 0.20122 0.21754 0.22083 Eigenvalues --- 0.22537 0.22731 0.23219 0.23859 0.24086 Eigenvalues --- 0.24486 0.24688 0.24787 0.25007 0.25039 Eigenvalues --- 0.25129 0.25665 0.25851 0.26660 0.27318 Eigenvalues --- 0.27808 0.29159 0.29424 0.31038 0.31449 Eigenvalues --- 0.32272 0.33086 0.33878 0.34447 0.34528 Eigenvalues --- 0.34536 0.34624 0.34788 0.35151 0.35316 Eigenvalues --- 0.35405 0.35420 0.35474 0.35538 0.35565 Eigenvalues --- 0.35607 0.35659 0.35824 0.35996 0.36055 Eigenvalues --- 0.36351 0.40965 0.41813 0.42488 0.42524 Eigenvalues --- 0.43081 0.44094 0.45044 0.45715 0.46409 Eigenvalues --- 0.46757 0.46924 0.47568 0.47664 0.47761 Eigenvalues --- 0.48962 0.49778 0.49851 0.51208 0.52566 Eigenvalues --- 0.53536 0.53883 0.55897 0.57084 0.61179 Eigenvalues --- 0.63546 0.66811 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-8.36634269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38401 0.61599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 -0.00000 0.00000 0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 -0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 0.00000 2.53605 R10 2.45073 -0.00000 -0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 -0.00000 -0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 -0.00000 0.00000 2.49784 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 0.00000 0.00000 -0.00000 0.00000 2.92090 R18 2.89767 0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 -0.00000 0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 -0.00000 0.00000 -0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 -0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 -0.00000 0.00000 -0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 -0.00000 0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 -0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 -0.00000 0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 0.00000 -0.00000 0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 -0.00000 0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 -0.00000 0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 -0.00000 0.00000 -0.00000 2.04915 R47 2.64913 -0.00000 -0.00000 0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 -0.00000 0.00000 0.00000 2.04997 R49 2.64713 -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 0.000219 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.564009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722667 2.571858 2 9 0 -3.563211 -1.079027 1.751153 3 9 0 -7.003423 -1.085904 -1.415163 4 8 0 -0.861049 0.261818 -1.267196 5 7 0 -2.107418 2.032402 0.712553 6 7 0 1.542997 -1.031352 0.240430 7 7 0 -1.803215 2.730186 -0.401225 8 7 0 -3.486649 3.731692 0.713674 9 7 0 8.625023 0.979091 -1.666835 10 6 0 -1.548491 -0.219669 -0.143564 11 6 0 -0.888590 -1.574666 0.260127 12 6 0 -1.410698 0.799487 1.010316 13 6 0 -3.027495 -0.455814 -0.472251 14 6 0 -0.801807 -2.523287 -0.936539 15 6 0 0.472856 -1.397996 0.874655 16 6 0 -3.961874 -0.871108 0.476150 17 6 0 -3.506024 -0.266421 -1.770076 18 6 0 2.642429 -0.977844 1.065741 19 6 0 -5.299027 -1.089459 0.191717 20 6 0 -4.839473 -0.473303 -2.106980 21 6 0 -3.113889 2.640292 1.359473 22 6 0 2.393891 -1.320054 2.371694 23 6 0 -5.716082 -0.881635 -1.114390 24 6 0 3.935412 -0.568209 0.499881 25 6 0 -2.660008 3.737379 -0.356169 26 6 0 5.118498 -0.610059 1.251140 27 6 0 3.993891 -0.121234 -0.827458 28 6 0 6.324518 -0.212820 0.699308 29 6 0 5.195575 0.277628 -1.389812 30 6 0 6.370477 0.235313 -0.628197 31 6 0 7.613580 0.645430 -1.201621 32 1 0 -1.537100 -2.017813 1.022845 33 1 0 -0.349853 1.024248 1.148828 34 1 0 -1.820086 0.405596 1.940709 35 1 0 -0.139138 -2.106843 -1.696452 36 1 0 -1.790169 -2.680223 -1.376172 37 1 0 -0.406788 -3.491969 -0.619595 38 1 0 -1.040630 1.219525 -1.328222 39 1 0 -2.795524 0.044820 -2.527638 40 1 0 -5.988119 -1.409994 0.963784 41 1 0 -5.199834 -0.323441 -3.118367 42 1 0 -3.530522 2.262034 2.282762 43 1 0 3.076461 -1.352372 3.208769 44 1 0 -2.679234 4.499903 -1.122579 45 1 0 5.104009 -0.963561 2.277037 46 1 0 3.078097 -0.091485 -1.407350 47 1 0 7.235376 -0.249757 1.287317 48 1 0 5.231978 0.623958 -2.417298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734561 4.675539 0.000000 4 O 4.609350 4.267314 6.290231 0.000000 5 N 5.067192 3.588734 6.182384 2.933907 0.000000 6 N 2.560303 5.325215 8.705472 3.118439 4.789051 7 N 5.928320 4.715975 6.529377 2.780364 1.349053 8 N 7.147301 4.921915 6.333157 4.780968 2.188577 9 N 9.349272 12.824645 15.766288 9.521541 11.043379 10 C 3.857282 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665181 2.951435 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915740 4.115206 6.383979 2.805289 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219490 1.351960 3.588067 3.733348 3.453297 17 C 6.246463 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244197 9.960372 4.387906 5.634480 19 C 6.523756 2.333454 2.342443 4.863129 4.494847 20 C 7.389498 4.108642 2.352991 4.132009 4.657515 21 C 5.947501 3.766781 6.059011 4.199026 1.342021 22 C 1.712040 5.994182 10.134329 5.132102 5.852648 23 C 7.483442 3.589591 1.337698 4.990208 4.985157 24 C 3.977949 7.619446 11.117261 5.178565 6.582111 25 C 7.068149 5.334262 6.576532 4.018177 2.086736 26 C 4.704933 8.708732 12.420812 6.546539 7.712752 27 C 4.969414 8.042163 11.055175 4.889841 6.650996 28 C 6.078748 9.981176 13.522843 7.464904 8.725752 29 C 6.287353 9.403324 12.274991 6.057886 7.799543 30 C 6.764199 10.298881 13.462026 7.259752 8.769370 31 C 8.189405 11.688168 14.720730 8.483560 10.004276 32 H 2.771391 2.348803 6.057477 3.301219 4.101924 33 H 3.280638 3.887445 7.436181 2.584530 2.072618 34 H 3.389965 2.297503 6.352435 3.351280 2.058501 35 H 4.375200 4.966554 6.945491 2.513159 5.177912 36 H 4.787010 3.935437 5.451732 3.087190 5.164518 37 H 3.825623 4.626633 7.066658 3.836229 5.931731 38 H 5.200452 4.596662 6.393548 0.976308 2.442042 39 H 6.453106 4.490037 4.496949 2.319051 3.863005 40 H 6.926577 2.570928 2.606772 5.836015 5.193559 41 H 8.345134 5.192463 2.595223 4.753359 5.457928 42 H 5.849394 3.383248 6.078189 4.871257 2.131551 43 H 2.448005 6.803279 11.093052 6.176071 6.675357 44 H 8.004607 6.337525 7.070039 4.613901 3.127819 45 H 4.437425 8.683927 12.658484 7.045925 7.964175 46 H 4.894124 7.420132 10.130448 3.957441 5.991198 47 H 6.781159 10.840309 14.517091 8.505254 9.634646 48 H 7.110464 9.880865 12.394875 6.211188 8.102247 6 7 8 9 10 6 N 0.000000 7 N 5.075236 0.000000 8 N 6.943190 2.253878 0.000000 9 N 7.604908 10.649706 12.646590 0.000000 10 C 3.219251 2.972023 4.483812 10.356532 0.000000 11 C 2.491625 4.450357 5.925627 10.037115 1.560273 12 C 3.559355 2.423658 3.604913 10.388218 1.545674 13 C 4.661390 3.413869 4.376352 11.801151 1.533380 14 C 3.018150 5.374789 7.004023 10.082911 2.548136 15 C 1.296870 4.883672 6.482075 8.863833 2.551679 16 C 5.512245 4.289395 4.633360 12.901379 2.575429 17 C 5.488156 3.708499 4.706836 12.195255 2.545518 18 C 1.375774 5.972037 7.737524 6.862069 4.427308 19 C 6.842444 5.211714 5.176935 14.199024 3.864644 20 C 6.823318 4.731892 5.241012 13.549754 3.840560 21 C 6.034883 2.196816 1.321802 12.236019 3.590121 22 C 2.312933 6.458268 7.927794 7.773210 4.804138 23 C 7.385945 5.372558 5.440127 14.471862 4.330072 24 C 2.450605 6.680062 8.580317 5.392703 5.532512 25 C 6.384510 1.323087 1.352011 11.690933 4.115689 26 C 3.739416 7.861149 9.653406 4.830703 6.822488 27 C 2.824108 6.474466 8.554450 4.833492 5.585284 28 C 4.872732 8.713926 10.574421 3.508790 7.918002 29 C 4.208615 7.481671 9.577903 3.511396 6.876253 30 C 5.065918 8.548986 10.544583 2.591322 7.946819 31 C 6.460889 9.677958 11.679403 1.162226 9.263445 32 H 3.327503 4.964100 6.078909 10.930899 2.143352 33 H 2.938292 2.724913 4.166426 9.406295 2.157392 34 H 4.033124 3.299797 3.917393 11.065422 2.192924 35 H 2.781685 5.276705 7.148639 9.291630 2.821199 36 H 4.054895 5.497564 6.954003 11.043155 2.762617 37 H 3.255141 6.380666 7.965201 10.132161 3.498290 38 H 3.768586 1.929496 4.057504 9.674571 1.931998 39 H 5.257672 3.566161 4.957498 11.490985 2.703490 40 H 7.575244 6.042993 5.723360 15.039009 4.727938 41 H 7.566269 5.314557 5.836407 13.961741 4.710895 42 H 6.384207 3.225917 2.150315 12.845331 3.996793 43 H 3.356427 7.315092 8.668773 7.745564 5.823343 44 H 7.090826 2.102299 2.147998 11.852365 4.950901 45 H 4.102825 8.278080 9.914077 5.632545 7.118177 46 H 2.440300 5.727244 7.887416 5.655249 4.797802 47 H 5.840380 9.665783 11.451761 3.488295 8.899699 48 H 4.838610 7.615425 9.771155 3.493146 7.201134 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835545 4.483664 17 C 3.561487 3.641035 1.396141 3.619532 4.909842 18 C 3.670600 4.426038 5.897963 4.273205 2.218127 19 C 4.437574 4.399696 2.449942 4.853227 5.820329 20 C 4.735575 4.805625 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598410 6.105730 5.422873 22 C 3.911295 4.562970 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184280 6.521188 24 C 4.933703 5.541843 7.031340 5.322299 3.580265 25 C 5.633433 3.472645 4.210866 6.556346 6.140182 26 C 6.164226 6.683952 8.327729 6.595179 4.727005 27 C 5.209024 5.782277 7.038323 5.364744 4.114001 28 C 7.353668 7.807372 9.428242 7.668035 5.973051 29 C 6.570415 7.048105 8.306548 6.634694 5.499055 30 C 7.533870 7.971807 9.424641 7.690683 6.301444 31 C 8.907998 9.292684 10.722742 8.996098 7.712098 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139809 2.572797 34 H 2.759253 1.090128 2.832356 4.230106 3.105961 35 H 2.161734 4.170158 3.545020 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740952 39 H 3.745767 3.873550 2.128160 3.619624 4.933521 40 H 5.150480 5.082988 3.426069 5.634579 6.461601 41 H 5.618417 5.715291 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902542 6.380366 5.604071 43 H 4.946264 5.440430 7.184149 5.796169 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979243 45 H 6.352371 6.866901 8.598706 6.902063 4.858291 46 H 4.551364 5.175734 6.187520 4.603149 3.701595 47 H 8.295138 8.713910 10.414656 8.643540 6.871711 48 H 7.033058 7.476931 8.553830 6.964507 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631427 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289152 6.805320 4.477670 4.968743 22 C 6.647585 7.285149 1.372732 7.999154 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903128 7.785804 1.469627 9.254271 9.154416 25 C 4.860634 4.329583 7.236780 5.528378 5.054231 26 C 9.117122 9.144846 2.510091 10.482225 10.509846 27 C 8.096660 7.560313 2.478797 9.398644 8.932495 28 C 10.309850 10.136089 3.778534 11.667603 11.514244 29 C 9.415958 8.726879 3.758258 10.700787 10.088628 30 C 10.449939 9.954944 4.270775 11.773046 11.329251 31 C 11.794318 11.171401 5.699850 13.102925 12.535939 32 H 2.737396 3.839849 4.307184 3.962917 4.804892 33 H 4.134195 4.488568 3.601254 5.466090 5.744531 34 H 2.891740 4.130850 4.753263 4.170995 5.125715 35 H 4.567335 3.837771 4.079396 5.587907 4.993008 36 H 3.379392 2.987600 5.339378 4.159434 3.834427 37 H 4.550626 4.618768 4.296383 5.510380 5.565371 38 H 4.019971 2.912291 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865559 8.641962 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642319 4.776942 7.076954 4.328115 5.335284 43 H 7.565512 8.324499 2.218383 8.906207 9.575592 44 H 5.748814 4.880644 7.944467 6.311233 5.510758 45 H 9.243483 9.539276 2.743505 10.610729 10.878088 46 H 7.329159 6.596425 2.663010 8.586570 7.957587 47 H 11.243774 11.168061 4.655574 12.610182 12.544848 48 H 9.753675 8.807062 4.626348 10.983844 10.135798 21 22 23 24 25 21 C 0.000000 22 C 6.858904 0.000000 23 C 5.029452 8.838363 0.000000 24 C 7.792689 2.538748 9.790579 0.000000 25 C 2.086392 7.652499 5.590150 7.922781 0.000000 26 C 8.851481 3.030383 11.093134 1.402083 9.054767 27 C 7.932794 3.772499 9.743928 1.401797 7.706190 28 C 9.882287 4.412785 12.194789 2.423614 9.871160 29 C 9.065756 4.954892 10.976521 2.423714 8.645720 30 C 9.984385 5.218405 12.147793 2.801384 9.689588 31 C 11.207910 6.623961 13.417132 4.230478 10.762041 32 H 4.929252 4.214137 4.829345 5.685352 6.023689 33 H 3.208717 3.810418 6.127884 4.617417 3.868192 34 H 2.646815 4.573971 5.115602 6.012489 4.133025 35 H 6.381466 4.856449 5.739533 4.877831 6.504311 36 H 6.127305 5.779526 4.326227 6.384548 6.556114 37 H 6.989258 4.637761 5.936941 5.353158 7.576929 38 H 3.679767 5.651086 5.130346 5.594546 3.147516 39 H 4.684812 7.266111 3.374203 7.405888 4.285864 40 H 4.982228 8.499906 2.161475 9.969969 6.270092 41 H 5.760723 9.423305 2.143365 9.828751 5.529079 42 H 1.081261 6.923722 5.118591 8.181021 3.146171 43 H 7.594846 1.080574 9.809185 2.948013 8.457033 44 H 3.131719 8.474576 6.179277 8.489504 1.081295 45 H 9.020173 2.735103 11.339439 2.163379 9.450533 46 H 7.311539 4.032208 8.834464 2.144710 6.977896 47 H 10.745458 5.075567 13.187408 3.407526 10.794300 48 H 9.379930 5.896471 11.127641 3.407679 8.730698 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385416 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717220 3.718860 2.451898 2.453048 1.429096 32 H 6.806679 6.132903 8.072652 7.511250 8.386435 33 H 5.708265 4.907744 6.802914 6.144420 6.995933 34 H 7.046347 6.460853 8.261845 7.767126 8.585662 35 H 6.210588 4.666876 7.148836 5.851401 7.000140 36 H 7.675808 6.348611 8.731772 7.586151 8.698044 37 H 6.506446 5.547165 7.602816 6.796291 7.734600 38 H 6.923536 5.234005 7.772252 6.307235 7.508876 39 H 8.794304 7.001025 9.677538 8.075055 9.362679 40 H 11.139094 10.223013 12.373529 11.552597 12.568864 41 H 11.209047 9.477011 12.140741 10.555270 11.848429 42 H 9.171625 8.483527 10.283678 9.673181 10.517179 43 H 2.924595 4.318391 4.259794 5.319257 5.300339 44 H 9.620337 8.122352 10.324562 8.939331 10.016407 45 H 1.085191 3.402906 2.131310 3.872302 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311701 3.267960 0.000000 34 H 9.946145 2.606811 1.780840 0.000000 35 H 8.241633 3.058889 4.236007 4.729363 0.000000 36 H 9.976018 2.501622 4.708847 4.530438 1.776864 37 H 9.043403 2.479587 4.850441 4.872738 1.774776 38 H 8.674155 4.031669 2.578970 3.457737 3.465978 39 H 10.510400 4.294650 4.522941 4.587785 3.518083 40 H 13.925515 4.492717 6.144089 4.650081 6.463206 41 H 12.992160 5.782400 6.599056 6.127679 5.550947 42 H 11.787507 4.886534 3.596467 2.547343 6.813422 43 H 6.635375 5.148399 4.650947 5.354866 5.913586 44 H 10.991143 6.956144 4.760829 5.185097 7.101444 45 H 4.581251 6.840232 5.913447 7.066173 6.677298 46 H 4.599562 5.560273 4.419248 5.953888 3.807342 47 H 2.671930 8.952781 7.692721 9.102625 8.169156 48 H 2.674016 8.039524 6.635836 8.292859 6.068425 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971415 4.806462 0.000000 39 H 3.124496 4.674993 2.428618 0.000000 40 H 4.971082 6.163843 6.053537 4.949664 0.000000 41 H 4.496163 6.265518 4.783758 2.503055 4.297202 42 H 6.390816 7.161699 4.508391 5.347542 4.611213 43 H 6.816814 5.600649 6.644500 8.326988 9.338624 44 H 7.239403 8.323883 3.672628 4.672845 7.087208 45 H 7.988902 6.719540 7.451198 9.300773 11.178517 46 H 5.513851 4.932370 4.323069 5.981058 9.463458 47 H 9.719146 8.517683 8.802960 10.735903 13.278239 48 H 7.830204 7.208902 6.394248 8.049122 11.893665 41 42 43 44 45 41 H 0.000000 42 H 6.216388 0.000000 43 H 10.468448 7.587730 0.000000 44 H 5.796658 4.162823 9.281041 0.000000 45 H 11.648576 9.217354 2.265005 10.098798 0.000000 46 H 8.456095 7.926527 4.785227 7.369451 4.294129 47 H 13.192798 11.099755 4.712145 11.254615 2.455969 48 H 10.498180 10.077463 6.340723 8.904298 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188465734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3052 1328. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2361 1745. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000219 -0.000001251 -0.000000831 2 9 0.000000130 -0.000001089 -0.000000354 3 9 -0.000000028 0.000000292 -0.000000173 4 8 -0.000000060 0.000000596 0.000000227 5 7 -0.000000022 -0.000000517 0.000001126 6 7 0.000000073 -0.000000031 -0.000000517 7 7 -0.000000219 0.000000097 0.000001569 8 7 -0.000000167 -0.000000509 0.000002046 9 7 -0.000000120 0.000001343 0.000000121 10 6 -0.000000020 -0.000000013 -0.000000012 11 6 0.000000098 -0.000000205 -0.000000686 12 6 -0.000000001 -0.000000575 0.000000528 13 6 -0.000000030 0.000000034 -0.000000006 14 6 0.000000082 0.000000412 -0.000001157 15 6 0.000000123 -0.000000420 -0.000000698 16 6 0.000000098 -0.000000469 -0.000000202 17 6 -0.000000066 0.000000677 0.000000091 18 6 0.000000101 -0.000000385 -0.000000551 19 6 0.000000091 -0.000000411 -0.000000231 20 6 -0.000000063 0.000000775 0.000000024 21 6 -0.000000096 -0.000000884 0.000001497 22 6 0.000000175 -0.000001057 -0.000000769 23 6 -0.000000004 0.000000220 -0.000000108 24 6 0.000000026 -0.000000031 -0.000000439 25 6 -0.000000266 0.000000012 0.000002038 26 6 0.000000134 -0.000000330 -0.000000513 27 6 0.000000002 0.000000662 -0.000000228 28 6 0.000000060 0.000000032 -0.000000452 29 6 -0.000000040 0.000000995 -0.000000016 30 6 -0.000000033 0.000000675 -0.000000130 31 6 -0.000000236 0.000000987 0.000000072 32 1 0.000000164 -0.000000598 -0.000000896 33 1 -0.000000013 -0.000000612 0.000000574 34 1 0.000000059 -0.000001080 0.000000346 35 1 0.000000046 0.000000842 -0.000001015 36 1 0.000000087 0.000000576 -0.000001211 37 1 0.000000172 0.000000280 -0.000001687 38 1 -0.000000149 0.000000577 0.000000710 39 1 -0.000000132 0.000001099 0.000000199 40 1 0.000000117 -0.000000837 -0.000000371 41 1 -0.000000136 0.000001254 0.000000132 42 1 -0.000000034 -0.000001367 0.000001374 43 1 0.000000228 -0.000001441 -0.000000769 44 1 -0.000000322 0.000000394 0.000002446 45 1 0.000000158 -0.000000860 -0.000000664 46 1 -0.000000064 0.000000879 -0.000000139 47 1 0.000000044 -0.000000239 -0.000000427 48 1 -0.000000163 0.000001503 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002446 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000017 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 96 DE= -3.32D-11 DEPred=-3.56D-11 R= 9.31D-01 Trust test= 9.31D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00136 0.00227 0.00290 0.00321 0.00539 Eigenvalues --- 0.00651 0.00981 0.01255 0.01478 0.01504 Eigenvalues --- 0.01807 0.01896 0.02010 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02171 0.02176 0.02184 Eigenvalues --- 0.02195 0.02210 0.02213 0.02238 0.02246 Eigenvalues --- 0.02251 0.02270 0.02280 0.02307 0.02451 Eigenvalues --- 0.02468 0.02519 0.02893 0.03518 0.03921 Eigenvalues --- 0.04864 0.04926 0.05515 0.05561 0.05634 Eigenvalues --- 0.05715 0.05867 0.06105 0.06560 0.06672 Eigenvalues --- 0.07344 0.08181 0.08370 0.09244 0.12879 Eigenvalues --- 0.14259 0.15080 0.15181 0.15972 0.15982 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16016 Eigenvalues --- 0.16049 0.16072 0.16206 0.16838 0.17505 Eigenvalues --- 0.18014 0.19013 0.20245 0.21791 0.22087 Eigenvalues --- 0.22534 0.22728 0.23238 0.23870 0.24053 Eigenvalues --- 0.24518 0.24683 0.24776 0.25003 0.25013 Eigenvalues --- 0.25125 0.25672 0.25850 0.26643 0.27266 Eigenvalues --- 0.27823 0.29170 0.29419 0.31099 0.31394 Eigenvalues --- 0.32302 0.33078 0.33826 0.34444 0.34530 Eigenvalues --- 0.34539 0.34619 0.34789 0.35072 0.35319 Eigenvalues --- 0.35405 0.35420 0.35472 0.35541 0.35566 Eigenvalues --- 0.35609 0.35657 0.35828 0.35958 0.36060 Eigenvalues --- 0.36316 0.40900 0.41812 0.42489 0.42614 Eigenvalues --- 0.43063 0.44189 0.45027 0.45711 0.46387 Eigenvalues --- 0.46736 0.46898 0.47571 0.47664 0.47739 Eigenvalues --- 0.48958 0.49776 0.49827 0.51169 0.52664 Eigenvalues --- 0.53580 0.53934 0.55973 0.57076 0.61167 Eigenvalues --- 0.63533 0.66847 1.26501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.06511565D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86975 0.13025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 -0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 0.00000 2.52788 R5 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 -0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 -0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 -0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 -0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 -0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 -0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 -0.00000 0.00000 0.00000 2.06004 R24 2.63547 -0.00000 -0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 -0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 -0.00000 0.00000 0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 -0.00000 0.00000 -0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 0.00000 -0.00000 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-0.00000 -3.14014 D97 3.14081 0.00000 -0.00000 0.00000 0.00000 3.14081 D98 -0.00259 0.00000 -0.00000 0.00000 0.00000 -0.00259 D99 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D100 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D101 -3.13586 -0.00000 0.00000 -0.00000 0.00000 -3.13586 D102 0.01417 0.00000 0.00000 -0.00000 0.00000 0.01417 D103 0.00494 -0.00000 0.00000 -0.00000 0.00000 0.00494 D104 -3.12822 0.00000 0.00000 -0.00000 0.00000 -3.12822 D105 3.13674 -0.00000 -0.00000 0.00000 -0.00000 3.13674 D106 -0.00285 0.00000 -0.00000 0.00000 -0.00000 -0.00285 D107 -0.00408 -0.00000 -0.00000 0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 -0.00000 -0.00000 -0.00000 3.13952 D109 -0.00244 0.00000 -0.00000 0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D111 3.13084 0.00000 -0.00000 0.00000 -0.00000 3.13084 D112 -0.00680 -0.00000 -0.00000 -0.00000 -0.00000 -0.00680 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 -0.00000 0.00000 -3.13968 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 -0.00000 -0.00000 0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 -0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 -0.00000 0.00000 0.00183 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.348718D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722667 2.571859 2 9 0 -3.563211 -1.079027 1.751153 3 9 0 -7.003422 -1.085906 -1.415164 4 8 0 -0.861049 0.261817 -1.267195 5 7 0 -2.107418 2.032402 0.712552 6 7 0 1.542997 -1.031351 0.240431 7 7 0 -1.803214 2.730186 -0.401226 8 7 0 -3.486649 3.731693 0.713671 9 7 0 8.625022 0.979092 -1.666835 10 6 0 -1.548491 -0.219669 -0.143563 11 6 0 -0.888590 -1.574666 0.260129 12 6 0 -1.410698 0.799488 1.010317 13 6 0 -3.027495 -0.455815 -0.472250 14 6 0 -0.801807 -2.523287 -0.936536 15 6 0 0.472856 -1.397995 0.874657 16 6 0 -3.961874 -0.871108 0.476150 17 6 0 -3.506023 -0.266422 -1.770076 18 6 0 2.642429 -0.977844 1.065742 19 6 0 -5.299027 -1.089459 0.191717 20 6 0 -4.839472 -0.473304 -2.106980 21 6 0 -3.113889 2.640293 1.359470 22 6 0 2.393892 -1.320054 2.371695 23 6 0 -5.716082 -0.881636 -1.114391 24 6 0 3.935412 -0.568209 0.499881 25 6 0 -2.660007 3.737379 -0.356172 26 6 0 5.118500 -0.610067 1.251137 27 6 0 3.993890 -0.121226 -0.827455 28 6 0 6.324520 -0.212827 0.699305 29 6 0 5.195573 0.277636 -1.389810 30 6 0 6.370477 0.235314 -0.628197 31 6 0 7.613579 0.645431 -1.201621 32 1 0 -1.537100 -2.017812 1.022847 33 1 0 -0.349853 1.024249 1.148829 34 1 0 -1.820087 0.405597 1.940709 35 1 0 -0.139139 -2.106844 -1.696450 36 1 0 -1.790169 -2.680224 -1.376169 37 1 0 -0.406788 -3.491969 -0.619592 38 1 0 -1.040630 1.219524 -1.328222 39 1 0 -2.795523 0.044819 -2.527638 40 1 0 -5.988119 -1.409995 0.963783 41 1 0 -5.199833 -0.323443 -3.118367 42 1 0 -3.530524 2.262036 2.282759 43 1 0 3.076462 -1.352372 3.208769 44 1 0 -2.679232 4.499903 -1.122583 45 1 0 5.104012 -0.963576 2.277032 46 1 0 3.078094 -0.091471 -1.407345 47 1 0 7.235378 -0.249771 1.287312 48 1 0 5.231975 0.623972 -2.417294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609350 4.267314 6.290231 0.000000 5 N 5.067194 3.588735 6.182384 2.933906 0.000000 6 N 2.560303 5.325215 8.705472 3.118438 4.789051 7 N 5.928321 4.715976 6.529379 2.780364 1.349053 8 N 7.147303 4.921916 6.333158 4.780967 2.188577 9 N 9.349272 12.824645 15.766287 9.521540 11.043378 10 C 3.857283 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665183 2.951435 6.380927 2.403802 1.447121 13 C 5.008015 2.370424 4.134501 2.416696 2.905430 14 C 3.915739 4.115205 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246463 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244197 9.960372 4.387905 5.634481 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657515 21 C 5.947503 3.766782 6.059011 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132102 5.852650 23 C 7.483443 3.589590 1.337698 4.990209 4.985158 24 C 3.977949 7.619446 11.117261 5.178564 6.582112 25 C 7.068151 5.334263 6.576534 4.018177 2.086736 26 C 4.704933 8.708734 12.420812 6.546540 7.712756 27 C 4.969414 8.042162 11.055174 4.889838 6.650992 28 C 6.078748 9.981178 13.522843 7.464905 8.725755 29 C 6.287353 9.403323 12.274989 6.057883 7.799538 30 C 6.764199 10.298881 13.462024 7.259751 8.769369 31 C 8.189405 11.688168 14.720728 8.483559 10.004275 32 H 2.771391 2.348803 6.057477 3.301219 4.101924 33 H 3.280639 3.887445 7.436181 2.584530 2.072618 34 H 3.389968 2.297504 6.352435 3.351280 2.058501 35 H 4.375200 4.966553 6.945489 2.513159 5.177912 36 H 4.787009 3.935435 5.451731 3.087191 5.164518 37 H 3.825622 4.626633 7.066658 3.836229 5.931731 38 H 5.200452 4.596662 6.393548 0.976308 2.442041 39 H 6.453107 4.490037 4.496949 2.319051 3.863005 40 H 6.926578 2.570928 2.606772 5.836015 5.193559 41 H 8.345135 5.192463 2.595223 4.753359 5.457928 42 H 5.849397 3.383249 6.078188 4.871257 2.131552 43 H 2.448005 6.803280 11.093053 6.176071 6.675358 44 H 8.004608 6.337526 7.070041 4.613900 3.127819 45 H 4.437425 8.683930 12.658485 7.045927 7.964183 46 H 4.894124 7.420129 10.130446 3.957436 5.991189 47 H 6.781159 10.840311 14.517091 8.505255 9.634651 48 H 7.110464 9.880863 12.394873 6.211185 8.102240 6 7 8 9 10 6 N 0.000000 7 N 5.075235 0.000000 8 N 6.943190 2.253878 0.000000 9 N 7.604908 10.649704 12.646588 0.000000 10 C 3.219250 2.972023 4.483812 10.356531 0.000000 11 C 2.491624 4.450357 5.925627 10.037115 1.560273 12 C 3.559355 2.423658 3.604913 10.388218 1.545674 13 C 4.661389 3.413870 4.376352 11.801150 1.533380 14 C 3.018150 5.374789 7.004023 10.082911 2.548136 15 C 1.296870 4.883672 6.482075 8.863833 2.551679 16 C 5.512245 4.289396 4.633361 12.901378 2.575429 17 C 5.488156 3.708500 4.706835 12.195254 2.545518 18 C 1.375774 5.972037 7.737525 6.862069 4.427308 19 C 6.842444 5.211716 5.176936 14.199023 3.864644 20 C 6.823318 4.731893 5.241012 13.549752 3.840560 21 C 6.034883 2.196816 1.321802 12.236018 3.590121 22 C 2.312933 6.458268 7.927796 7.773209 4.804139 23 C 7.385945 5.372560 5.440127 14.471861 4.330072 24 C 2.450605 6.680062 8.580318 5.392703 5.532512 25 C 6.384509 1.323087 1.352011 11.690930 4.115689 26 C 3.739416 7.861153 9.653411 4.830702 6.822490 27 C 2.824108 6.474460 8.554444 4.833492 5.585282 28 C 4.872731 8.713929 10.574426 3.508789 7.918003 29 C 4.208616 7.481665 9.577897 3.511396 6.876252 30 C 5.065917 8.548984 10.544582 2.591322 7.946819 31 C 6.460889 9.677956 11.679402 1.162226 9.263445 32 H 3.327503 4.964100 6.078910 10.930898 2.143352 33 H 2.938292 2.724913 4.166426 9.406295 2.157392 34 H 4.033125 3.299797 3.917393 11.065422 2.192924 35 H 2.781686 5.276705 7.148638 9.291630 2.821198 36 H 4.054895 5.497565 6.954003 11.043156 2.762617 37 H 3.255140 6.380666 7.965201 10.132161 3.498290 38 H 3.768586 1.929496 4.057503 9.674569 1.931998 39 H 5.257671 3.566161 4.957497 11.490983 2.703490 40 H 7.575244 6.042994 5.723361 15.039009 4.727938 41 H 7.566268 5.314558 5.836407 13.961739 4.710895 42 H 6.384208 3.225917 2.150315 12.845331 3.996793 43 H 3.356427 7.315093 8.668775 7.745564 5.823344 44 H 7.090825 2.102299 2.147998 11.852361 4.950901 45 H 4.102825 8.278087 9.914087 5.632544 7.118179 46 H 2.440300 5.727233 7.887405 5.655249 4.797799 47 H 5.840380 9.665788 11.451768 3.488294 8.899700 48 H 4.838611 7.615415 9.771145 3.493146 7.201131 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835544 4.483664 17 C 3.561487 3.641035 1.396141 3.619532 4.909842 18 C 3.670600 4.426039 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853226 5.820329 20 C 4.735575 4.805625 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598409 6.105730 5.422874 22 C 3.911295 4.562972 6.182747 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184279 6.521188 24 C 4.933703 5.541843 7.031340 5.322299 3.580264 25 C 5.633433 3.472645 4.210866 6.556346 6.140182 26 C 6.164226 6.683956 8.327730 6.595177 4.727005 27 C 5.209024 5.782274 7.038321 5.364747 4.114001 28 C 7.353668 7.807375 9.428243 7.668033 5.973051 29 C 6.570415 7.048103 8.306546 6.634696 5.499055 30 C 7.533870 7.971807 9.424641 7.690683 6.301444 31 C 8.907998 9.292684 10.722741 8.996098 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832356 4.230106 3.105962 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740952 39 H 3.745767 3.873550 2.128160 3.619624 4.933521 40 H 5.150480 5.082988 3.426069 5.634578 6.461601 41 H 5.618417 5.715291 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902541 6.380366 5.604072 43 H 4.946264 5.440432 7.184150 5.796169 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979243 45 H 6.352370 6.866907 8.598708 6.902059 4.858290 46 H 4.551365 5.175728 6.187517 4.603154 3.701595 47 H 8.295138 8.713915 10.414657 8.643537 6.871711 48 H 7.033058 7.476926 8.553828 6.964511 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631427 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289152 6.805321 4.477670 4.968743 22 C 6.647586 7.285149 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903128 7.785803 1.469627 9.254271 9.154415 25 C 4.860635 4.329583 7.236780 5.528379 5.054231 26 C 9.117123 9.144847 2.510091 10.482226 10.509846 27 C 8.096659 7.560311 2.478797 9.398643 8.932493 28 C 10.309851 10.136088 3.778534 11.667603 11.514244 29 C 9.415957 8.726877 3.758258 10.700785 10.088626 30 C 10.449939 9.954942 4.270775 11.773046 11.329250 31 C 11.794317 11.171400 5.699850 13.102924 12.535938 32 H 2.737396 3.839849 4.307184 3.962917 4.804892 33 H 4.134195 4.488568 3.601255 5.466090 5.744531 34 H 2.891740 4.130849 4.753265 4.170994 5.125714 35 H 4.567334 3.837770 4.079396 5.587906 4.993007 36 H 3.379391 2.987600 5.339378 4.159433 3.834427 37 H 4.550626 4.618769 4.296382 5.510379 5.565371 38 H 4.019971 2.912291 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865559 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642319 4.776941 7.076955 4.328115 5.335283 43 H 7.565513 8.324500 2.218383 8.906208 9.575592 44 H 5.748815 4.880644 7.944467 6.311235 5.510759 45 H 9.243485 9.539277 2.743505 10.610731 10.878089 46 H 7.329157 6.596422 2.663010 8.586568 7.957584 47 H 11.243776 11.168062 4.655573 12.610183 12.544848 48 H 9.753673 8.807060 4.626348 10.983842 10.135796 21 22 23 24 25 21 C 0.000000 22 C 6.858907 0.000000 23 C 5.029452 8.838364 0.000000 24 C 7.792690 2.538748 9.790579 0.000000 25 C 2.086392 7.652501 5.590151 7.922780 0.000000 26 C 8.851487 3.030383 11.093135 1.402083 9.054772 27 C 7.932790 3.772498 9.743926 1.401797 7.706184 28 C 9.882291 4.412785 12.194789 2.423614 9.871164 29 C 9.065751 4.954891 10.976519 2.423714 8.645713 30 C 9.984385 5.218405 12.147792 2.801384 9.689587 31 C 11.207910 6.623961 13.417131 4.230478 10.762039 32 H 4.929252 4.214137 4.829345 5.685352 6.023689 33 H 3.208717 3.810419 6.127884 4.617418 3.868192 34 H 2.646815 4.573974 5.115602 6.012491 4.133025 35 H 6.381466 4.856448 5.739531 4.877831 6.504311 36 H 6.127305 5.779525 4.326226 6.384547 6.556114 37 H 6.989258 4.637760 5.936941 5.353157 7.576929 38 H 3.679766 5.651087 5.130346 5.594545 3.147516 39 H 4.684811 7.266111 3.374203 7.405887 4.285864 40 H 4.982229 8.499907 2.161475 9.969969 6.270093 41 H 5.760723 9.423305 2.143365 9.828750 5.529079 42 H 1.081261 6.923725 5.118590 8.181022 3.146171 43 H 7.594849 1.080574 9.809186 2.948013 8.457035 44 H 3.131719 8.474577 6.179279 8.489503 1.081295 45 H 9.020183 2.735103 11.339440 2.163379 9.450541 46 H 7.311530 4.032207 8.834462 2.144710 6.977884 47 H 10.745465 5.075568 13.187409 3.407526 10.794306 48 H 9.379922 5.896470 11.127639 3.407679 8.730687 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429096 32 H 6.806678 6.132903 8.072652 7.511250 8.386435 33 H 5.708270 4.907740 6.802917 6.144417 6.995933 34 H 7.046352 6.460851 8.261849 7.767124 8.585663 35 H 6.210586 4.666879 7.148834 5.851404 7.000140 36 H 7.675806 6.348614 8.731771 7.586153 8.698044 37 H 6.506442 5.547169 7.602813 6.796294 7.734599 38 H 6.923538 5.234001 7.772253 6.307231 7.508875 39 H 8.794304 7.001023 9.677537 8.075053 9.362677 40 H 11.139096 10.223011 12.373530 11.552596 12.568864 41 H 11.209046 9.477009 12.140740 10.555268 11.848427 42 H 9.171632 8.483523 10.283684 9.673177 10.517180 43 H 2.924595 4.318391 4.259795 5.319256 5.300339 44 H 9.620341 8.122345 10.324565 8.939323 10.016405 45 H 1.085191 3.402906 2.131310 3.872302 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311701 3.267959 0.000000 34 H 9.946146 2.606811 1.780840 0.000000 35 H 8.241633 3.058889 4.236007 4.729363 0.000000 36 H 9.976018 2.501622 4.708847 4.530438 1.776864 37 H 9.043402 2.479587 4.850441 4.872738 1.774776 38 H 8.674153 4.031669 2.578970 3.457737 3.465978 39 H 10.510398 4.294651 4.522941 4.587785 3.518083 40 H 13.925514 4.492717 6.144089 4.650081 6.463204 41 H 12.992158 5.782401 6.599056 6.127678 5.550945 42 H 11.787508 4.886534 3.596467 2.547343 6.813421 43 H 6.635374 5.148400 4.650948 5.354869 5.913586 44 H 10.991140 6.956144 4.760829 5.185097 7.101444 45 H 4.581251 6.840231 5.913454 7.066180 6.677294 46 H 4.599562 5.560274 4.419240 5.953884 3.807348 47 H 2.671930 8.952781 7.692727 9.102631 8.169153 48 H 2.674015 8.039525 6.635831 8.292855 6.068429 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971416 4.806462 0.000000 39 H 3.124497 4.674994 2.428617 0.000000 40 H 4.971080 6.163842 6.053537 4.949664 0.000000 41 H 4.496163 6.265518 4.783758 2.503055 4.297202 42 H 6.390815 7.161699 4.508391 5.347541 4.611213 43 H 6.816813 5.600648 6.644500 8.326988 9.338625 44 H 7.239403 8.323882 3.672627 4.672845 7.087210 45 H 7.988898 6.719533 7.451202 9.300773 11.178519 46 H 5.513856 4.932377 4.323061 5.981055 9.463455 47 H 9.719143 8.517678 8.802963 10.735903 13.278241 48 H 7.830208 7.208907 6.394242 8.049119 11.893663 41 42 43 44 45 41 H 0.000000 42 H 6.216386 0.000000 43 H 10.468449 7.587733 0.000000 44 H 5.796659 4.162823 9.281042 0.000000 45 H 11.648577 9.217365 2.265007 10.098806 0.000000 46 H 8.456092 7.926519 4.785226 7.369438 4.294129 47 H 13.192798 11.099763 4.712145 11.254621 2.455969 48 H 10.498177 10.077456 6.340722 8.904286 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188438073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2737 1994. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2800 2559. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000220 -0.000001254 -0.000000845 2 9 0.000000142 -0.000001091 -0.000000322 3 9 -0.000000006 0.000000297 -0.000000163 4 8 -0.000000079 0.000000574 0.000000231 5 7 -0.000000061 -0.000000464 0.000001125 6 7 0.000000034 -0.000000044 -0.000000541 7 7 -0.000000206 0.000000089 0.000001524 8 7 -0.000000180 -0.000000560 0.000002063 9 7 -0.000000124 0.000001331 0.000000121 10 6 0.000000003 -0.000000030 -0.000000003 11 6 0.000000105 -0.000000182 -0.000000693 12 6 -0.000000011 -0.000000595 0.000000530 13 6 0.000000004 0.000000054 -0.000000028 14 6 0.000000093 0.000000420 -0.000001170 15 6 0.000000126 -0.000000425 -0.000000697 16 6 0.000000076 -0.000000475 -0.000000196 17 6 -0.000000084 0.000000678 0.000000067 18 6 0.000000118 -0.000000387 -0.000000554 19 6 0.000000051 -0.000000412 -0.000000264 20 6 -0.000000073 0.000000770 0.000000043 21 6 -0.000000113 -0.000000888 0.000001555 22 6 0.000000175 -0.000001062 -0.000000723 23 6 -0.000000005 0.000000218 -0.000000108 24 6 0.000000037 -0.000000027 -0.000000430 25 6 -0.000000223 0.000000008 0.000002047 26 6 0.000000132 -0.000000326 -0.000000487 27 6 -0.000000013 0.000000649 -0.000000244 28 6 0.000000053 0.000000054 -0.000000456 29 6 -0.000000005 0.000000981 -0.000000018 30 6 0.000000007 0.000000693 -0.000000156 31 6 -0.000000253 0.000000990 0.000000079 32 1 0.000000161 -0.000000605 -0.000000892 33 1 -0.000000010 -0.000000603 0.000000577 34 1 0.000000064 -0.000001081 0.000000338 35 1 0.000000037 0.000000835 -0.000001003 36 1 0.000000085 0.000000578 -0.000001210 37 1 0.000000170 0.000000280 -0.000001685 38 1 -0.000000143 0.000000601 0.000000705 39 1 -0.000000128 0.000001099 0.000000204 40 1 0.000000125 -0.000000837 -0.000000372 41 1 -0.000000133 0.000001256 0.000000134 42 1 -0.000000026 -0.000001355 0.000001352 43 1 0.000000229 -0.000001435 -0.000000769 44 1 -0.000000322 0.000000402 0.000002432 45 1 0.000000150 -0.000000843 -0.000000664 46 1 -0.000000073 0.000000865 -0.000000146 47 1 0.000000042 -0.000000228 -0.000000412 48 1 -0.000000170 0.000001488 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002432 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000020 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 97 Trust test= 0.00D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00132 0.00218 0.00297 0.00324 0.00539 Eigenvalues --- 0.00645 0.00982 0.01262 0.01467 0.01504 Eigenvalues --- 0.01806 0.01896 0.02015 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02171 0.02176 0.02184 Eigenvalues --- 0.02195 0.02209 0.02213 0.02238 0.02247 Eigenvalues --- 0.02251 0.02270 0.02281 0.02308 0.02451 Eigenvalues --- 0.02468 0.02518 0.02892 0.03524 0.03921 Eigenvalues --- 0.04861 0.04926 0.05521 0.05566 0.05636 Eigenvalues --- 0.05716 0.05862 0.06114 0.06562 0.06678 Eigenvalues --- 0.07324 0.08202 0.08374 0.09248 0.12863 Eigenvalues --- 0.14268 0.15054 0.15134 0.15970 0.15983 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16016 Eigenvalues --- 0.16053 0.16073 0.16205 0.16850 0.17499 Eigenvalues --- 0.17996 0.19045 0.20190 0.21768 0.22084 Eigenvalues --- 0.22537 0.22731 0.23231 0.23862 0.24073 Eigenvalues --- 0.24498 0.24680 0.24778 0.25010 0.25017 Eigenvalues --- 0.25124 0.25678 0.25850 0.26650 0.27323 Eigenvalues --- 0.27806 0.29177 0.29416 0.31066 0.31409 Eigenvalues --- 0.32302 0.33077 0.33843 0.34446 0.34533 Eigenvalues --- 0.34537 0.34622 0.34789 0.35099 0.35312 Eigenvalues --- 0.35404 0.35420 0.35468 0.35540 0.35571 Eigenvalues --- 0.35609 0.35662 0.35828 0.35964 0.36060 Eigenvalues --- 0.36309 0.40911 0.41819 0.42487 0.42518 Eigenvalues --- 0.43043 0.44156 0.45030 0.45717 0.46381 Eigenvalues --- 0.46747 0.46948 0.47585 0.47665 0.47745 Eigenvalues --- 0.48940 0.49789 0.49920 0.51202 0.52656 Eigenvalues --- 0.53593 0.53918 0.55964 0.57089 0.61172 Eigenvalues --- 0.63526 0.66791 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-7.96895210D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32451168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96766 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A17 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 0.00000 0.00000 -0.00000 -0.00000 1.94468 A22 1.89453 -0.00000 0.00000 0.00000 0.00000 1.89453 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94487 -0.00000 0.00000 0.00000 0.00000 1.94487 A26 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14875 0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 -0.00000 0.00000 -0.00000 -0.00000 2.02963 A30 1.92060 -0.00000 0.00000 0.00000 0.00000 1.92060 A31 1.93095 0.00000 0.00000 0.00000 0.00000 1.93095 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 0.00000 -0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 -0.00000 0.00000 0.00000 0.00000 2.18989 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15840 -0.00000 0.00000 0.00000 0.00000 2.15840 A42 2.13366 -0.00000 0.00000 -0.00000 -0.00000 2.13366 A43 2.05312 -0.00000 0.00000 0.00000 0.00000 2.05312 A44 2.09637 0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00019 -0.00000 0.00000 -0.00000 -0.00000 2.00019 A46 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A47 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.04919 0.00000 0.00000 -0.00000 -0.00000 2.04919 A49 2.11134 -0.00000 0.00000 0.00000 0.00000 2.11134 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 A52 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A53 2.09289 0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92836 A55 2.14378 0.00000 0.00000 -0.00000 -0.00000 2.14378 A56 2.21103 0.00000 0.00000 0.00000 0.00000 2.21103 A57 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A58 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A59 2.25243 0.00000 0.00000 0.00000 0.00000 2.25243 A60 2.06952 0.00000 0.00000 0.00000 0.00000 2.06952 A61 2.08599 -0.00000 0.00000 -0.00000 -0.00000 2.08599 A62 2.12767 0.00000 0.00000 -0.00000 -0.00000 2.12767 A63 2.12675 0.00000 0.00000 0.00000 0.00000 2.12675 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A66 2.00389 0.00000 0.00000 -0.00000 -0.00000 2.00389 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15671 -0.00000 0.00000 -0.00000 -0.00000 2.15671 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A71 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A72 2.10870 -0.00000 0.00000 0.00000 0.00000 2.10870 A73 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A74 2.10316 0.00000 0.00000 -0.00000 -0.00000 2.10316 A75 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A79 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A80 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A81 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A82 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D1 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D2 3.12627 0.00000 0.00000 0.00000 0.00000 3.12627 D3 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D4 3.13251 -0.00000 0.00000 0.00001 0.00001 3.13252 D5 -2.79521 0.00000 0.00000 -0.00000 -0.00000 -2.79521 D6 -0.71522 -0.00000 0.00000 -0.00000 -0.00000 -0.71523 D7 1.40802 -0.00000 0.00000 -0.00000 -0.00000 1.40801 D8 3.10170 0.00000 0.00000 -0.00000 -0.00000 3.10170 D9 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D10 -0.99481 -0.00000 0.00000 0.00000 0.00000 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0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.534799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722660 2.571856 2 9 0 -3.563213 -1.079040 1.751146 3 9 0 -7.003418 -1.085904 -1.415177 4 8 0 -0.861048 0.261831 -1.267188 5 7 0 -2.107425 2.032400 0.712569 6 7 0 1.542999 -1.031351 0.240427 7 7 0 -1.803223 2.730192 -0.401204 8 7 0 -3.486663 3.731686 0.713698 9 7 0 8.625030 0.979063 -1.666846 10 6 0 -1.548491 -0.219664 -0.143561 11 6 0 -0.888588 -1.574663 0.260123 12 6 0 -1.410702 0.799486 1.010326 13 6 0 -3.027494 -0.455811 -0.472252 14 6 0 -0.801804 -2.523276 -0.936548 15 6 0 0.472857 -1.397993 0.874651 16 6 0 -3.961874 -0.871113 0.476143 17 6 0 -3.506021 -0.266410 -1.770077 18 6 0 2.642430 -0.977840 1.065739 19 6 0 -5.299026 -1.089466 0.191707 20 6 0 -4.839469 -0.473292 -2.106985 21 6 0 -3.113900 2.640283 1.359491 22 6 0 2.393890 -1.320047 2.371693 23 6 0 -5.716079 -0.881633 -1.114400 24 6 0 3.935414 -0.568209 0.499878 25 6 0 -2.660019 3.737381 -0.356143 26 6 0 5.118493 -0.610012 1.251153 27 6 0 3.993903 -0.121286 -0.827478 28 6 0 6.324514 -0.212780 0.699319 29 6 0 5.195588 0.277569 -1.389834 30 6 0 6.370482 0.235299 -0.628204 31 6 0 7.613586 0.645409 -1.201630 32 1 0 -1.537098 -2.017814 1.022839 33 1 0 -0.349858 1.024248 1.148840 34 1 0 -1.820091 0.405588 1.940716 35 1 0 -0.139139 -2.106826 -1.696461 36 1 0 -1.790166 -2.680215 -1.376179 37 1 0 -0.406780 -3.491958 -0.619610 38 1 0 -1.040633 1.219538 -1.328210 39 1 0 -2.795521 0.044839 -2.527636 40 1 0 -5.988119 -1.410008 0.963770 41 1 0 -5.199829 -0.323424 -3.118372 42 1 0 -3.530533 2.262017 2.282776 43 1 0 3.076460 -1.352367 3.208768 44 1 0 -2.679247 4.499911 -1.122549 45 1 0 5.103996 -0.963468 2.277066 46 1 0 3.078116 -0.091571 -1.407381 47 1 0 7.235364 -0.249680 1.287340 48 1 0 5.231999 0.623857 -2.417334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429696 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609344 4.267314 6.290231 0.000000 5 N 5.067183 3.588735 6.182384 2.933906 0.000000 6 N 2.560303 5.325218 8.705472 3.118439 4.789059 7 N 5.928310 4.715975 6.529376 2.780364 1.349053 8 N 7.147291 4.921914 6.333154 4.780968 2.188577 9 N 9.349273 12.824653 15.766288 9.521546 11.043402 10 C 3.857277 2.896125 5.667769 1.402481 2.473289 11 C 2.832783 3.102001 6.358983 2.388754 3.834211 12 C 3.665173 2.951436 6.380927 2.403802 1.447121 13 C 5.008012 2.370424 4.134501 2.416696 2.905429 14 C 3.915744 4.115203 6.383976 2.805291 5.017810 15 C 1.748805 4.142443 7.825306 3.020231 4.295547 16 C 5.219489 1.351960 3.588067 3.733348 3.453298 17 C 6.246461 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244200 9.960372 4.387903 5.634483 19 C 6.523756 2.333454 2.342443 4.863129 4.494848 20 C 7.389497 4.108641 2.352991 4.132009 4.657514 21 C 5.947491 3.766781 6.059010 4.199025 1.342021 22 C 1.712040 5.994184 10.134328 5.132096 5.852643 23 C 7.483442 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619450 11.117261 5.178565 6.582120 25 C 7.068140 5.334261 6.576530 4.018177 2.086736 26 C 4.704933 8.708730 12.420810 6.546530 7.712736 27 C 4.969415 8.042176 11.055178 4.889855 6.651039 28 C 6.078749 9.981176 13.522840 7.464898 8.725744 29 C 6.287354 9.403336 12.274993 6.057898 7.799586 30 C 6.764200 10.298888 13.462025 7.259755 8.769388 31 C 8.189406 11.688175 14.720729 8.483564 10.004297 32 H 2.771392 2.348802 6.057478 3.301219 4.101923 33 H 3.280627 3.887446 7.436181 2.584528 2.072618 34 H 3.389958 2.297505 6.352437 3.351280 2.058500 35 H 4.375206 4.966550 6.945483 2.513159 5.177912 36 H 4.787013 3.935431 5.451729 3.087195 5.164519 37 H 3.825630 4.626632 7.066659 3.836229 5.931731 38 H 5.200445 4.596662 6.393546 0.976308 2.442042 39 H 6.453104 4.490037 4.496948 2.319052 3.863004 40 H 6.926577 2.570928 2.606773 5.836015 5.193559 41 H 8.345133 5.192463 2.595223 4.753359 5.457927 42 H 5.849385 3.383247 6.078188 4.871256 2.131551 43 H 2.448004 6.803280 11.093052 6.176065 6.675351 44 H 8.004597 6.337524 7.070036 4.613901 3.127819 45 H 4.437426 8.683920 12.658481 7.045910 7.964137 46 H 4.894125 7.420150 10.130453 3.957469 5.991267 47 H 6.781159 10.840305 14.517087 8.505243 9.634623 48 H 7.110465 9.880882 12.394879 6.211209 8.102310 6 7 8 9 10 6 N 0.000000 7 N 5.075243 0.000000 8 N 6.943198 2.253878 0.000000 9 N 7.604908 10.649731 12.646622 0.000000 10 C 3.219254 2.972023 4.483812 10.356538 0.000000 11 C 2.491624 4.450358 5.925627 10.037114 1.560273 12 C 3.559362 2.423658 3.604913 10.388235 1.545674 13 C 4.661391 3.413869 4.376350 11.801154 1.533380 14 C 3.018147 5.374789 7.004022 10.082902 2.548136 15 C 1.296870 4.883673 6.482076 8.863832 2.551679 16 C 5.512246 4.289395 4.633359 12.901384 2.575429 17 C 5.488157 3.708497 4.706833 12.195256 2.545518 18 C 1.375774 5.972040 7.737529 6.862069 4.427309 19 C 6.842445 5.211714 5.176933 14.199027 3.864644 20 C 6.823318 4.731890 5.241009 13.549753 3.840559 21 C 6.034890 2.196816 1.321802 12.236047 3.590120 22 C 2.312932 6.458262 7.927790 7.773211 4.804135 23 C 7.385945 5.372558 5.440124 14.471863 4.330072 24 C 2.450605 6.680071 8.580328 5.392703 5.532514 25 C 6.384517 1.323087 1.352011 11.690963 4.115689 26 C 3.739418 7.861132 9.653388 4.830702 6.822483 27 C 2.824105 6.474512 8.554501 4.833492 5.585299 28 C 4.872733 8.713916 10.574413 3.508789 7.917999 29 C 4.208614 7.481719 9.577957 3.511396 6.876267 30 C 5.065917 8.549005 10.544607 2.591321 7.946824 31 C 6.460888 9.677980 11.679431 1.162226 9.263451 32 H 3.327502 4.964099 6.078907 10.930897 2.143352 33 H 2.938300 2.724913 4.166427 9.406315 2.157392 34 H 4.033132 3.299797 3.917392 11.065439 2.192924 35 H 2.781685 5.276704 7.148636 9.291623 2.821197 36 H 4.054893 5.497568 6.954003 11.043148 2.762619 37 H 3.255133 6.380667 7.965201 10.132143 3.498290 38 H 3.768591 1.929497 4.057504 9.674583 1.931998 39 H 5.257672 3.566159 4.957495 11.490985 2.703491 40 H 7.575245 6.042993 5.723358 15.039013 4.727937 41 H 7.566268 5.314555 5.836404 13.961738 4.710895 42 H 6.384214 3.225916 2.150316 12.845357 3.996792 43 H 3.356427 7.315086 8.668768 7.745567 5.823340 44 H 7.090833 2.102299 2.147998 11.852397 4.950900 45 H 4.102830 8.278040 9.914031 5.632544 7.118165 46 H 2.440295 5.727322 7.887496 5.655249 4.797827 47 H 5.840382 9.665758 11.451734 3.488294 8.899691 48 H 4.838608 7.615496 9.771235 3.493146 7.201154 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073057 0.000000 15 C 1.504125 2.897433 3.867081 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835542 4.483665 17 C 3.561487 3.641035 1.396141 3.619531 4.909841 18 C 3.670600 4.426041 5.897964 4.273205 2.218128 19 C 4.437573 4.399697 2.449942 4.853223 5.820330 20 C 4.735575 4.805625 2.440473 4.677082 6.161659 21 C 4.891461 2.532061 3.598408 6.105729 5.422874 22 C 3.911294 4.562966 6.182745 4.754438 2.436714 23 C 5.066979 5.086934 2.796814 5.184277 6.521188 24 C 4.933703 5.541850 7.031341 5.322297 3.580265 25 C 5.633432 3.472645 4.210864 6.556345 6.140182 26 C 6.164228 6.683941 8.327725 6.595190 4.727007 27 C 5.209022 5.782310 7.038332 5.364724 4.113999 28 C 7.353670 7.807367 9.428239 7.668042 5.973052 29 C 6.570413 7.048138 8.306557 6.634675 5.499053 30 C 7.533870 7.971821 9.424644 7.690677 6.301444 31 C 8.907997 9.292700 10.722745 8.996089 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832357 4.230107 3.105963 35 H 2.161734 4.170158 3.545015 1.090882 2.736349 36 H 2.170846 4.236474 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718689 38 H 3.217682 2.404609 2.736252 3.770822 3.740952 39 H 3.745768 3.873550 2.128160 3.619625 4.933520 40 H 5.150480 5.082988 3.426069 5.634575 6.461602 41 H 5.618417 5.715291 3.426151 5.379807 7.019850 42 H 5.078495 2.872596 3.902540 6.380364 5.604072 43 H 4.946264 5.440426 7.184147 5.796171 3.496988 44 H 6.482182 4.455503 5.010323 7.272176 6.979244 45 H 6.352377 6.866872 8.598698 6.902086 4.858295 46 H 4.551359 5.175788 6.187537 4.603113 3.701592 47 H 8.295141 8.713895 10.414649 8.643552 6.871713 48 H 7.033054 7.476977 8.553844 6.964478 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631429 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718772 4.289150 6.805324 4.477669 4.968741 22 C 6.647585 7.285146 1.372732 7.999154 8.549680 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903130 7.785803 1.469627 9.254273 9.154415 25 C 4.860632 4.329580 7.236784 5.528377 5.054228 26 C 9.117119 9.144842 2.510092 10.482223 10.509842 27 C 8.096670 7.560319 2.478797 9.398651 8.932498 28 C 10.309849 10.136084 3.778534 11.667602 11.514240 29 C 9.415968 8.726884 3.758259 10.700794 10.088631 30 C 10.449943 9.954944 4.270775 11.773049 11.329250 31 C 11.794322 11.171401 5.699850 13.102928 12.535938 32 H 2.737396 3.839851 4.307185 3.962918 4.804893 33 H 4.134195 4.488567 3.601257 5.466091 5.744530 34 H 2.891742 4.130851 4.753268 4.170996 5.125716 35 H 4.567329 3.837766 4.079398 5.587900 4.993001 36 H 3.379388 2.987602 5.339378 4.159428 3.834427 37 H 4.550626 4.618770 4.296379 5.510379 5.565372 38 H 4.019970 2.912288 4.911662 5.076963 4.231231 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642318 4.776940 7.076958 4.328115 5.335282 43 H 7.565512 8.324497 2.218383 8.906208 9.575590 44 H 5.748813 4.880641 7.944471 6.311231 5.510755 45 H 9.243476 9.539269 2.743506 10.610724 10.878083 46 H 7.329175 6.596436 2.663010 8.586581 7.957594 47 H 11.243770 11.168054 4.655574 12.610178 12.544842 48 H 9.753688 8.807071 4.626348 10.983854 10.135804 21 22 23 24 25 21 C 0.000000 22 C 6.858900 0.000000 23 C 5.029450 8.838363 0.000000 24 C 7.792700 2.538749 9.790580 0.000000 25 C 2.086392 7.652494 5.590148 7.922791 0.000000 26 C 8.851465 3.030382 11.093132 1.402083 9.054749 27 C 7.932840 3.772501 9.743932 1.401797 7.706241 28 C 9.882279 4.412785 12.194787 2.423614 9.871150 29 C 9.065804 4.954894 10.976525 2.423714 8.645773 30 C 9.984407 5.218407 12.147794 2.801384 9.689611 31 C 11.207935 6.623962 13.417133 4.230478 10.762068 32 H 4.929250 4.214137 4.829346 5.685352 6.023688 33 H 3.208718 3.810412 6.127885 4.617426 3.868193 34 H 2.646814 4.573969 5.115604 6.012498 4.133024 35 H 6.381464 4.856453 5.739525 4.877831 6.504310 36 H 6.127304 5.779527 4.326224 6.384546 6.556116 37 H 6.989257 4.637763 5.936941 5.353150 7.576929 38 H 3.679767 5.651081 5.130344 5.594550 3.147516 39 H 4.684810 7.266108 3.374203 7.405887 4.285861 40 H 4.982227 8.499907 2.161475 9.969971 6.270091 41 H 5.760721 9.423303 2.143365 9.828749 5.529075 42 H 1.081261 6.923718 5.118590 8.181031 3.146171 43 H 7.594842 1.080574 9.809185 2.948015 8.457028 44 H 3.131719 8.474571 6.179275 8.489514 1.081295 45 H 9.020132 2.735101 11.339435 2.163380 9.450488 46 H 7.311612 4.032210 8.834472 2.144710 6.977978 47 H 10.745434 5.075567 13.187404 3.407526 10.794272 48 H 9.380000 5.896473 11.127648 3.407679 8.730778 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806681 6.132900 8.072654 7.511247 8.386434 33 H 5.708251 4.907784 6.802907 6.144459 6.995949 34 H 7.046338 6.460884 8.261842 7.767156 8.585676 35 H 6.210602 4.666856 7.148845 5.851383 7.000136 36 H 7.675818 6.348595 8.731779 7.586135 8.698039 37 H 6.506459 5.547131 7.602822 6.796257 7.734585 38 H 6.923525 5.234033 7.772245 6.307263 7.508886 39 H 8.794299 7.001030 9.677533 8.075059 9.362678 40 H 11.139093 10.223020 12.373529 11.552604 12.568868 41 H 11.209042 9.477013 12.140736 10.555270 11.848426 42 H 9.171611 8.483570 10.283672 9.673226 10.517200 43 H 2.924593 4.318396 4.259794 5.319261 5.300342 44 H 9.620318 8.122405 10.324551 8.939387 10.016431 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149479 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311719 3.267958 0.000000 34 H 9.946161 2.606810 1.780840 0.000000 35 H 8.241627 3.058889 4.236008 4.729364 0.000000 36 H 9.976011 2.501621 4.708848 4.530438 1.776864 37 H 9.043386 2.479588 4.850440 4.872739 1.774776 38 H 8.674166 4.031669 2.578970 3.457737 3.465977 39 H 10.510399 4.294652 4.522940 4.587786 3.518079 40 H 13.925519 4.492717 6.144089 4.650083 6.463199 41 H 12.992157 5.782402 6.599055 6.127680 5.550939 42 H 11.787532 4.886530 3.596467 2.547341 6.813419 43 H 6.635377 5.148399 4.650941 5.354864 5.913591 44 H 10.991172 6.956143 4.760829 5.185096 7.101443 45 H 4.581250 6.840238 5.913412 7.066147 6.677324 46 H 4.599561 5.560267 4.419313 5.953936 3.807302 47 H 2.671930 8.952784 7.692703 9.102612 8.169172 48 H 2.674016 8.039520 6.635890 8.292901 6.068395 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971420 4.806462 0.000000 39 H 3.124502 4.674996 2.428615 0.000000 40 H 4.971075 6.163842 6.053536 4.949664 0.000000 41 H 4.496164 6.265519 4.783756 2.503054 4.297202 42 H 6.390813 7.161698 4.508390 5.347540 4.611212 43 H 6.816815 5.600651 6.644495 8.326985 9.338625 44 H 7.239406 8.323883 3.672628 4.672842 7.087207 45 H 7.988924 6.719572 7.451175 9.300765 11.178513 46 H 5.513821 4.932313 4.323120 5.981069 9.463469 47 H 9.719158 8.517699 8.802945 10.735895 13.278237 48 H 7.830179 7.208853 6.394290 8.049131 11.893675 41 42 43 44 45 41 H 0.000000 42 H 6.216386 0.000000 43 H 10.468446 7.587726 0.000000 44 H 5.796654 4.162824 9.281035 0.000000 45 H 11.648571 9.217314 2.264998 10.098751 0.000000 46 H 8.456099 7.926593 4.785232 7.369536 4.294130 47 H 13.192792 11.099733 4.712143 11.254586 2.455968 48 H 10.498182 10.077528 6.340728 8.904385 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757833 0.0627616 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186667071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3392 447. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3088 359. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 -0.000001251 -0.000000983 2 9 0.000000140 -0.000001083 -0.000000338 3 9 0.000000024 0.000000297 -0.000000136 4 8 -0.000000134 0.000000584 0.000000125 5 7 -0.000000013 -0.000000507 0.000001011 6 7 0.000000112 -0.000000087 -0.000000435 7 7 -0.000000249 0.000000117 0.000001603 8 7 -0.000000223 -0.000000334 0.000001918 9 7 -0.000000123 0.000001339 0.000000122 10 6 0.000000199 -0.000000050 0.000000166 11 6 0.000000185 -0.000000167 -0.000000614 12 6 -0.000000031 -0.000000503 0.000000454 13 6 0.000000074 0.000000123 -0.000000194 14 6 0.000000131 0.000000361 -0.000001223 15 6 0.000000101 -0.000000352 -0.000000618 16 6 -0.000000041 -0.000000554 0.000000091 17 6 -0.000000173 0.000000689 -0.000000069 18 6 0.000000086 -0.000000344 -0.000000666 19 6 -0.000000023 -0.000000395 -0.000000329 20 6 -0.000000209 0.000000715 0.000000143 21 6 0.000000050 -0.000001062 0.000001582 22 6 0.000000312 -0.000001041 -0.000000727 23 6 0.000000116 0.000000278 -0.000000260 24 6 0.000000054 -0.000000035 -0.000000433 25 6 -0.000000228 -0.000000088 0.000002089 26 6 -0.000000024 -0.000000352 -0.000000544 27 6 -0.000000129 0.000000599 -0.000000081 28 6 -0.000000026 -0.000000113 -0.000000098 29 6 -0.000000283 0.000001002 -0.000000112 30 6 -0.000000063 0.000000689 -0.000000171 31 6 0.000000142 0.000001121 -0.000000114 32 1 0.000000154 -0.000000636 -0.000000889 33 1 -0.000000061 -0.000000585 0.000000590 34 1 0.000000042 -0.000001147 0.000000345 35 1 0.000000033 0.000000842 -0.000000988 36 1 0.000000057 0.000000589 -0.000001223 37 1 0.000000141 0.000000290 -0.000001679 38 1 -0.000000103 0.000000604 0.000000721 39 1 -0.000000088 0.000001085 0.000000238 40 1 0.000000144 -0.000000841 -0.000000358 41 1 -0.000000111 0.000001248 0.000000173 42 1 -0.000000120 -0.000001344 0.000001453 43 1 0.000000246 -0.000001432 -0.000000781 44 1 -0.000000324 0.000000399 0.000002431 45 1 0.000000174 -0.000000887 -0.000000700 46 1 -0.000000029 0.000000913 -0.000000134 47 1 0.000000144 -0.000000250 -0.000000421 48 1 -0.000000139 0.000001559 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 RMS 0.000000674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000063 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 98 DE= -5.46D-11 DEPred=-7.53D-12 R= 7.24D+00 Trust test= 7.24D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00135 0.00243 0.00283 0.00316 0.00539 Eigenvalues --- 0.00656 0.00981 0.01254 0.01493 0.01506 Eigenvalues --- 0.01807 0.01895 0.02010 0.02059 0.02075 Eigenvalues --- 0.02136 0.02144 0.02169 0.02176 0.02184 Eigenvalues --- 0.02196 0.02210 0.02213 0.02238 0.02246 Eigenvalues --- 0.02250 0.02270 0.02280 0.02308 0.02451 Eigenvalues --- 0.02467 0.02519 0.02891 0.03511 0.03916 Eigenvalues --- 0.04851 0.04923 0.05507 0.05557 0.05634 Eigenvalues --- 0.05716 0.05864 0.06099 0.06557 0.06673 Eigenvalues --- 0.07368 0.08169 0.08369 0.09241 0.12871 Eigenvalues --- 0.14194 0.15074 0.15195 0.15971 0.15983 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16054 0.16075 0.16204 0.16848 0.17506 Eigenvalues --- 0.17990 0.19028 0.20291 0.21819 0.22083 Eigenvalues --- 0.22544 0.22725 0.23211 0.23864 0.24067 Eigenvalues --- 0.24501 0.24676 0.24787 0.25006 0.25025 Eigenvalues --- 0.25121 0.25677 0.25849 0.26650 0.27263 Eigenvalues --- 0.27841 0.29167 0.29420 0.31107 0.31372 Eigenvalues --- 0.32291 0.33098 0.33833 0.34444 0.34531 Eigenvalues --- 0.34541 0.34619 0.34789 0.35073 0.35317 Eigenvalues --- 0.35405 0.35421 0.35478 0.35539 0.35557 Eigenvalues --- 0.35607 0.35661 0.35826 0.35968 0.36060 Eigenvalues --- 0.36335 0.40927 0.41836 0.42484 0.42700 Eigenvalues --- 0.43090 0.44163 0.45005 0.45712 0.46386 Eigenvalues --- 0.46725 0.46852 0.47535 0.47663 0.47737 Eigenvalues --- 0.48949 0.49778 0.49884 0.51170 0.52572 Eigenvalues --- 0.53579 0.53842 0.55899 0.57086 0.61135 Eigenvalues --- 0.63516 0.66892 1.26457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.30697983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27974 0.72026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 0.00000 2.54934 R8 2.73466 -0.00000 -0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 -0.00000 0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 -0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 -0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 0.00000 -0.00000 0.00000 0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 -0.00000 0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 -0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 0.00000 -0.00000 0.00000 -0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 0.00000 2.62828 R31 2.04892 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.437371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722667 2.571858 2 9 0 -3.563212 -1.079030 1.751152 3 9 0 -7.003421 -1.085904 -1.415167 4 8 0 -0.861048 0.261820 -1.267194 5 7 0 -2.107419 2.032401 0.712556 6 7 0 1.542997 -1.031352 0.240430 7 7 0 -1.803215 2.730187 -0.401221 8 7 0 -3.486651 3.731692 0.713677 9 7 0 8.625023 0.979088 -1.666838 10 6 0 -1.548491 -0.219669 -0.143563 11 6 0 -0.888590 -1.574666 0.260127 12 6 0 -1.410699 0.799487 1.010319 13 6 0 -3.027495 -0.455814 -0.472251 14 6 0 -0.801807 -2.523285 -0.936539 15 6 0 0.472856 -1.397996 0.874655 16 6 0 -3.961874 -0.871109 0.476149 17 6 0 -3.506023 -0.266419 -1.770076 18 6 0 2.642429 -0.977844 1.065741 19 6 0 -5.299027 -1.089460 0.191715 20 6 0 -4.839472 -0.473300 -2.106981 21 6 0 -3.113890 2.640291 1.359475 22 6 0 2.393891 -1.320054 2.371694 23 6 0 -5.716081 -0.881635 -1.114393 24 6 0 3.935412 -0.568209 0.499880 25 6 0 -2.660008 3.737379 -0.356165 26 6 0 5.118497 -0.610052 1.251142 27 6 0 3.993893 -0.121242 -0.827461 28 6 0 6.324517 -0.212813 0.699309 29 6 0 5.195576 0.277619 -1.389816 30 6 0 6.370478 0.235311 -0.628199 31 6 0 7.613580 0.645428 -1.201623 32 1 0 -1.537100 -2.017813 1.022845 33 1 0 -0.349854 1.024247 1.148832 34 1 0 -1.820088 0.405594 1.940711 35 1 0 -0.139139 -2.106841 -1.696453 36 1 0 -1.790169 -2.680222 -1.376172 37 1 0 -0.406787 -3.491967 -0.619597 38 1 0 -1.040630 1.219527 -1.328219 39 1 0 -2.795523 0.044824 -2.527638 40 1 0 -5.988120 -1.409998 0.963780 41 1 0 -5.199832 -0.323437 -3.118368 42 1 0 -3.530525 2.262032 2.282764 43 1 0 3.076462 -1.352373 3.208768 44 1 0 -2.679234 4.499905 -1.122575 45 1 0 5.104008 -0.963546 2.277041 46 1 0 3.078100 -0.091499 -1.407355 47 1 0 7.235374 -0.249744 1.287320 48 1 0 5.231980 0.623942 -2.417304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609349 4.267314 6.290231 0.000000 5 N 5.067192 3.588735 6.182384 2.933906 0.000000 6 N 2.560303 5.325215 8.705472 3.118438 4.789052 7 N 5.928318 4.715976 6.529378 2.780364 1.349053 8 N 7.147301 4.921917 6.333158 4.780967 2.188577 9 N 9.349272 12.824646 15.766287 9.521541 11.043382 10 C 3.857282 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665181 2.951435 6.380926 2.403802 1.447121 13 C 5.008015 2.370424 4.134501 2.416696 2.905430 14 C 3.915740 4.115205 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020232 4.295546 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246463 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244198 9.960372 4.387904 5.634481 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657515 21 C 5.947501 3.766783 6.059011 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132101 5.852648 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619447 11.117261 5.178564 6.582113 25 C 7.068149 5.334263 6.576533 4.018177 2.086736 26 C 4.704933 8.708733 12.420811 6.546537 7.712749 27 C 4.969414 8.042166 11.055175 4.889842 6.651003 28 C 6.078748 9.981177 13.522842 7.464902 8.725750 29 C 6.287353 9.403326 12.274990 6.057886 7.799549 30 C 6.764199 10.298883 13.462024 7.259751 8.769372 31 C 8.189405 11.688169 14.720728 8.483559 10.004279 32 H 2.771391 2.348802 6.057477 3.301219 4.101924 33 H 3.280636 3.887445 7.436181 2.584530 2.072618 34 H 3.389966 2.297504 6.352435 3.351280 2.058501 35 H 4.375201 4.966552 6.945488 2.513159 5.177912 36 H 4.787010 3.935434 5.451731 3.087191 5.164518 37 H 3.825624 4.626632 7.066658 3.836229 5.931731 38 H 5.200451 4.596663 6.393548 0.976308 2.442041 39 H 6.453106 4.490037 4.496949 2.319051 3.863005 40 H 6.926578 2.570928 2.606772 5.836015 5.193560 41 H 8.345134 5.192463 2.595223 4.753359 5.457928 42 H 5.849395 3.383250 6.078189 4.871257 2.131552 43 H 2.448005 6.803280 11.093053 6.176070 6.675357 44 H 8.004606 6.337526 7.070040 4.613900 3.127819 45 H 4.437426 8.683927 12.658484 7.045922 7.964169 46 H 4.894124 7.420135 10.130448 3.957445 5.991208 47 H 6.781159 10.840309 14.517089 8.505251 9.634642 48 H 7.110464 9.880867 12.394874 6.211190 8.102257 6 7 8 9 10 6 N 0.000000 7 N 5.075236 0.000000 8 N 6.943191 2.253878 0.000000 9 N 7.604908 10.649708 12.646593 0.000000 10 C 3.219251 2.972023 4.483813 10.356532 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559357 2.423658 3.604913 10.388221 1.545674 13 C 4.661390 3.413870 4.376352 11.801150 1.533380 14 C 3.018150 5.374789 7.004023 10.082910 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512245 4.289396 4.633362 12.901379 2.575429 17 C 5.488156 3.708499 4.706835 12.195254 2.545518 18 C 1.375774 5.972037 7.737525 6.862069 4.427308 19 C 6.842444 5.211715 5.176936 14.199024 3.864644 20 C 6.823318 4.731892 5.241011 13.549752 3.840560 21 C 6.034884 2.196816 1.321802 12.236023 3.590121 22 C 2.312933 6.458267 7.927795 7.773209 4.804138 23 C 7.385945 5.372559 5.440127 14.471861 4.330072 24 C 2.450605 6.680063 8.580318 5.392703 5.532512 25 C 6.384510 1.323087 1.352011 11.690935 4.115689 26 C 3.739416 7.861145 9.653402 4.830702 6.822487 27 C 2.824107 6.474472 8.554457 4.833492 5.585286 28 C 4.872732 8.713923 10.574419 3.508789 7.918001 29 C 4.208615 7.481677 9.577910 3.511396 6.876255 30 C 5.065917 8.548987 10.544585 2.591322 7.946819 31 C 6.460889 9.677959 11.679406 1.162226 9.263445 32 H 3.327503 4.964099 6.078910 10.930898 2.143352 33 H 2.938293 2.724913 4.166426 9.406299 2.157392 34 H 4.033127 3.299797 3.917393 11.065425 2.192924 35 H 2.781686 5.276704 7.148638 9.291629 2.821198 36 H 4.054895 5.497565 6.954003 11.043154 2.762618 37 H 3.255139 6.380666 7.965201 10.132158 3.498290 38 H 3.768586 1.929496 4.057503 9.674571 1.931998 39 H 5.257671 3.566160 4.957497 11.490983 2.703490 40 H 7.575244 6.042994 5.723362 15.039009 4.727938 41 H 7.566268 5.314557 5.836406 13.961738 4.710895 42 H 6.384209 3.225917 2.150315 12.845335 3.996793 43 H 3.356427 7.315091 8.668774 7.745564 5.823343 44 H 7.090826 2.102299 2.147998 11.852366 4.950901 45 H 4.102826 8.278072 9.914070 5.632544 7.118175 46 H 2.440299 5.727255 7.887428 5.655249 4.797806 47 H 5.840380 9.665777 11.451756 3.488294 8.899697 48 H 4.838610 7.615434 9.771166 3.493146 7.201137 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835544 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426040 5.897964 4.273205 2.218127 19 C 4.437574 4.399697 2.449942 4.853226 5.820330 20 C 4.735576 4.805625 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598410 6.105730 5.422874 22 C 3.911294 4.562971 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541844 7.031340 5.322299 3.580264 25 C 5.633433 3.472645 4.210866 6.556345 6.140182 26 C 6.164226 6.683951 8.327728 6.595181 4.727005 27 C 5.209024 5.782282 7.038323 5.364741 4.114000 28 C 7.353668 7.807372 9.428241 7.668036 5.973051 29 C 6.570415 7.048111 8.306548 6.634691 5.499054 30 C 7.533870 7.971809 9.424641 7.690682 6.301444 31 C 8.907997 9.292687 10.722742 8.996096 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832356 4.230106 3.105963 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740952 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634577 6.461602 41 H 5.618418 5.715291 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902542 6.380366 5.604073 43 H 4.946264 5.440431 7.184149 5.796169 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979243 45 H 6.352372 6.866897 8.598705 6.902067 4.858291 46 H 4.551363 5.175743 6.187522 4.603143 3.701594 47 H 8.295139 8.713908 10.414654 8.643542 6.871711 48 H 7.033057 7.476938 8.553831 6.964502 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289152 6.805321 4.477671 4.968743 22 C 6.647586 7.285149 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903128 7.785803 1.469627 9.254271 9.154415 25 C 4.860635 4.329583 7.236780 5.528379 5.054230 26 C 9.117122 9.144845 2.510091 10.482225 10.509845 27 C 8.096661 7.560313 2.478797 9.398645 8.932494 28 C 10.309850 10.136087 3.778534 11.667603 11.514242 29 C 9.415960 8.726878 3.758258 10.700787 10.088627 30 C 10.449940 9.954942 4.270775 11.773046 11.329249 31 C 11.794318 11.171399 5.699850 13.102925 12.535937 32 H 2.737396 3.839850 4.307184 3.962917 4.804893 33 H 4.134195 4.488568 3.601255 5.466090 5.744531 34 H 2.891740 4.130849 4.753266 4.170994 5.125714 35 H 4.567333 3.837770 4.079396 5.587905 4.993006 36 H 3.379390 2.987601 5.339378 4.159432 3.834427 37 H 4.550626 4.618769 4.296382 5.510379 5.565371 38 H 4.019971 2.912290 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642320 4.776942 7.076956 4.328116 5.335283 43 H 7.565513 8.324499 2.218383 8.906208 9.575592 44 H 5.748815 4.880643 7.944467 6.311234 5.510758 45 H 9.243482 9.539275 2.743505 10.610729 10.878087 46 H 7.329161 6.596426 2.663010 8.586571 7.957587 47 H 11.243774 11.168059 4.655573 12.610182 12.544846 48 H 9.753676 8.807062 4.626348 10.983845 10.135797 21 22 23 24 25 21 C 0.000000 22 C 6.858905 0.000000 23 C 5.029452 8.838364 0.000000 24 C 7.792691 2.538749 9.790579 0.000000 25 C 2.086392 7.652499 5.590151 7.922781 0.000000 26 C 8.851479 3.030383 11.093134 1.402083 9.054763 27 C 7.932802 3.772499 9.743928 1.401797 7.706197 28 C 9.882285 4.412785 12.194788 2.423614 9.871157 29 C 9.065763 4.954892 10.976520 2.423714 8.645726 30 C 9.984388 5.218405 12.147792 2.801384 9.689590 31 C 11.207913 6.623961 13.417131 4.230478 10.762043 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810417 6.127884 4.617419 3.868192 34 H 2.646815 4.573973 5.115602 6.012492 4.133025 35 H 6.381466 4.856449 5.739530 4.877831 6.504311 36 H 6.127305 5.779526 4.326226 6.384547 6.556115 37 H 6.989258 4.637761 5.936941 5.353156 7.576929 38 H 3.679767 5.651085 5.130346 5.594545 3.147516 39 H 4.684811 7.266111 3.374203 7.405886 4.285863 40 H 4.982229 8.499907 2.161475 9.969969 6.270093 41 H 5.760722 9.423304 2.143365 9.828750 5.529078 42 H 1.081261 6.923724 5.118591 8.181023 3.146171 43 H 7.594848 1.080574 9.809186 2.948014 8.457033 44 H 3.131719 8.474575 6.179278 8.489503 1.081295 45 H 9.020167 2.735103 11.339438 2.163379 9.450524 46 H 7.311551 4.032208 8.834465 2.144710 6.977907 47 H 10.745454 5.075567 13.187407 3.407526 10.794294 48 H 9.379941 5.896471 11.127641 3.407679 8.730708 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806679 6.132902 8.072653 7.511249 8.386435 33 H 5.708264 4.907751 6.802913 6.144427 6.995936 34 H 7.046347 6.460860 8.261846 7.767132 8.585666 35 H 6.210591 4.666873 7.148837 5.851398 7.000140 36 H 7.675810 6.348609 8.731773 7.586148 8.698043 37 H 6.506448 5.547160 7.602817 6.796285 7.734597 38 H 6.923533 5.234008 7.772250 6.307238 7.508876 39 H 8.794302 7.001024 9.677536 8.075054 9.362677 40 H 11.139095 10.223014 12.373529 11.552598 12.568865 41 H 11.209045 9.477010 12.140739 10.555268 11.848427 42 H 9.171624 8.483534 10.283678 9.673188 10.517183 43 H 2.924595 4.318392 4.259794 5.319257 5.300339 44 H 9.620332 8.122358 10.324558 8.939337 10.016408 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311704 3.267959 0.000000 34 H 9.946149 2.606811 1.780840 0.000000 35 H 8.241632 3.058889 4.236007 4.729364 0.000000 36 H 9.976017 2.501622 4.708847 4.530438 1.776864 37 H 9.043400 2.479587 4.850441 4.872739 1.774776 38 H 8.674155 4.031669 2.578970 3.457737 3.465978 39 H 10.510398 4.294651 4.522941 4.587785 3.518082 40 H 13.925515 4.492717 6.144089 4.650081 6.463203 41 H 12.992157 5.782402 6.599056 6.127678 5.550944 42 H 11.787511 4.886534 3.596467 2.547343 6.813421 43 H 6.635375 5.148400 4.650946 5.354869 5.913587 44 H 10.991144 6.956144 4.760829 5.185097 7.101443 45 H 4.581250 6.840233 5.913441 7.066170 6.677302 46 H 4.599561 5.560272 4.419259 5.953897 3.807336 47 H 2.671930 8.952782 7.692719 9.102625 8.169158 48 H 2.674016 8.039524 6.635846 8.292867 6.068420 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971416 4.806462 0.000000 39 H 3.124498 4.674994 2.428617 0.000000 40 H 4.971079 6.163842 6.053537 4.949664 0.000000 41 H 4.496163 6.265519 4.783758 2.503055 4.297202 42 H 6.390815 7.161700 4.508391 5.347541 4.611214 43 H 6.816814 5.600648 6.644499 8.326987 9.338625 44 H 7.239404 8.323882 3.672627 4.672844 7.087210 45 H 7.988906 6.719545 7.451193 9.300770 11.178518 46 H 5.513846 4.932361 4.323076 5.981058 9.463459 47 H 9.719148 8.517685 8.802956 10.735900 13.278239 48 H 7.830200 7.208894 6.394253 8.049122 11.893666 41 42 43 44 45 41 H 0.000000 42 H 6.216387 0.000000 43 H 10.468448 7.587732 0.000000 44 H 5.796657 4.162824 9.281041 0.000000 45 H 11.648575 9.217350 2.265004 10.098788 0.000000 46 H 8.456094 7.926538 4.785227 7.369462 4.294129 47 H 13.192796 11.099752 4.712144 11.254608 2.455969 48 H 10.498178 10.077473 6.340723 8.904309 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188094922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3489 3064. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3489 3064. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 -0.000001247 -0.000000825 2 9 0.000000129 -0.000001087 -0.000000352 3 9 -0.000000065 0.000000287 -0.000000180 4 8 -0.000000072 0.000000558 0.000000232 5 7 -0.000000192 -0.000000483 0.000001305 6 7 0.000000093 -0.000000020 -0.000000607 7 7 -0.000000099 0.000000081 0.000001419 8 7 -0.000000136 -0.000000700 0.000002137 9 7 -0.000000181 0.000001309 0.000000147 10 6 -0.000000063 -0.000000045 -0.000000011 11 6 0.000000052 -0.000000188 -0.000000737 12 6 0.000000002 -0.000000636 0.000000502 13 6 -0.000000070 0.000000042 -0.000000027 14 6 0.000000085 0.000000419 -0.000001185 15 6 0.000000119 -0.000000422 -0.000000644 16 6 0.000000122 -0.000000447 -0.000000270 17 6 0.000000005 0.000000673 0.000000185 18 6 0.000000058 -0.000000407 -0.000000531 19 6 0.000000116 -0.000000413 -0.000000200 20 6 -0.000000052 0.000000784 -0.000000002 21 6 -0.000000124 -0.000000802 0.000001491 22 6 0.000000162 -0.000001066 -0.000000688 23 6 -0.000000014 0.000000206 -0.000000071 24 6 0.000000063 -0.000000029 -0.000000410 25 6 -0.000000312 0.000000102 0.000002063 26 6 0.000000136 -0.000000326 -0.000000472 27 6 -0.000000039 0.000000644 -0.000000250 28 6 0.000000037 0.000000030 -0.000000387 29 6 -0.000000036 0.000000985 -0.000000057 30 6 -0.000000056 0.000000670 -0.000000129 31 6 -0.000000066 0.000001053 -0.000000006 32 1 0.000000174 -0.000000609 -0.000000887 33 1 0.000000018 -0.000000589 0.000000583 34 1 0.000000070 -0.000001077 0.000000327 35 1 0.000000037 0.000000834 -0.000000997 36 1 0.000000099 0.000000582 -0.000001202 37 1 0.000000172 0.000000275 -0.000001678 38 1 -0.000000139 0.000000617 0.000000708 39 1 -0.000000136 0.000001100 0.000000196 40 1 0.000000117 -0.000000839 -0.000000380 41 1 -0.000000149 0.000001258 0.000000109 42 1 0.000000008 -0.000001337 0.000001284 43 1 0.000000215 -0.000001435 -0.000000790 44 1 -0.000000309 0.000000398 0.000002421 45 1 0.000000151 -0.000000838 -0.000000674 46 1 -0.000000084 0.000000862 -0.000000153 47 1 0.000000060 -0.000000220 -0.000000416 48 1 -0.000000161 0.000001491 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000669 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 0.000000028 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 99 DE= 1.41D-11 DEPred=-2.44D-11 R=-5.78D-01 Trust test=-5.78D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00127 0.00219 0.00302 0.00328 0.00537 Eigenvalues --- 0.00642 0.00983 0.01259 0.01468 0.01504 Eigenvalues --- 0.01806 0.01895 0.02018 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02171 0.02176 0.02184 Eigenvalues --- 0.02195 0.02210 0.02213 0.02239 0.02248 Eigenvalues --- 0.02253 0.02271 0.02282 0.02309 0.02451 Eigenvalues --- 0.02469 0.02518 0.02891 0.03525 0.03921 Eigenvalues --- 0.04870 0.04928 0.05521 0.05568 0.05637 Eigenvalues --- 0.05717 0.05859 0.06122 0.06562 0.06678 Eigenvalues --- 0.07313 0.08243 0.08374 0.09245 0.12852 Eigenvalues --- 0.14278 0.15057 0.15130 0.15970 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16052 0.16074 0.16205 0.16866 0.17502 Eigenvalues --- 0.17980 0.19076 0.20170 0.21760 0.22082 Eigenvalues --- 0.22538 0.22734 0.23241 0.23864 0.24082 Eigenvalues --- 0.24491 0.24676 0.24785 0.25009 0.25011 Eigenvalues --- 0.25128 0.25681 0.25851 0.26657 0.27387 Eigenvalues --- 0.27803 0.29189 0.29420 0.31067 0.31454 Eigenvalues --- 0.32312 0.33070 0.33870 0.34448 0.34529 Eigenvalues --- 0.34533 0.34624 0.34789 0.35130 0.35313 Eigenvalues --- 0.35404 0.35420 0.35468 0.35542 0.35583 Eigenvalues --- 0.35611 0.35667 0.35828 0.35963 0.36059 Eigenvalues --- 0.36313 0.40930 0.41818 0.42485 0.42511 Eigenvalues --- 0.43039 0.44174 0.45038 0.45717 0.46386 Eigenvalues --- 0.46751 0.47010 0.47615 0.47665 0.47760 Eigenvalues --- 0.48936 0.49792 0.50002 0.51205 0.52736 Eigenvalues --- 0.53615 0.53966 0.55979 0.57100 0.61213 Eigenvalues --- 0.63518 0.66806 1.26577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.35700111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67974 0.32026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 0.00000 2.55483 R4 2.52788 0.00000 -0.00000 0.00000 0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 -0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 0.00000 2.53605 R10 2.45073 0.00000 -0.00000 0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 0.00000 -0.00000 0.00000 0.00000 2.50027 R13 2.49784 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-0.00000 0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D99 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13586 -0.00000 -0.00000 -0.00000 -0.00000 -3.13586 D102 0.01416 -0.00000 -0.00000 0.00000 -0.00000 0.01416 D103 0.00494 0.00000 -0.00000 -0.00000 -0.00000 0.00494 D104 -3.12822 -0.00000 -0.00000 0.00000 -0.00000 -3.12822 D105 3.13674 0.00000 0.00000 0.00000 0.00000 3.13675 D106 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00285 D107 -0.00408 0.00000 0.00000 -0.00000 0.00000 -0.00408 D108 3.13952 -0.00000 0.00000 -0.00000 0.00000 3.13952 D109 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D111 3.13084 -0.00000 0.00000 -0.00000 0.00000 3.13084 D112 -0.00680 0.00000 0.00000 -0.00000 0.00000 -0.00680 D113 0.00073 -0.00000 -0.00000 0.00000 -0.00000 0.00073 D114 -3.13969 -0.00000 -0.00000 -0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13668 0.00000 0.00000 -0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00183 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.174045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722662 2.571858 2 9 0 -3.563212 -1.079034 1.751149 3 9 0 -7.003420 -1.085905 -1.415171 4 8 0 -0.861048 0.261825 -1.267191 5 7 0 -2.107423 2.032401 0.712561 6 7 0 1.542998 -1.031350 0.240429 7 7 0 -1.803219 2.730189 -0.401214 8 7 0 -3.486657 3.731689 0.713684 9 7 0 8.625027 0.979076 -1.666841 10 6 0 -1.548491 -0.219666 -0.143562 11 6 0 -0.888589 -1.574664 0.260126 12 6 0 -1.410701 0.799487 1.010322 13 6 0 -3.027495 -0.455813 -0.472251 14 6 0 -0.801805 -2.523281 -0.936542 15 6 0 0.472857 -1.397993 0.874654 16 6 0 -3.961874 -0.871111 0.476147 17 6 0 -3.506022 -0.266416 -1.770076 18 6 0 2.642430 -0.977842 1.065741 19 6 0 -5.299027 -1.089463 0.191712 20 6 0 -4.839471 -0.473298 -2.106983 21 6 0 -3.113896 2.640288 1.359481 22 6 0 2.393891 -1.320050 2.371694 23 6 0 -5.716080 -0.881635 -1.114396 24 6 0 3.935413 -0.568209 0.499879 25 6 0 -2.660014 3.737380 -0.356157 26 6 0 5.118497 -0.610039 1.251145 27 6 0 3.993897 -0.121256 -0.827467 28 6 0 6.324517 -0.212803 0.699312 29 6 0 5.195581 0.277601 -1.389822 30 6 0 6.370480 0.235306 -0.628201 31 6 0 7.613583 0.645419 -1.201626 32 1 0 -1.537098 -2.017813 1.022843 33 1 0 -0.349857 1.024249 1.148836 34 1 0 -1.820090 0.405592 1.940713 35 1 0 -0.139138 -2.106835 -1.696455 36 1 0 -1.790167 -2.680218 -1.376174 37 1 0 -0.406784 -3.491963 -0.619601 38 1 0 -1.040631 1.219532 -1.328215 39 1 0 -2.795522 0.044830 -2.527637 40 1 0 -5.988119 -1.410002 0.963776 41 1 0 -5.199831 -0.323433 -3.118370 42 1 0 -3.530530 2.262026 2.282768 43 1 0 3.076461 -1.352369 3.208768 44 1 0 -2.679240 4.499907 -1.122566 45 1 0 5.104004 -0.963521 2.277049 46 1 0 3.078106 -0.091522 -1.407364 47 1 0 7.235372 -0.249726 1.287326 48 1 0 5.231987 0.623913 -2.417314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609347 4.267314 6.290231 0.000000 5 N 5.067188 3.588735 6.182384 2.933906 0.000000 6 N 2.560303 5.325217 8.705472 3.118439 4.789056 7 N 5.928315 4.715976 6.529378 2.780364 1.349053 8 N 7.147297 4.921916 6.333156 4.780967 2.188577 9 N 9.349272 12.824650 15.766288 9.521544 11.043393 10 C 3.857280 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665178 2.951435 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915741 4.115204 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020232 4.295547 16 C 5.219490 1.351960 3.588067 3.733348 3.453298 17 C 6.246462 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244199 9.960373 4.387904 5.634483 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389498 4.108642 2.352991 4.132009 4.657514 21 C 5.947497 3.766782 6.059010 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132099 5.852647 23 C 7.483443 3.589590 1.337698 4.990209 4.985157 24 C 3.977949 7.619449 11.117261 5.178565 6.582117 25 C 7.068145 5.334262 6.576532 4.018177 2.086736 26 C 4.704933 8.708733 12.420811 6.546535 7.712747 27 C 4.969415 8.042170 11.055176 4.889847 6.651017 28 C 6.078748 9.981178 13.522842 7.464902 8.725751 29 C 6.287353 9.403330 12.274992 6.057891 7.799564 30 C 6.764199 10.298885 13.462025 7.259753 8.769380 31 C 8.189406 11.688173 14.720729 8.483562 10.004288 32 H 2.771391 2.348802 6.057478 3.301219 4.101924 33 H 3.280632 3.887446 7.436181 2.584529 2.072618 34 H 3.389963 2.297504 6.352435 3.351280 2.058501 35 H 4.375202 4.966551 6.945486 2.513159 5.177912 36 H 4.787011 3.935433 5.451730 3.087192 5.164518 37 H 3.825627 4.626632 7.066658 3.836229 5.931731 38 H 5.200448 4.596662 6.393547 0.976308 2.442041 39 H 6.453105 4.490037 4.496949 2.319051 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193559 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849391 3.383248 6.078187 4.871257 2.131552 43 H 2.448005 6.803281 11.093053 6.176068 6.675356 44 H 8.004602 6.337526 7.070039 4.613901 3.127819 45 H 4.437426 8.683925 12.658483 7.045919 7.964161 46 H 4.894125 7.420141 10.130450 3.957453 5.991230 47 H 6.781159 10.840309 14.517089 8.505249 9.634639 48 H 7.110465 9.880873 12.394876 6.211198 8.102277 6 7 8 9 10 6 N 0.000000 7 N 5.075240 0.000000 8 N 6.943195 2.253878 0.000000 9 N 7.604908 10.649720 12.646607 0.000000 10 C 3.219252 2.972023 4.483812 10.356536 0.000000 11 C 2.491624 4.450357 5.925627 10.037115 1.560273 12 C 3.559359 2.423658 3.604913 10.388228 1.545674 13 C 4.661390 3.413870 4.376351 11.801153 1.533380 14 C 3.018148 5.374789 7.004023 10.082906 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512246 4.289396 4.633360 12.901382 2.575429 17 C 5.488156 3.708499 4.706834 12.195255 2.545518 18 C 1.375774 5.972039 7.737528 6.862069 4.427309 19 C 6.842445 5.211715 5.176934 14.199026 3.864644 20 C 6.823318 4.731892 5.241010 13.549753 3.840560 21 C 6.034887 2.196816 1.321802 12.236035 3.590121 22 C 2.312933 6.458266 7.927794 7.773210 4.804137 23 C 7.385945 5.372559 5.440126 14.471862 4.330072 24 C 2.450605 6.680067 8.580324 5.392703 5.532513 25 C 6.384514 1.323087 1.352011 11.690949 4.115689 26 C 3.739417 7.861143 9.653401 4.830702 6.822487 27 C 2.824107 6.474488 8.554474 4.833492 5.585291 28 C 4.872732 8.713924 10.574421 3.508789 7.918001 29 C 4.208615 7.481694 9.577929 3.511396 6.876260 30 C 5.065917 8.548996 10.544597 2.591322 7.946822 31 C 6.460889 9.677970 11.679419 1.162226 9.263449 32 H 3.327503 4.964099 6.078909 10.930898 2.143352 33 H 2.938297 2.724913 4.166426 9.406307 2.157392 34 H 4.033129 3.299797 3.917393 11.065432 2.192924 35 H 2.781685 5.276705 7.148638 9.291626 2.821198 36 H 4.054894 5.497566 6.954002 11.043151 2.762618 37 H 3.255137 6.380667 7.965201 10.132152 3.498290 38 H 3.768588 1.929497 4.057503 9.674577 1.931998 39 H 5.257672 3.566160 4.957496 11.490984 2.703490 40 H 7.575245 6.042994 5.723360 15.039012 4.727937 41 H 7.566268 5.314557 5.836405 13.961739 4.710895 42 H 6.384212 3.225917 2.150315 12.845347 3.996792 43 H 3.356427 7.315090 8.668773 7.745565 5.823342 44 H 7.090829 2.102299 2.147998 11.852381 4.950901 45 H 4.102827 8.278063 9.914060 5.632544 7.118172 46 H 2.440298 5.727279 7.887452 5.655249 4.797814 47 H 5.840381 9.665774 11.451753 3.488295 8.899696 48 H 4.838609 7.615458 9.771192 3.493146 7.201143 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853225 5.820330 20 C 4.735576 4.805625 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598409 6.105729 5.422874 22 C 3.911294 4.562970 6.182747 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541848 7.031341 5.322298 3.580265 25 C 5.633433 3.472645 4.210865 6.556346 6.140182 26 C 6.164227 6.683950 8.327728 6.595183 4.727006 27 C 5.209023 5.782293 7.038327 5.364735 4.114000 28 C 7.353669 7.807372 9.428241 7.668037 5.973052 29 C 6.570414 7.048122 8.306552 6.634685 5.499054 30 C 7.533870 7.971815 9.424643 7.690680 6.301444 31 C 8.907997 9.292694 10.722744 8.996093 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105963 35 H 2.161734 4.170158 3.545018 1.090882 2.736348 36 H 2.170846 4.236474 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634576 6.461602 41 H 5.618418 5.715291 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902540 6.380365 5.604073 43 H 4.946264 5.440430 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010324 7.272176 6.979243 45 H 6.352374 6.866891 8.598703 6.902073 4.858292 46 H 4.551362 5.175760 6.187528 4.603133 3.701593 47 H 8.295139 8.713906 10.414654 8.643544 6.871712 48 H 7.033056 7.476953 8.553837 6.964493 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718772 4.289151 6.805324 4.477669 4.968741 22 C 6.647586 7.285148 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785803 1.469627 9.254272 9.154415 25 C 4.860634 4.329582 7.236782 5.528378 5.054229 26 C 9.117122 9.144844 2.510091 10.482225 10.509845 27 C 8.096665 7.560316 2.478797 9.398648 8.932496 28 C 10.309850 10.136087 3.778534 11.667603 11.514242 29 C 9.415963 8.726881 3.758258 10.700790 10.088629 30 C 10.449942 9.954944 4.270775 11.773048 11.329250 31 C 11.794320 11.171401 5.699850 13.102927 12.535938 32 H 2.737396 3.839850 4.307184 3.962918 4.804893 33 H 4.134195 4.488568 3.601257 5.466091 5.744530 34 H 2.891741 4.130849 4.753267 4.170995 5.125714 35 H 4.567332 3.837769 4.079396 5.587904 4.993005 36 H 3.379389 2.987601 5.339378 4.159431 3.834427 37 H 4.550626 4.618769 4.296381 5.510379 5.565371 38 H 4.019971 2.912290 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642319 4.776940 7.076958 4.328114 5.335281 43 H 7.565513 8.324498 2.218383 8.906208 9.575592 44 H 5.748814 4.880643 7.944469 6.311233 5.510757 45 H 9.243481 9.539273 2.743505 10.610728 10.878086 46 H 7.329167 6.596430 2.663010 8.586575 7.957590 47 H 11.243773 11.168058 4.655574 12.610181 12.544845 48 H 9.753681 8.807066 4.626348 10.983849 10.135800 21 22 23 24 25 21 C 0.000000 22 C 6.858904 0.000000 23 C 5.029450 8.838364 0.000000 24 C 7.792697 2.538749 9.790580 0.000000 25 C 2.086392 7.652498 5.590149 7.922787 0.000000 26 C 8.851477 3.030382 11.093133 1.402083 9.054761 27 C 7.932817 3.772499 9.743930 1.401797 7.706214 28 C 9.882287 4.412785 12.194788 2.423614 9.871158 29 C 9.065780 4.954892 10.976523 2.423714 8.645745 30 C 9.984398 5.218406 12.147794 2.801384 9.689600 31 C 11.207925 6.623962 13.417132 4.230478 10.762056 32 H 4.929251 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810416 6.127884 4.617424 3.868192 34 H 2.646815 4.573972 5.115602 6.012496 4.133025 35 H 6.381465 4.856450 5.739529 4.877830 6.504311 36 H 6.127304 5.779526 4.326225 6.384546 6.556115 37 H 6.989258 4.637762 5.936941 5.353153 7.576929 38 H 3.679767 5.651084 5.130345 5.594548 3.147516 39 H 4.684810 7.266110 3.374203 7.405887 4.285862 40 H 4.982228 8.499907 2.161475 9.969970 6.270092 41 H 5.760721 9.423304 2.143365 9.828750 5.529077 42 H 1.081261 6.923723 5.118589 8.181028 3.146171 43 H 7.594847 1.080574 9.809186 2.948014 8.457032 44 H 3.131719 8.474574 6.179277 8.489509 1.081295 45 H 9.020159 2.735102 11.339438 2.163380 9.450515 46 H 7.311573 4.032209 8.834468 2.144710 6.977933 47 H 10.745451 5.075567 13.187407 3.407526 10.794290 48 H 9.379964 5.896472 11.127644 3.407679 8.730735 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429096 32 H 6.806680 6.132902 8.072653 7.511248 8.386435 33 H 5.708262 4.907764 6.802914 6.144440 6.995943 34 H 7.046346 6.460869 8.261847 7.767142 8.585672 35 H 6.210593 4.666867 7.148839 5.851392 7.000137 36 H 7.675812 6.348603 8.731774 7.586143 8.698041 37 H 6.506451 5.547149 7.602818 6.796275 7.734592 38 H 6.923531 5.234017 7.772250 6.307248 7.508881 39 H 8.794302 7.001027 9.677535 8.075056 9.362678 40 H 11.139095 10.223016 12.373530 11.552601 12.568867 41 H 11.209045 9.477011 12.140738 10.555269 11.848427 42 H 9.171623 8.483549 10.283680 9.673204 10.517193 43 H 2.924594 4.318393 4.259794 5.319258 5.300340 44 H 9.620330 8.122376 10.324559 8.939357 10.016420 45 H 1.085191 3.402906 2.131310 3.872302 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311712 3.267959 0.000000 34 H 9.946155 2.606811 1.780840 0.000000 35 H 8.241629 3.058889 4.236008 4.729364 0.000000 36 H 9.976014 2.501621 4.708848 4.530438 1.776864 37 H 9.043394 2.479587 4.850441 4.872739 1.774776 38 H 8.674161 4.031669 2.578970 3.457737 3.465978 39 H 10.510399 4.294652 4.522940 4.587785 3.518081 40 H 13.925517 4.492717 6.144089 4.650081 6.463202 41 H 12.992158 5.782402 6.599055 6.127678 5.550943 42 H 11.787522 4.886533 3.596467 2.547342 6.813420 43 H 6.635376 5.148399 4.650945 5.354868 5.913588 44 H 10.991158 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840235 5.913434 7.066164 6.677309 46 H 4.599562 5.560271 4.419279 5.953911 3.807324 47 H 2.671930 8.952782 7.692716 9.102623 8.169162 48 H 2.674016 8.039522 6.635863 8.292880 6.068411 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124499 4.674995 2.428617 0.000000 40 H 4.971078 6.163842 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390814 7.161699 4.508391 5.347540 4.611212 43 H 6.816814 5.600649 6.644497 8.326986 9.338626 44 H 7.239404 8.323883 3.672628 4.672843 7.087209 45 H 7.988911 6.719553 7.451188 9.300769 11.178517 46 H 5.513837 4.932345 4.323092 5.981062 9.463463 47 H 9.719150 8.517689 8.802954 10.735899 13.278239 48 H 7.830192 7.208880 6.394267 8.049125 11.893669 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468448 7.587731 0.000000 44 H 5.796656 4.162823 9.281039 0.000000 45 H 11.648574 9.217341 2.265002 10.098779 0.000000 46 H 8.456096 7.926558 4.785229 7.369489 4.294129 47 H 13.192795 11.099750 4.712144 11.254604 2.455969 48 H 10.498180 10.077495 6.340725 8.904338 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186875960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2306 1784. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1450 728. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000204 -0.000001252 -0.000000872 2 9 0.000000144 -0.000001088 -0.000000324 3 9 -0.000000005 0.000000297 -0.000000158 4 8 -0.000000096 0.000000591 0.000000208 5 7 -0.000000117 -0.000000464 0.000001162 6 7 0.000000057 -0.000000042 -0.000000551 7 7 -0.000000176 0.000000085 0.000001484 8 7 -0.000000213 -0.000000559 0.000002098 9 7 -0.000000109 0.000001341 0.000000114 10 6 0.000000019 -0.000000029 0.000000028 11 6 0.000000096 -0.000000175 -0.000000685 12 6 -0.000000007 -0.000000587 0.000000512 13 6 -0.000000003 0.000000062 -0.000000055 14 6 0.000000110 0.000000413 -0.000001190 15 6 0.000000116 -0.000000424 -0.000000662 16 6 0.000000055 -0.000000483 -0.000000186 17 6 -0.000000074 0.000000674 0.000000083 18 6 0.000000082 -0.000000389 -0.000000585 19 6 0.000000069 -0.000000406 -0.000000245 20 6 -0.000000089 0.000000762 0.000000052 21 6 -0.000000068 -0.000000897 0.000001545 22 6 0.000000193 -0.000001061 -0.000000696 23 6 -0.000000001 0.000000226 -0.000000144 24 6 0.000000067 -0.000000023 -0.000000434 25 6 -0.000000207 -0.000000003 0.000002039 26 6 0.000000140 -0.000000334 -0.000000501 27 6 -0.000000014 0.000000659 -0.000000234 28 6 0.000000058 0.000000046 -0.000000472 29 6 0.000000030 0.000000996 0.000000007 30 6 0.000000010 0.000000702 -0.000000173 31 6 -0.000000325 0.000000960 0.000000113 32 1 0.000000160 -0.000000613 -0.000000891 33 1 -0.000000019 -0.000000599 0.000000581 34 1 0.000000066 -0.000001090 0.000000334 35 1 0.000000032 0.000000832 -0.000000994 36 1 0.000000084 0.000000582 -0.000001208 37 1 0.000000165 0.000000283 -0.000001679 38 1 -0.000000125 0.000000594 0.000000705 39 1 -0.000000125 0.000001094 0.000000210 40 1 0.000000122 -0.000000836 -0.000000375 41 1 -0.000000134 0.000001252 0.000000137 42 1 -0.000000033 -0.000001349 0.000001347 43 1 0.000000234 -0.000001432 -0.000000771 44 1 -0.000000319 0.000000403 0.000002423 45 1 0.000000151 -0.000000863 -0.000000676 46 1 -0.000000074 0.000000881 -0.000000136 47 1 0.000000040 -0.000000241 -0.000000431 48 1 -0.000000173 0.000001504 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000021 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 100 DE= -6.82D-12 DEPred=-4.17D-12 R= 1.63D+00 Trust test= 1.63D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 0 Eigenvalues --- 0.00133 0.00229 0.00291 0.00321 0.00538 Eigenvalues --- 0.00647 0.00981 0.01253 0.01480 0.01504 Eigenvalues --- 0.01807 0.01896 0.02012 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02171 0.02176 0.02184 Eigenvalues --- 0.02196 0.02209 0.02213 0.02238 0.02247 Eigenvalues --- 0.02251 0.02270 0.02280 0.02308 0.02451 Eigenvalues --- 0.02468 0.02519 0.02891 0.03518 0.03920 Eigenvalues --- 0.04862 0.04925 0.05515 0.05563 0.05634 Eigenvalues --- 0.05716 0.05865 0.06104 0.06559 0.06668 Eigenvalues --- 0.07343 0.08183 0.08371 0.09244 0.12871 Eigenvalues --- 0.14224 0.15074 0.15161 0.15972 0.15983 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16016 Eigenvalues --- 0.16055 0.16072 0.16202 0.16848 0.17505 Eigenvalues --- 0.17995 0.19038 0.20236 0.21791 0.22084 Eigenvalues --- 0.22539 0.22727 0.23230 0.23866 0.24062 Eigenvalues --- 0.24512 0.24675 0.24781 0.25006 0.25026 Eigenvalues --- 0.25123 0.25679 0.25850 0.26646 0.27311 Eigenvalues --- 0.27827 0.29183 0.29421 0.31109 0.31412 Eigenvalues --- 0.32326 0.33083 0.33832 0.34444 0.34533 Eigenvalues --- 0.34538 0.34622 0.34789 0.35075 0.35321 Eigenvalues --- 0.35403 0.35421 0.35469 0.35540 0.35571 Eigenvalues --- 0.35610 0.35664 0.35837 0.35966 0.36063 Eigenvalues --- 0.36321 0.40880 0.41826 0.42491 0.42580 Eigenvalues --- 0.43059 0.44165 0.45031 0.45719 0.46382 Eigenvalues --- 0.46745 0.46922 0.47567 0.47667 0.47737 Eigenvalues --- 0.48953 0.49779 0.49898 0.51221 0.52623 Eigenvalues --- 0.53596 0.53929 0.55953 0.57114 0.61192 Eigenvalues --- 0.63513 0.66866 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.99386654D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33245152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 -0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 -0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 -0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96766 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 -0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 -0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 -0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15840 -0.00000 0.00000 -0.00000 -0.00000 2.15840 A42 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 -0.00000 0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00019 0.00000 0.00000 0.00000 0.00000 2.00019 A46 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A50 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06781 0.00000 0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A53 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92836 A55 2.14378 0.00000 0.00000 0.00000 0.00000 2.14378 A56 2.21103 -0.00000 0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A58 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A59 2.25243 0.00000 0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 0.00000 0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 -0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 -0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A71 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 -0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A79 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A80 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A81 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A82 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D2 3.12627 -0.00000 0.00000 -0.00000 -0.00000 3.12627 D3 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13251 -0.00000 0.00000 -0.00000 -0.00000 3.13251 D5 -2.79521 -0.00000 0.00000 0.00000 0.00000 -2.79521 D6 -0.71522 0.00000 0.00000 0.00000 0.00000 -0.71522 D7 1.40801 0.00000 0.00000 0.00000 0.00000 1.40802 D8 3.10170 -0.00000 0.00000 0.00000 0.00000 3.10170 D9 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D10 -0.99481 0.00000 0.00000 0.00000 0.00000 -0.99481 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0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.270065D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722669 2.571859 2 9 0 -3.563211 -1.079025 1.751154 3 9 0 -7.003423 -1.085905 -1.415161 4 8 0 -0.861049 0.261814 -1.267197 5 7 0 -2.107416 2.032402 0.712549 6 7 0 1.542996 -1.031352 0.240431 7 7 0 -1.803211 2.730184 -0.401230 8 7 0 -3.486644 3.731695 0.713666 9 7 0 8.625019 0.979100 -1.666833 10 6 0 -1.548491 -0.219671 -0.143564 11 6 0 -0.888591 -1.574668 0.260130 12 6 0 -1.410697 0.799488 1.010315 13 6 0 -3.027495 -0.455816 -0.472250 14 6 0 -0.801808 -2.523290 -0.936535 15 6 0 0.472855 -1.397997 0.874657 16 6 0 -3.961874 -0.871108 0.476151 17 6 0 -3.506024 -0.266424 -1.770075 18 6 0 2.642429 -0.977845 1.065742 19 6 0 -5.299028 -1.089458 0.191719 20 6 0 -4.839473 -0.473305 -2.106979 21 6 0 -3.113886 2.640296 1.359467 22 6 0 2.393892 -1.320056 2.371695 23 6 0 -5.716083 -0.881636 -1.114389 24 6 0 3.935411 -0.568209 0.499881 25 6 0 -2.660002 3.737378 -0.356176 26 6 0 5.118500 -0.610073 1.251135 27 6 0 3.993887 -0.121218 -0.827452 28 6 0 6.324519 -0.212831 0.699304 29 6 0 5.195570 0.277646 -1.389806 30 6 0 6.370475 0.235318 -0.628196 31 6 0 7.613576 0.645437 -1.201619 32 1 0 -1.537101 -2.017812 1.022848 33 1 0 -0.349852 1.024247 1.148827 34 1 0 -1.820086 0.405598 1.940708 35 1 0 -0.139139 -2.106848 -1.696449 36 1 0 -1.790170 -2.680226 -1.376167 37 1 0 -0.406790 -3.491972 -0.619589 38 1 0 -1.040628 1.219521 -1.328224 39 1 0 -2.795524 0.044816 -2.527638 40 1 0 -5.988120 -1.409992 0.963785 41 1 0 -5.199834 -0.323445 -3.118366 42 1 0 -3.530520 2.262040 2.282756 43 1 0 3.076462 -1.352374 3.208769 44 1 0 -2.679226 4.499902 -1.122588 45 1 0 5.104014 -0.963588 2.277028 46 1 0 3.078091 -0.091459 -1.407341 47 1 0 7.235379 -0.249780 1.287309 48 1 0 5.231970 0.623988 -2.417288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609352 4.267314 6.290231 0.000000 5 N 5.067196 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325214 8.705472 3.118437 4.789049 7 N 5.928322 4.715977 6.529379 2.780364 1.349053 8 N 7.147305 4.921918 6.333160 4.780967 2.188577 9 N 9.349271 12.824643 15.766286 9.521538 11.043371 10 C 3.857283 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665185 2.951435 6.380926 2.403802 1.447121 13 C 5.008016 2.370424 4.134501 2.416696 2.905430 14 C 3.915738 4.115205 6.383979 2.805289 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219492 1.351960 3.588067 3.733348 3.453298 17 C 6.246464 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244197 9.960372 4.387905 5.634479 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389500 4.108642 2.352991 4.132009 4.657515 21 C 5.947505 3.766784 6.059012 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132103 5.852650 23 C 7.483444 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619445 11.117260 5.178564 6.582109 25 C 7.068152 5.334264 6.576535 4.018176 2.086736 26 C 4.704933 8.708734 12.420812 6.546540 7.712756 27 C 4.969414 8.042160 11.055173 4.889835 6.650983 28 C 6.078748 9.981177 13.522843 7.464905 8.725754 29 C 6.287353 9.403320 12.274988 6.057880 7.799530 30 C 6.764199 10.298880 13.462024 7.259749 8.769363 31 C 8.189404 11.688166 14.720727 8.483557 10.004269 32 H 2.771391 2.348802 6.057477 3.301219 4.101924 33 H 3.280640 3.887445 7.436181 2.584530 2.072618 34 H 3.389970 2.297503 6.352434 3.351280 2.058501 35 H 4.375198 4.966553 6.945491 2.513159 5.177912 36 H 4.787009 3.935436 5.451732 3.087189 5.164518 37 H 3.825621 4.626632 7.066658 3.836229 5.931731 38 H 5.200453 4.596663 6.393549 0.976308 2.442041 39 H 6.453107 4.490037 4.496949 2.319051 3.863005 40 H 6.926578 2.570928 2.606772 5.836015 5.193560 41 H 8.345135 5.192463 2.595223 4.753359 5.457928 42 H 5.849399 3.383251 6.078189 4.871257 2.131552 43 H 2.448005 6.803280 11.093053 6.176072 6.675359 44 H 8.004609 6.337527 7.070043 4.613900 3.127819 45 H 4.437425 8.683930 12.658485 7.045928 7.964186 46 H 4.894124 7.420126 10.130445 3.957432 5.991177 47 H 6.781159 10.840311 14.517091 8.505255 9.634652 48 H 7.110464 9.880859 12.394872 6.211180 8.102228 6 7 8 9 10 6 N 0.000000 7 N 5.075233 0.000000 8 N 6.943187 2.253878 0.000000 9 N 7.604908 10.649696 12.646578 0.000000 10 C 3.219250 2.972023 4.483813 10.356529 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559354 2.423657 3.604913 10.388213 1.545674 13 C 4.661389 3.413870 4.376353 11.801148 1.533380 14 C 3.018151 5.374788 7.004024 10.082913 2.548136 15 C 1.296870 4.883671 6.482075 8.863832 2.551679 16 C 5.512244 4.289397 4.633363 12.901376 2.575429 17 C 5.488156 3.708500 4.706836 12.195252 2.545518 18 C 1.375774 5.972035 7.737523 6.862068 4.427308 19 C 6.842444 5.211717 5.176938 14.199021 3.864644 20 C 6.823318 4.731893 5.241013 13.549751 3.840560 21 C 6.034881 2.196816 1.321802 12.236010 3.590121 22 C 2.312933 6.458268 7.927796 7.773209 4.804139 23 C 7.385944 5.372560 5.440129 14.471859 4.330072 24 C 2.450605 6.680058 8.580313 5.392702 5.532510 25 C 6.384506 1.323087 1.352011 11.690920 4.115689 26 C 3.739416 7.861152 9.653411 4.830702 6.822490 27 C 2.824108 6.474450 8.554434 4.833491 5.585279 28 C 4.872731 8.713926 10.574423 3.508789 7.918002 29 C 4.208616 7.481655 9.577886 3.511396 6.876249 30 C 5.065917 8.548977 10.544574 2.591321 7.946817 31 C 6.460888 9.677948 11.679392 1.162226 9.263442 32 H 3.327503 4.964100 6.078910 10.930898 2.143352 33 H 2.938290 2.724913 4.166426 9.406290 2.157392 34 H 4.033124 3.299797 3.917393 11.065418 2.192923 35 H 2.781686 5.276704 7.148639 9.291631 2.821199 36 H 4.054895 5.497564 6.954003 11.043157 2.762617 37 H 3.255142 6.380666 7.965202 10.132165 3.498290 38 H 3.768584 1.929496 4.057503 9.674564 1.931998 39 H 5.257671 3.566161 4.957498 11.490982 2.703490 40 H 7.575243 6.042995 5.723364 15.039007 4.727938 41 H 7.566268 5.314559 5.836408 13.961738 4.710895 42 H 6.384206 3.225917 2.150315 12.845323 3.996793 43 H 3.356427 7.315093 8.668775 7.745563 5.823344 44 H 7.090822 2.102299 2.147998 11.852350 4.950901 45 H 4.102824 8.278090 9.914090 5.632544 7.118180 46 H 2.440301 5.727219 7.887391 5.655249 4.797794 47 H 5.840379 9.665788 11.451768 3.488294 8.899700 48 H 4.838611 7.615401 9.771129 3.493145 7.201127 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835545 4.483664 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426038 5.897963 4.273205 2.218127 19 C 4.437574 4.399696 2.449942 4.853227 5.820329 20 C 4.735576 4.805625 2.440473 4.677084 6.161659 21 C 4.891462 2.532061 3.598410 6.105730 5.422874 22 C 3.911295 4.562972 6.182748 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184279 6.521188 24 C 4.933703 5.541841 7.031339 5.322300 3.580264 25 C 5.633433 3.472645 4.210867 6.556345 6.140181 26 C 6.164225 6.683957 8.327730 6.595176 4.727005 27 C 5.209025 5.782268 7.038319 5.364750 4.114001 28 C 7.353668 7.807374 9.428242 7.668033 5.973051 29 C 6.570416 7.048097 8.306544 6.634700 5.499055 30 C 7.533870 7.971803 9.424639 7.690685 6.301444 31 C 8.907997 9.292680 10.722739 8.996099 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572797 34 H 2.759253 1.090128 2.832355 4.230106 3.105962 35 H 2.161734 4.170158 3.545020 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736254 3.770821 3.740952 39 H 3.745767 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634578 6.461601 41 H 5.618418 5.715291 3.426151 5.379809 7.019851 42 H 5.078497 2.872597 3.902542 6.380367 5.604073 43 H 4.946265 5.440433 7.184150 5.796168 3.496988 44 H 6.482181 4.455503 5.010326 7.272175 6.979242 45 H 6.352370 6.866910 8.598709 6.902057 4.858290 46 H 4.551366 5.175719 6.187514 4.603160 3.701595 47 H 8.295137 8.713915 10.414657 8.643535 6.871711 48 H 7.033059 7.476918 8.553825 6.964515 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631427 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718775 4.289152 6.805320 4.477672 4.968744 22 C 6.647586 7.285150 1.372732 7.999155 8.549683 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903127 7.785803 1.469627 9.254270 9.154415 25 C 4.860636 4.329584 7.236778 5.528381 5.054232 26 C 9.117123 9.144847 2.510091 10.482226 10.509847 27 C 8.096657 7.560310 2.478797 9.398641 8.932492 28 C 10.309850 10.136088 3.778534 11.667603 11.514244 29 C 9.415955 8.726875 3.758258 10.700784 10.088625 30 C 10.449937 9.954941 4.270775 11.773045 11.329249 31 C 11.794315 11.171398 5.699849 13.102923 12.535937 32 H 2.737396 3.839849 4.307184 3.962917 4.804892 33 H 4.134194 4.488568 3.601253 5.466090 5.744531 34 H 2.891740 4.130849 4.753264 4.170994 5.125713 35 H 4.567334 3.837772 4.079395 5.587907 4.993009 36 H 3.379392 2.987600 5.339378 4.159434 3.834427 37 H 4.550626 4.618769 4.296383 5.510379 5.565371 38 H 4.019972 2.912291 4.911660 5.076965 4.231234 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865558 8.641962 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642321 4.776942 7.076954 4.328117 5.335283 43 H 7.565514 8.324500 2.218383 8.906208 9.575593 44 H 5.748817 4.880645 7.944464 6.311236 5.510760 45 H 9.243486 9.539278 2.743505 10.610731 10.878089 46 H 7.329154 6.596420 2.663010 8.586566 7.957583 47 H 11.243776 11.168062 4.655573 12.610183 12.544848 48 H 9.753670 8.807058 4.626348 10.983840 10.135794 21 22 23 24 25 21 C 0.000000 22 C 6.858907 0.000000 23 C 5.029453 8.838364 0.000000 24 C 7.792687 2.538748 9.790578 0.000000 25 C 2.086392 7.652500 5.590153 7.922776 0.000000 26 C 8.851486 3.030383 11.093135 1.402083 9.054771 27 C 7.932781 3.772498 9.743925 1.401797 7.706173 28 C 9.882289 4.412785 12.194789 2.423614 9.871161 29 C 9.065742 4.954891 10.976518 2.423714 8.645701 30 C 9.984379 5.218405 12.147792 2.801384 9.689579 31 C 11.207902 6.623960 13.417130 4.230478 10.762030 32 H 4.929253 4.214137 4.829345 5.685352 6.023689 33 H 3.208717 3.810419 6.127884 4.617415 3.868192 34 H 2.646815 4.573975 5.115601 6.012489 4.133025 35 H 6.381466 4.856447 5.739533 4.877831 6.504311 36 H 6.127305 5.779525 4.326227 6.384548 6.556114 37 H 6.989258 4.637760 5.936941 5.353159 7.576929 38 H 3.679766 5.651087 5.130347 5.594543 3.147515 39 H 4.684811 7.266112 3.374203 7.405886 4.285864 40 H 4.982230 8.499907 2.161475 9.969968 6.270095 41 H 5.760723 9.423305 2.143365 9.828750 5.529080 42 H 1.081261 6.923726 5.118591 8.181019 3.146171 43 H 7.594849 1.080574 9.809186 2.948013 8.457035 44 H 3.131719 8.474577 6.179280 8.489498 1.081295 45 H 9.020187 2.735104 11.339440 2.163379 9.450544 46 H 7.311518 4.032207 8.834460 2.144710 6.977869 47 H 10.745465 5.075568 13.187409 3.407525 10.794305 48 H 9.379909 5.896470 11.127637 3.407679 8.730671 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806678 6.132904 8.072652 7.511251 8.386435 33 H 5.708270 4.907733 6.802916 6.144410 6.995929 34 H 7.046352 6.460846 8.261849 7.767119 8.585660 35 H 6.210585 4.666882 7.148833 5.851407 7.000142 36 H 7.675805 6.348616 8.731770 7.586156 8.698045 37 H 6.506442 5.547175 7.602814 6.796300 7.734603 38 H 6.923538 5.233994 7.772252 6.307225 7.508871 39 H 8.794304 7.001021 9.677537 8.075051 9.362676 40 H 11.139095 10.223010 12.373529 11.552594 12.568863 41 H 11.209047 9.477009 12.140740 10.555267 11.848427 42 H 9.171632 8.483515 10.283682 9.673168 10.517174 43 H 2.924596 4.318390 4.259794 5.319255 5.300338 44 H 9.620340 8.122333 10.324562 8.939310 10.016396 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311696 3.267959 0.000000 34 H 9.946142 2.606811 1.780840 0.000000 35 H 8.241634 3.058889 4.236007 4.729363 0.000000 36 H 9.976019 2.501622 4.708846 4.530438 1.776864 37 H 9.043406 2.479587 4.850440 4.872738 1.774776 38 H 8.674149 4.031669 2.578970 3.457737 3.465978 39 H 10.510397 4.294650 4.522941 4.587784 3.518084 40 H 13.925513 4.492717 6.144088 4.650080 6.463205 41 H 12.992157 5.782401 6.599056 6.127678 5.550947 42 H 11.787500 4.886535 3.596467 2.547343 6.813422 43 H 6.635373 5.148400 4.650948 5.354870 5.913585 44 H 10.991130 6.956144 4.760828 5.185097 7.101444 45 H 4.581250 6.840231 5.913457 7.066183 6.677291 46 H 4.599561 5.560275 4.419230 5.953876 3.807354 47 H 2.671930 8.952781 7.692727 9.102632 8.169151 48 H 2.674015 8.039526 6.635822 8.292848 6.068434 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971415 4.806462 0.000000 39 H 3.124496 4.674994 2.428618 0.000000 40 H 4.971081 6.163842 6.053538 4.949664 0.000000 41 H 4.496163 6.265519 4.783759 2.503055 4.297202 42 H 6.390816 7.161700 4.508391 5.347541 4.611214 43 H 6.816813 5.600648 6.644500 8.326988 9.338625 44 H 7.239403 8.323882 3.672627 4.672845 7.087212 45 H 7.988896 6.719529 7.451203 9.300774 11.178520 46 H 5.513860 4.932387 4.323052 5.981053 9.463453 47 H 9.719142 8.517677 8.802962 10.735903 13.278241 48 H 7.830212 7.208916 6.394233 8.049117 11.893660 41 42 43 44 45 41 H 0.000000 42 H 6.216387 0.000000 43 H 10.468449 7.587734 0.000000 44 H 5.796660 4.162824 9.281042 0.000000 45 H 11.648577 9.217369 2.265008 10.098809 0.000000 46 H 8.456091 7.926507 4.785225 7.369422 4.294129 47 H 13.192798 11.099763 4.712145 11.254620 2.455970 48 H 10.498176 10.077444 6.340721 8.904268 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757830 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8189278010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3387 444. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3147 596. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000250 -0.000001256 -0.000000821 2 9 0.000000142 -0.000001103 -0.000000297 3 9 0.000000005 0.000000297 -0.000000169 4 8 -0.000000054 0.000000548 0.000000260 5 7 -0.000000015 -0.000000500 0.000001143 6 7 0.000000056 -0.000000026 -0.000000518 7 7 -0.000000217 0.000000097 0.000001533 8 7 -0.000000156 -0.000000592 0.000002045 9 7 -0.000000190 0.000001307 0.000000151 10 6 -0.000000018 -0.000000017 -0.000000034 11 6 0.000000116 -0.000000204 -0.000000717 12 6 0.000000013 -0.000000625 0.000000523 13 6 0.000000035 0.000000046 0.000000005 14 6 0.000000072 0.000000430 -0.000001146 15 6 0.000000113 -0.000000420 -0.000000697 16 6 0.000000075 -0.000000462 -0.000000221 17 6 -0.000000100 0.000000681 0.000000044 18 6 0.000000181 -0.000000399 -0.000000527 19 6 0.000000038 -0.000000420 -0.000000274 20 6 -0.000000062 0.000000778 0.000000031 21 6 -0.000000164 -0.000000801 0.000001480 22 6 0.000000147 -0.000001035 -0.000000797 23 6 -0.000000015 0.000000209 -0.000000077 24 6 0.000000019 -0.000000035 -0.000000407 25 6 -0.000000260 0.000000050 0.000002072 26 6 0.000000009 -0.000000335 -0.000000507 27 6 -0.000000062 0.000000606 -0.000000146 28 6 0.000000004 -0.000000030 -0.000000209 29 6 -0.000000258 0.000000970 -0.000000164 30 6 -0.000000130 0.000000636 -0.000000076 31 6 0.000000229 0.000001150 -0.000000141 32 1 0.000000165 -0.000000601 -0.000000890 33 1 0.000000009 -0.000000611 0.000000573 34 1 0.000000056 -0.000001076 0.000000359 35 1 0.000000045 0.000000838 -0.000001017 36 1 0.000000079 0.000000570 -0.000001216 37 1 0.000000176 0.000000277 -0.000001690 38 1 -0.000000173 0.000000612 0.000000711 39 1 -0.000000131 0.000001109 0.000000191 40 1 0.000000128 -0.000000838 -0.000000370 41 1 -0.000000127 0.000001258 0.000000136 42 1 -0.000000019 -0.000001374 0.000001365 43 1 0.000000213 -0.000001439 -0.000000775 44 1 -0.000000324 0.000000396 0.000002447 45 1 0.000000171 -0.000000812 -0.000000666 46 1 -0.000000053 0.000000853 -0.000000166 47 1 0.000000110 -0.000000202 -0.000000393 48 1 -0.000000131 0.000001494 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002447 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000046 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 101 DE= 9.55D-12 DEPred=-3.27D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 -1 Eigenvalues --- 0.00132 0.00208 0.00302 0.00328 0.00536 Eigenvalues --- 0.00637 0.00983 0.01265 0.01455 0.01506 Eigenvalues --- 0.01806 0.01896 0.02017 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02169 0.02176 0.02184 Eigenvalues --- 0.02195 0.02209 0.02212 0.02239 0.02248 Eigenvalues --- 0.02255 0.02271 0.02282 0.02308 0.02450 Eigenvalues --- 0.02468 0.02518 0.02890 0.03532 0.03925 Eigenvalues --- 0.04866 0.04924 0.05524 0.05575 0.05638 Eigenvalues --- 0.05718 0.05857 0.06124 0.06565 0.06668 Eigenvalues --- 0.07305 0.08223 0.08375 0.09247 0.12859 Eigenvalues --- 0.14294 0.15022 0.15135 0.15971 0.15983 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16016 Eigenvalues --- 0.16055 0.16080 0.16203 0.16858 0.17501 Eigenvalues --- 0.17976 0.19061 0.20131 0.21755 0.22087 Eigenvalues --- 0.22529 0.22744 0.23237 0.23867 0.24089 Eigenvalues --- 0.24496 0.24681 0.24777 0.25011 0.25035 Eigenvalues --- 0.25127 0.25693 0.25852 0.26653 0.27393 Eigenvalues --- 0.27816 0.29181 0.29422 0.31101 0.31428 Eigenvalues --- 0.32310 0.33072 0.33882 0.34446 0.34533 Eigenvalues --- 0.34534 0.34627 0.34788 0.35131 0.35313 Eigenvalues --- 0.35405 0.35422 0.35474 0.35541 0.35567 Eigenvalues --- 0.35612 0.35667 0.35830 0.35974 0.36061 Eigenvalues --- 0.36344 0.41026 0.41866 0.42491 0.42533 Eigenvalues --- 0.43058 0.44134 0.45043 0.45716 0.46372 Eigenvalues --- 0.46744 0.46952 0.47577 0.47666 0.47758 Eigenvalues --- 0.48942 0.49787 0.49972 0.51320 0.52640 Eigenvalues --- 0.53583 0.53935 0.55949 0.57119 0.61209 Eigenvalues --- 0.63489 0.66841 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.81800932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20988 0.79012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 -0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 0.00000 2.53605 R10 2.45073 -0.00000 -0.00000 0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 0.00000 -0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 -0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 -0.00000 0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 -0.00000 0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 -0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 -0.00000 0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 -0.00000 0.00000 2.06147 R27 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 -0.00000 0.00000 2.61613 R30 2.62828 -0.00000 -0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.701112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722665 2.571858 2 9 0 -3.563212 -1.079032 1.751151 3 9 0 -7.003421 -1.085904 -1.415168 4 8 0 -0.861048 0.261822 -1.267193 5 7 0 -2.107420 2.032401 0.712558 6 7 0 1.542997 -1.031351 0.240429 7 7 0 -1.803217 2.730188 -0.401218 8 7 0 -3.486653 3.731691 0.713681 9 7 0 8.625024 0.979082 -1.666839 10 6 0 -1.548491 -0.219668 -0.143562 11 6 0 -0.888589 -1.574665 0.260127 12 6 0 -1.410700 0.799487 1.010320 13 6 0 -3.027495 -0.455813 -0.472251 14 6 0 -0.801806 -2.523284 -0.936541 15 6 0 0.472857 -1.397995 0.874655 16 6 0 -3.961874 -0.871110 0.476148 17 6 0 -3.506023 -0.266418 -1.770076 18 6 0 2.642430 -0.977843 1.065741 19 6 0 -5.299027 -1.089462 0.191713 20 6 0 -4.839471 -0.473299 -2.106982 21 6 0 -3.113893 2.640290 1.359478 22 6 0 2.393891 -1.320051 2.371694 23 6 0 -5.716081 -0.881635 -1.114394 24 6 0 3.935412 -0.568209 0.499880 25 6 0 -2.660010 3.737380 -0.356161 26 6 0 5.118497 -0.610046 1.251143 27 6 0 3.993895 -0.121248 -0.827464 28 6 0 6.324517 -0.212808 0.699311 29 6 0 5.195579 0.277611 -1.389819 30 6 0 6.370479 0.235309 -0.628200 31 6 0 7.613581 0.645424 -1.201624 32 1 0 -1.537099 -2.017813 1.022844 33 1 0 -0.349855 1.024248 1.148833 34 1 0 -1.820089 0.405593 1.940712 35 1 0 -0.139139 -2.106838 -1.696454 36 1 0 -1.790168 -2.680220 -1.376173 37 1 0 -0.406786 -3.491966 -0.619599 38 1 0 -1.040631 1.219529 -1.328217 39 1 0 -2.795523 0.044826 -2.527637 40 1 0 -5.988119 -1.410000 0.963778 41 1 0 -5.199832 -0.323435 -3.118369 42 1 0 -3.530527 2.262029 2.282765 43 1 0 3.076461 -1.352371 3.208768 44 1 0 -2.679236 4.499906 -1.122571 45 1 0 5.104006 -0.963535 2.277045 46 1 0 3.078102 -0.091509 -1.407359 47 1 0 7.235373 -0.249736 1.287323 48 1 0 5.231984 0.623929 -2.417309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609348 4.267314 6.290231 0.000000 5 N 5.067190 3.588735 6.182384 2.933906 0.000000 6 N 2.560303 5.325216 8.705472 3.118438 4.789054 7 N 5.928317 4.715976 6.529378 2.780364 1.349053 8 N 7.147299 4.921916 6.333156 4.780967 2.188577 9 N 9.349272 12.824648 15.766287 9.521542 11.043386 10 C 3.857281 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665179 2.951435 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915741 4.115204 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020232 4.295547 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246463 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244198 9.960373 4.387904 5.634482 19 C 6.523757 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947499 3.766782 6.059011 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132100 5.852647 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619448 11.117261 5.178565 6.582115 25 C 7.068147 5.334263 6.576532 4.018177 2.086736 26 C 4.704933 8.708733 12.420811 6.546536 7.712748 27 C 4.969414 8.042168 11.055176 4.889844 6.651009 28 C 6.078748 9.981177 13.522842 7.464902 8.725750 29 C 6.287353 9.403328 12.274991 6.057889 7.799556 30 C 6.764199 10.298884 13.462025 7.259752 8.769375 31 C 8.189405 11.688170 14.720729 8.483560 10.004283 32 H 2.771391 2.348802 6.057478 3.301219 4.101924 33 H 3.280634 3.887445 7.436181 2.584530 2.072618 34 H 3.389964 2.297504 6.352435 3.351280 2.058501 35 H 4.375201 4.966552 6.945488 2.513159 5.177912 36 H 4.787011 3.935434 5.451731 3.087191 5.164518 37 H 3.825625 4.626632 7.066658 3.836229 5.931731 38 H 5.200449 4.596663 6.393548 0.976308 2.442041 39 H 6.453106 4.490037 4.496949 2.319051 3.863005 40 H 6.926578 2.570928 2.606772 5.836015 5.193559 41 H 8.345134 5.192463 2.595223 4.753359 5.457928 42 H 5.849393 3.383249 6.078188 4.871257 2.131552 43 H 2.448005 6.803280 11.093053 6.176069 6.675356 44 H 8.004604 6.337526 7.070039 4.613901 3.127819 45 H 4.437426 8.683926 12.658483 7.045920 7.964165 46 H 4.894124 7.420137 10.130449 3.957449 5.991218 47 H 6.781159 10.840309 14.517089 8.505250 9.634640 48 H 7.110464 9.880870 12.394875 6.211194 8.102266 6 7 8 9 10 6 N 0.000000 7 N 5.075238 0.000000 8 N 6.943193 2.253878 0.000000 9 N 7.604908 10.649713 12.646599 0.000000 10 C 3.219251 2.972023 4.483812 10.356534 0.000000 11 C 2.491624 4.450357 5.925627 10.037115 1.560273 12 C 3.559358 2.423658 3.604913 10.388224 1.545674 13 C 4.661390 3.413870 4.376351 11.801151 1.533380 14 C 3.018149 5.374789 7.004023 10.082908 2.548136 15 C 1.296870 4.883672 6.482076 8.863832 2.551679 16 C 5.512245 4.289396 4.633361 12.901380 2.575429 17 C 5.488156 3.708499 4.706835 12.195254 2.545518 18 C 1.375774 5.972038 7.737526 6.862069 4.427308 19 C 6.842445 5.211715 5.176935 14.199024 3.864644 20 C 6.823318 4.731892 5.241011 13.549752 3.840560 21 C 6.034886 2.196816 1.321802 12.236028 3.590121 22 C 2.312933 6.458266 7.927794 7.773210 4.804137 23 C 7.385945 5.372559 5.440126 14.471861 4.330072 24 C 2.450605 6.680065 8.580321 5.392702 5.532512 25 C 6.384512 1.323087 1.352011 11.690941 4.115689 26 C 3.739417 7.861144 9.653401 4.830702 6.822487 27 C 2.824107 6.474479 8.554465 4.833492 5.585288 28 C 4.872732 8.713923 10.574420 3.508789 7.918001 29 C 4.208615 7.481685 9.577919 3.511396 6.876257 30 C 5.065917 8.548991 10.544590 2.591321 7.946821 31 C 6.460888 9.677964 11.679411 1.162226 9.263447 32 H 3.327503 4.964099 6.078909 10.930898 2.143352 33 H 2.938295 2.724913 4.166426 9.406302 2.157392 34 H 4.033128 3.299797 3.917393 11.065428 2.192924 35 H 2.781685 5.276705 7.148638 9.291627 2.821198 36 H 4.054894 5.497565 6.954003 11.043153 2.762618 37 H 3.255138 6.380666 7.965201 10.132156 3.498290 38 H 3.768587 1.929496 4.057503 9.674573 1.931998 39 H 5.257671 3.566160 4.957497 11.490983 2.703490 40 H 7.575244 6.042994 5.723361 15.039010 4.727938 41 H 7.566268 5.314557 5.836405 13.961738 4.710895 42 H 6.384210 3.225917 2.150315 12.845340 3.996793 43 H 3.356427 7.315090 8.668773 7.745565 5.823343 44 H 7.090827 2.102299 2.147998 11.852373 4.950901 45 H 4.102826 8.278068 9.914065 5.632544 7.118173 46 H 2.440299 5.727266 7.887439 5.655249 4.797809 47 H 5.840381 9.665776 11.451754 3.488294 8.899696 48 H 4.838609 7.615445 9.771177 3.493145 7.201140 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426040 5.897964 4.273205 2.218127 19 C 4.437574 4.399697 2.449942 4.853225 5.820330 20 C 4.735576 4.805625 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598409 6.105730 5.422874 22 C 3.911294 4.562970 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541846 7.031340 5.322298 3.580265 25 C 5.633433 3.472645 4.210866 6.556345 6.140182 26 C 6.164227 6.683950 8.327728 6.595182 4.727006 27 C 5.209023 5.782287 7.038325 5.364738 4.114000 28 C 7.353669 7.807372 9.428241 7.668037 5.973052 29 C 6.570414 7.048116 8.306550 6.634689 5.499054 30 C 7.533870 7.971812 9.424642 7.690681 6.301444 31 C 8.907997 9.292690 10.722742 8.996095 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139809 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105963 35 H 2.161734 4.170158 3.545018 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740952 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634577 6.461602 41 H 5.618418 5.715291 3.426151 5.379808 7.019851 42 H 5.078496 2.872597 3.902541 6.380366 5.604073 43 H 4.946264 5.440430 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979243 45 H 6.352373 6.866894 8.598704 6.902070 4.858292 46 H 4.551363 5.175751 6.187525 4.603139 3.701594 47 H 8.295139 8.713907 10.414654 8.643543 6.871712 48 H 7.033057 7.476945 8.553834 6.964498 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718773 4.289151 6.805322 4.477670 4.968742 22 C 6.647586 7.285148 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785803 1.469627 9.254271 9.154415 25 C 4.860634 4.329582 7.236781 5.528379 5.054230 26 C 9.117122 9.144845 2.510091 10.482225 10.509845 27 C 8.096663 7.560314 2.478797 9.398646 8.932495 28 C 10.309850 10.136087 3.778534 11.667603 11.514242 29 C 9.415961 8.726879 3.758258 10.700788 10.088628 30 C 10.449940 9.954943 4.270775 11.773047 11.329250 31 C 11.794319 11.171400 5.699850 13.102926 12.535938 32 H 2.737396 3.839850 4.307184 3.962918 4.804893 33 H 4.134195 4.488568 3.601256 5.466090 5.744531 34 H 2.891740 4.130849 4.753266 4.170994 5.125714 35 H 4.567333 3.837770 4.079396 5.587905 4.993006 36 H 3.379390 2.987601 5.339378 4.159431 3.834427 37 H 4.550626 4.618769 4.296382 5.510379 5.565371 38 H 4.019971 2.912290 4.911661 5.076964 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642319 4.776941 7.076957 4.328115 5.335282 43 H 7.565513 8.324499 2.218383 8.906208 9.575592 44 H 5.748815 4.880643 7.944468 6.311234 5.510757 45 H 9.243482 9.539274 2.743505 10.610729 10.878086 46 H 7.329164 6.596428 2.663010 8.586573 7.957588 47 H 11.243774 11.168059 4.655574 12.610181 12.544845 48 H 9.753679 8.807064 4.626348 10.983846 10.135799 21 22 23 24 25 21 C 0.000000 22 C 6.858904 0.000000 23 C 5.029451 8.838364 0.000000 24 C 7.792694 2.538749 9.790579 0.000000 25 C 2.086392 7.652498 5.590150 7.922783 0.000000 26 C 8.851478 3.030383 11.093134 1.402083 9.054762 27 C 7.932808 3.772499 9.743929 1.401797 7.706205 28 C 9.882286 4.412785 12.194788 2.423614 9.871157 29 C 9.065771 4.954892 10.976521 2.423714 8.645734 30 C 9.984393 5.218406 12.147793 2.801384 9.689594 31 C 11.207918 6.623961 13.417131 4.230478 10.762048 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810416 6.127884 4.617421 3.868192 34 H 2.646815 4.573972 5.115602 6.012494 4.133025 35 H 6.381466 4.856450 5.739530 4.877830 6.504311 36 H 6.127304 5.779526 4.326226 6.384547 6.556114 37 H 6.989258 4.637762 5.936941 5.353155 7.576929 38 H 3.679767 5.651084 5.130346 5.594546 3.147516 39 H 4.684811 7.266110 3.374203 7.405887 4.285863 40 H 4.982228 8.499907 2.161475 9.969970 6.270093 41 H 5.760722 9.423304 2.143365 9.828750 5.529078 42 H 1.081261 6.923723 5.118590 8.181025 3.146171 43 H 7.594847 1.080574 9.809186 2.948014 8.457032 44 H 3.131719 8.474574 6.179277 8.489506 1.081295 45 H 9.020163 2.735102 11.339438 2.163379 9.450520 46 H 7.311561 4.032208 8.834466 2.144710 6.977919 47 H 10.745453 5.075567 13.187407 3.407526 10.794292 48 H 9.379951 5.896471 11.127642 3.407679 8.730720 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806680 6.132902 8.072653 7.511249 8.386435 33 H 5.708263 4.907757 6.802913 6.144433 6.995939 34 H 7.046347 6.460864 8.261846 7.767136 8.585668 35 H 6.210592 4.666870 7.148838 5.851396 7.000138 36 H 7.675811 6.348606 8.731774 7.586146 8.698042 37 H 6.506450 5.547155 7.602818 6.796281 7.734595 38 H 6.923532 5.234012 7.772249 6.307242 7.508878 39 H 8.794302 7.001026 9.677536 8.075055 9.362677 40 H 11.139095 10.223015 12.373529 11.552599 12.568865 41 H 11.209045 9.477011 12.140739 10.555269 11.848427 42 H 9.171623 8.483540 10.283679 9.673195 10.517187 43 H 2.924594 4.318393 4.259794 5.319258 5.300340 44 H 9.620331 8.122366 10.324558 8.939346 10.016413 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311707 3.267959 0.000000 34 H 9.946151 2.606811 1.780840 0.000000 35 H 8.241630 3.058889 4.236008 4.729364 0.000000 36 H 9.976015 2.501622 4.708847 4.530438 1.776864 37 H 9.043397 2.479587 4.850441 4.872738 1.774776 38 H 8.674157 4.031669 2.578970 3.457737 3.465978 39 H 10.510398 4.294651 4.522941 4.587785 3.518082 40 H 13.925516 4.492717 6.144089 4.650081 6.463203 41 H 12.992157 5.782402 6.599056 6.127678 5.550944 42 H 11.787516 4.886533 3.596467 2.547343 6.813421 43 H 6.635375 5.148400 4.650945 5.354868 5.913587 44 H 10.991150 6.956144 4.760829 5.185097 7.101444 45 H 4.581250 6.840234 5.913438 7.066167 6.677305 46 H 4.599561 5.560271 4.419268 5.953904 3.807331 47 H 2.671930 8.952782 7.692717 9.102624 8.169160 48 H 2.674015 8.039523 6.635853 8.292873 6.068416 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124498 4.674994 2.428617 0.000000 40 H 4.971079 6.163842 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390814 7.161699 4.508391 5.347541 4.611213 43 H 6.816814 5.600649 6.644498 8.326987 9.338625 44 H 7.239404 8.323882 3.672627 4.672843 7.087209 45 H 7.988908 6.719549 7.451191 9.300770 11.178517 46 H 5.513842 4.932354 4.323083 5.981060 9.463461 47 H 9.719149 8.517687 8.802955 10.735900 13.278239 48 H 7.830197 7.208888 6.394259 8.049123 11.893667 41 42 43 44 45 41 H 0.000000 42 H 6.216386 0.000000 43 H 10.468448 7.587731 0.000000 44 H 5.796657 4.162824 9.281039 0.000000 45 H 11.648575 9.217345 2.265003 10.098784 0.000000 46 H 8.456095 7.926547 4.785228 7.369474 4.294129 47 H 13.192796 11.099751 4.712144 11.254606 2.455969 48 H 10.498179 10.077483 6.340724 8.904322 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187789311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2462 745. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3489 3064. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000207 -0.000001251 -0.000000850 2 9 0.000000137 -0.000001089 -0.000000338 3 9 -0.000000012 0.000000295 -0.000000163 4 8 -0.000000086 0.000000588 0.000000221 5 7 -0.000000036 -0.000000489 0.000001101 6 7 0.000000069 -0.000000041 -0.000000520 7 7 -0.000000223 0.000000079 0.000001572 8 7 -0.000000202 -0.000000493 0.000002042 9 7 -0.000000136 0.000001333 0.000000127 10 6 0.000000013 -0.000000014 0.000000017 11 6 0.000000113 -0.000000195 -0.000000685 12 6 -0.000000012 -0.000000566 0.000000517 13 6 -0.000000001 0.000000051 -0.000000039 14 6 0.000000094 0.000000411 -0.000001175 15 6 0.000000119 -0.000000412 -0.000000683 16 6 0.000000075 -0.000000481 -0.000000171 17 6 -0.000000082 0.000000678 0.000000068 18 6 0.000000109 -0.000000382 -0.000000572 19 6 0.000000065 -0.000000410 -0.000000247 20 6 -0.000000078 0.000000767 0.000000043 21 6 -0.000000065 -0.000000916 0.000001520 22 6 0.000000195 -0.000001051 -0.000000750 23 6 -0.000000002 0.000000223 -0.000000132 24 6 0.000000028 -0.000000032 -0.000000430 25 6 -0.000000230 -0.000000003 0.000002040 26 6 0.000000082 -0.000000341 -0.000000500 27 6 -0.000000042 0.000000638 -0.000000191 28 6 0.000000045 0.000000003 -0.000000349 29 6 -0.000000112 0.000000992 -0.000000063 30 6 -0.000000049 0.000000676 -0.000000134 31 6 -0.000000078 0.000001042 0.000000000 32 1 0.000000160 -0.000000608 -0.000000894 33 1 -0.000000019 -0.000000608 0.000000578 34 1 0.000000064 -0.000001088 0.000000340 35 1 0.000000039 0.000000836 -0.000001004 36 1 0.000000083 0.000000578 -0.000001212 37 1 0.000000168 0.000000281 -0.000001684 38 1 -0.000000138 0.000000586 0.000000711 39 1 -0.000000128 0.000001097 0.000000206 40 1 0.000000121 -0.000000838 -0.000000371 41 1 -0.000000132 0.000001253 0.000000137 42 1 -0.000000044 -0.000001362 0.000001376 43 1 0.000000227 -0.000001438 -0.000000772 44 1 -0.000000323 0.000000400 0.000002437 45 1 0.000000160 -0.000000854 -0.000000675 46 1 -0.000000060 0.000000878 -0.000000141 47 1 0.000000074 -0.000000234 -0.000000418 48 1 -0.000000155 0.000001510 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000009 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 102 DE= -3.14D-11 DEPred=-1.70D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00137 0.00219 0.00288 0.00321 0.00539 Eigenvalues --- 0.00640 0.00977 0.01251 0.01477 0.01505 Eigenvalues --- 0.01807 0.01897 0.02013 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02171 0.02176 0.02184 Eigenvalues --- 0.02196 0.02210 0.02213 0.02239 0.02247 Eigenvalues --- 0.02255 0.02270 0.02281 0.02307 0.02450 Eigenvalues --- 0.02469 0.02519 0.02888 0.03523 0.03919 Eigenvalues --- 0.04868 0.04923 0.05513 0.05567 0.05635 Eigenvalues --- 0.05718 0.05870 0.06110 0.06562 0.06667 Eigenvalues --- 0.07345 0.08186 0.08372 0.09246 0.12893 Eigenvalues --- 0.14240 0.15136 0.15166 0.15972 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16016 Eigenvalues --- 0.16055 0.16076 0.16200 0.16844 0.17505 Eigenvalues --- 0.17998 0.19063 0.20230 0.21803 0.22102 Eigenvalues --- 0.22531 0.22755 0.23243 0.23875 0.24067 Eigenvalues --- 0.24521 0.24683 0.24781 0.25007 0.25054 Eigenvalues --- 0.25128 0.25693 0.25850 0.26630 0.27336 Eigenvalues --- 0.27897 0.29165 0.29416 0.31081 0.31409 Eigenvalues --- 0.32297 0.33084 0.33830 0.34444 0.34532 Eigenvalues --- 0.34543 0.34631 0.34791 0.35101 0.35324 Eigenvalues --- 0.35404 0.35422 0.35472 0.35540 0.35567 Eigenvalues --- 0.35615 0.35668 0.35832 0.35971 0.36063 Eigenvalues --- 0.36355 0.40911 0.41848 0.42489 0.42587 Eigenvalues --- 0.43072 0.44130 0.44994 0.45719 0.46379 Eigenvalues --- 0.46744 0.46907 0.47579 0.47666 0.47744 Eigenvalues --- 0.48955 0.49803 0.49877 0.51226 0.52627 Eigenvalues --- 0.53595 0.53909 0.55959 0.57110 0.61134 Eigenvalues --- 0.63469 0.66938 1.26490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.92643832D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36646745D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 -0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01416 D103 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D104 -3.12822 0.00000 0.00000 0.00000 0.00000 -3.12822 D105 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D106 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D107 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D109 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D111 3.13084 0.00000 0.00000 -0.00000 -0.00000 3.13084 D112 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00183 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.008705D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722665 2.571859 2 9 0 -3.563212 -1.079031 1.751152 3 9 0 -7.003421 -1.085905 -1.415167 4 8 0 -0.861048 0.261820 -1.267193 5 7 0 -2.107419 2.032402 0.712555 6 7 0 1.542997 -1.031351 0.240430 7 7 0 -1.803215 2.730187 -0.401221 8 7 0 -3.486651 3.731692 0.713675 9 7 0 8.625023 0.979087 -1.666838 10 6 0 -1.548491 -0.219668 -0.143562 11 6 0 -0.888590 -1.574666 0.260128 12 6 0 -1.410700 0.799487 1.010319 13 6 0 -3.027495 -0.455814 -0.472251 14 6 0 -0.801807 -2.523285 -0.936538 15 6 0 0.472856 -1.397995 0.874656 16 6 0 -3.961874 -0.871110 0.476149 17 6 0 -3.506023 -0.266420 -1.770076 18 6 0 2.642430 -0.977843 1.065741 19 6 0 -5.299027 -1.089461 0.191714 20 6 0 -4.839471 -0.473301 -2.106981 21 6 0 -3.113892 2.640292 1.359474 22 6 0 2.393892 -1.320052 2.371695 23 6 0 -5.716081 -0.881636 -1.114394 24 6 0 3.935412 -0.568209 0.499880 25 6 0 -2.660007 3.737379 -0.356166 26 6 0 5.118499 -0.610056 1.251140 27 6 0 3.993892 -0.121237 -0.827460 28 6 0 6.324518 -0.212818 0.699307 29 6 0 5.195575 0.277623 -1.389815 30 6 0 6.370478 0.235311 -0.628199 31 6 0 7.613580 0.645427 -1.201624 32 1 0 -1.537099 -2.017812 1.022846 33 1 0 -0.349855 1.024248 1.148833 34 1 0 -1.820089 0.405595 1.940711 35 1 0 -0.139139 -2.106841 -1.696451 36 1 0 -1.790169 -2.680222 -1.376170 37 1 0 -0.406787 -3.491967 -0.619595 38 1 0 -1.040630 1.219527 -1.328219 39 1 0 -2.795522 0.044824 -2.527637 40 1 0 -5.988120 -1.409999 0.963780 41 1 0 -5.199832 -0.323438 -3.118368 42 1 0 -3.530527 2.262033 2.282761 43 1 0 3.076462 -1.352371 3.208769 44 1 0 -2.679232 4.499905 -1.122577 45 1 0 5.104009 -0.963555 2.277038 46 1 0 3.078098 -0.091491 -1.407352 47 1 0 7.235376 -0.249753 1.287317 48 1 0 5.231979 0.623950 -2.417302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609349 4.267314 6.290231 0.000000 5 N 5.067192 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325216 8.705472 3.118438 4.789053 7 N 5.928318 4.715977 6.529379 2.780364 1.349053 8 N 7.147301 4.921918 6.333158 4.780967 2.188577 9 N 9.349272 12.824647 15.766286 9.521540 11.043382 10 C 3.857282 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665181 2.951436 6.380926 2.403802 1.447121 13 C 5.008015 2.370424 4.134501 2.416696 2.905430 14 C 3.915740 4.115204 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020232 4.295547 16 C 5.219491 1.351960 3.588067 3.733348 3.453299 17 C 6.246463 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244198 9.960372 4.387904 5.634482 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389499 4.108642 2.352991 4.132009 4.657515 21 C 5.947501 3.766784 6.059011 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132101 5.852649 23 C 7.483444 3.589591 1.337698 4.990209 4.985158 24 C 3.977949 7.619447 11.117261 5.178564 6.582113 25 C 7.068148 5.334264 6.576534 4.018176 2.086736 26 C 4.704933 8.708734 12.420812 6.546537 7.712752 27 C 4.969414 8.042165 11.055174 4.889841 6.651001 28 C 6.078748 9.981178 13.522842 7.464903 8.725753 29 C 6.287353 9.403326 12.274989 6.057886 7.799547 30 C 6.764199 10.298883 13.462024 7.259751 8.769373 31 C 8.189405 11.688170 14.720728 8.483559 10.004279 32 H 2.771391 2.348802 6.057478 3.301219 4.101924 33 H 3.280636 3.887445 7.436181 2.584530 2.072618 34 H 3.389967 2.297504 6.352434 3.351280 2.058501 35 H 4.375201 4.966552 6.945488 2.513159 5.177912 36 H 4.787010 3.935433 5.451731 3.087191 5.164518 37 H 3.825624 4.626631 7.066658 3.836229 5.931731 38 H 5.200450 4.596663 6.393548 0.976308 2.442041 39 H 6.453106 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193560 41 H 8.345135 5.192463 2.595223 4.753359 5.457928 42 H 5.849396 3.383251 6.078187 4.871257 2.131552 43 H 2.448005 6.803281 11.093053 6.176070 6.675358 44 H 8.004605 6.337528 7.070042 4.613900 3.127819 45 H 4.437426 8.683929 12.658484 7.045923 7.964174 46 H 4.894124 7.420134 10.130447 3.957442 5.991204 47 H 6.781159 10.840311 14.517090 8.505252 9.634646 48 H 7.110464 9.880866 12.394873 6.211189 8.102253 6 7 8 9 10 6 N 0.000000 7 N 5.075236 0.000000 8 N 6.943191 2.253878 0.000000 9 N 7.604908 10.649708 12.646593 0.000000 10 C 3.219251 2.972023 4.483812 10.356532 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559357 2.423658 3.604913 10.388222 1.545674 13 C 4.661390 3.413870 4.376352 11.801150 1.533380 14 C 3.018149 5.374789 7.004023 10.082909 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512245 4.289397 4.633362 12.901379 2.575429 17 C 5.488156 3.708499 4.706835 12.195253 2.545518 18 C 1.375774 5.972037 7.737526 6.862069 4.427308 19 C 6.842444 5.211717 5.176937 14.199023 3.864644 20 C 6.823318 4.731893 5.241011 13.549751 3.840560 21 C 6.034885 2.196816 1.321802 12.236023 3.590121 22 C 2.312933 6.458267 7.927795 7.773209 4.804138 23 C 7.385945 5.372560 5.440128 14.471860 4.330072 24 C 2.450605 6.680063 8.580319 5.392702 5.532512 25 C 6.384510 1.323087 1.352011 11.690934 4.115689 26 C 3.739416 7.861148 9.653406 4.830702 6.822488 27 C 2.824107 6.474469 8.554454 4.833492 5.585285 28 C 4.872732 8.713925 10.574423 3.508789 7.918002 29 C 4.208615 7.481674 9.577908 3.511396 6.876254 30 C 5.065917 8.548987 10.544586 2.591321 7.946820 31 C 6.460889 9.677959 11.679406 1.162226 9.263445 32 H 3.327503 4.964100 6.078910 10.930898 2.143352 33 H 2.938294 2.724913 4.166426 9.406300 2.157392 34 H 4.033128 3.299797 3.917393 11.065427 2.192924 35 H 2.781685 5.276704 7.148638 9.291628 2.821198 36 H 4.054894 5.497565 6.954003 11.043154 2.762617 37 H 3.255139 6.380666 7.965201 10.132158 3.498290 38 H 3.768586 1.929496 4.057503 9.674570 1.931998 39 H 5.257671 3.566160 4.957496 11.490982 2.703490 40 H 7.575244 6.042995 5.723363 15.039009 4.727938 41 H 7.566268 5.314558 5.836406 13.961737 4.710895 42 H 6.384210 3.225917 2.150315 12.845336 3.996793 43 H 3.356427 7.315091 8.668774 7.745564 5.823343 44 H 7.090825 2.102299 2.147998 11.852365 4.950901 45 H 4.102825 8.278076 9.914076 5.632544 7.118176 46 H 2.440299 5.727249 7.887422 5.655249 4.797804 47 H 5.840380 9.665781 11.451761 3.488294 8.899698 48 H 4.838610 7.615429 9.771161 3.493145 7.201135 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426040 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853225 5.820330 20 C 4.735576 4.805625 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598410 6.105730 5.422874 22 C 3.911294 4.562972 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541845 7.031340 5.322298 3.580264 25 C 5.633433 3.472645 4.210866 6.556345 6.140181 26 C 6.164226 6.683954 8.327729 6.595179 4.727005 27 C 5.209024 5.782281 7.038323 5.364742 4.114000 28 C 7.353668 7.807374 9.428242 7.668035 5.973051 29 C 6.570415 7.048110 8.306548 6.634692 5.499054 30 C 7.533870 7.971810 9.424641 7.690682 6.301444 31 C 8.907997 9.292688 10.722741 8.996096 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832355 4.230106 3.105963 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634577 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604073 43 H 4.946264 5.440432 7.184150 5.796169 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352372 6.866901 8.598706 6.902064 4.858291 46 H 4.551364 5.175740 6.187521 4.603146 3.701594 47 H 8.295138 8.713911 10.414655 8.643539 6.871711 48 H 7.033057 7.476936 8.553830 6.964504 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808190 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289151 6.805323 4.477671 4.968742 22 C 6.647586 7.285149 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903128 7.785803 1.469627 9.254271 9.154415 25 C 4.860636 4.329583 7.236780 5.528380 5.054231 26 C 9.117123 9.144845 2.510091 10.482226 10.509845 27 C 8.096661 7.560312 2.478797 9.398644 8.932493 28 C 10.309851 10.136087 3.778534 11.667603 11.514242 29 C 9.415959 8.726877 3.758258 10.700787 10.088626 30 C 10.449940 9.954942 4.270775 11.773046 11.329249 31 C 11.794318 11.171399 5.699850 13.102925 12.535937 32 H 2.737396 3.839850 4.307184 3.962918 4.804893 33 H 4.134195 4.488568 3.601256 5.466090 5.744531 34 H 2.891740 4.130849 4.753267 4.170994 5.125713 35 H 4.567332 3.837770 4.079396 5.587905 4.993006 36 H 3.379390 2.987601 5.339378 4.159431 3.834427 37 H 4.550625 4.618769 4.296382 5.510378 5.565371 38 H 4.019972 2.912291 4.911660 5.076965 4.231234 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642320 4.776940 7.076957 4.328116 5.335282 43 H 7.565514 8.324499 2.218383 8.906209 9.575592 44 H 5.748816 4.880644 7.944466 6.311236 5.510759 45 H 9.243484 9.539276 2.743505 10.610730 10.878087 46 H 7.329160 6.596424 2.663010 8.586570 7.957586 47 H 11.243775 11.168060 4.655573 12.610183 12.544846 48 H 9.753675 8.807061 4.626348 10.983844 10.135796 21 22 23 24 25 21 C 0.000000 22 C 6.858906 0.000000 23 C 5.029451 8.838364 0.000000 24 C 7.792693 2.538748 9.790579 0.000000 25 C 2.086392 7.652499 5.590152 7.922781 0.000000 26 C 8.851483 3.030383 11.093134 1.402083 9.054766 27 C 7.932800 3.772499 9.743927 1.401797 7.706194 28 C 9.882289 4.412785 12.194789 2.423614 9.871159 29 C 9.065762 4.954892 10.976520 2.423714 8.645723 30 C 9.984390 5.218405 12.147792 2.801384 9.689589 31 C 11.207914 6.623961 13.417130 4.230478 10.762043 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810418 6.127884 4.617421 3.868192 34 H 2.646815 4.573975 5.115601 6.012494 4.133025 35 H 6.381466 4.856449 5.739530 4.877830 6.504311 36 H 6.127304 5.779526 4.326226 6.384547 6.556114 37 H 6.989258 4.637761 5.936941 5.353156 7.576929 38 H 3.679766 5.651085 5.130346 5.594545 3.147515 39 H 4.684810 7.266110 3.374203 7.405886 4.285863 40 H 4.982230 8.499908 2.161475 9.969969 6.270095 41 H 5.760721 9.423305 2.143365 9.828749 5.529078 42 H 1.081261 6.923726 5.118590 8.181025 3.146171 43 H 7.594849 1.080574 9.809187 2.948014 8.457033 44 H 3.131719 8.474575 6.179279 8.489503 1.081295 45 H 9.020174 2.735103 11.339439 2.163379 9.450530 46 H 7.311546 4.032208 8.834463 2.144710 6.977901 47 H 10.745459 5.075567 13.187408 3.407526 10.794298 48 H 9.379937 5.896471 11.127640 3.407679 8.730703 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806679 6.132903 8.072653 7.511249 8.386435 33 H 5.708267 4.907750 6.802916 6.144427 6.995937 34 H 7.046351 6.460859 8.261849 7.767131 8.585667 35 H 6.210589 4.666874 7.148836 5.851399 7.000139 36 H 7.675808 6.348610 8.731772 7.586149 8.698043 37 H 6.506446 5.547162 7.602815 6.796287 7.734597 38 H 6.923534 5.234006 7.772250 6.307236 7.508876 39 H 8.794302 7.001023 9.677536 8.075053 9.362676 40 H 11.139096 10.223013 12.373530 11.552597 12.568865 41 H 11.209045 9.477009 12.140739 10.555267 11.848426 42 H 9.171629 8.483533 10.283683 9.673187 10.517185 43 H 2.924595 4.318392 4.259794 5.319257 5.300339 44 H 9.620335 8.122354 10.324560 8.939333 10.016407 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311705 3.267958 0.000000 34 H 9.946150 2.606811 1.780840 0.000000 35 H 8.241631 3.058889 4.236008 4.729364 0.000000 36 H 9.976016 2.501622 4.708847 4.530437 1.776864 37 H 9.043399 2.479587 4.850441 4.872739 1.774776 38 H 8.674154 4.031669 2.578970 3.457737 3.465978 39 H 10.510397 4.294651 4.522941 4.587784 3.518083 40 H 13.925515 4.492717 6.144089 4.650081 6.463203 41 H 12.992156 5.782402 6.599056 6.127678 5.550945 42 H 11.787513 4.886534 3.596467 2.547343 6.813421 43 H 6.635374 5.148400 4.650947 5.354870 5.913586 44 H 10.991143 6.956144 4.760829 5.185097 7.101443 45 H 4.581250 6.840233 5.913446 7.066175 6.677299 46 H 4.599561 5.560272 4.419256 5.953895 3.807339 47 H 2.671930 8.952781 7.692723 9.102629 8.169156 48 H 2.674015 8.039524 6.635844 8.292865 6.068422 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971417 4.806462 0.000000 39 H 3.124498 4.674995 2.428617 0.000000 40 H 4.971079 6.163841 6.053538 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390815 7.161699 4.508390 5.347540 4.611214 43 H 6.816814 5.600648 6.644498 8.326987 9.338626 44 H 7.239404 8.323882 3.672627 4.672843 7.087212 45 H 7.988903 6.719541 7.451195 9.300771 11.178519 46 H 5.513849 4.932365 4.323072 5.981057 9.463458 47 H 9.719146 8.517682 8.802958 10.735901 13.278240 48 H 7.830202 7.208897 6.394250 8.049120 11.893665 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468448 7.587734 0.000000 44 H 5.796658 4.162824 9.281040 0.000000 45 H 11.648575 9.217357 2.265005 10.098793 0.000000 46 H 8.456093 7.926534 4.785227 7.369455 4.294129 47 H 13.192796 11.099758 4.712145 11.254612 2.455969 48 H 10.498176 10.077470 6.340723 8.904302 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8187897538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3387 444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3489 3064. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000180 -0.000001271 -0.000000821 2 9 0.000000137 -0.000001090 -0.000000337 3 9 -0.000000021 0.000000293 -0.000000166 4 8 -0.000000099 0.000000628 0.000000240 5 7 0.000000021 -0.000000373 0.000000924 6 7 0.000000038 -0.000000056 -0.000000453 7 7 -0.000000340 0.000000038 0.000001734 8 7 -0.000000328 -0.000000366 0.000002044 9 7 -0.000000144 0.000001324 0.000000129 10 6 0.000000000 0.000000003 0.000000015 11 6 0.000000112 -0.000000189 -0.000000667 12 6 -0.000000033 -0.000000514 0.000000553 13 6 -0.000000014 0.000000037 -0.000000060 14 6 0.000000099 0.000000421 -0.000001177 15 6 0.000000176 -0.000000406 -0.000000754 16 6 0.000000111 -0.000000470 -0.000000193 17 6 -0.000000066 0.000000679 0.000000093 18 6 0.000000106 -0.000000378 -0.000000638 19 6 0.000000054 -0.000000418 -0.000000244 20 6 -0.000000058 0.000000774 0.000000036 21 6 0.000000031 -0.000001107 0.000001591 22 6 0.000000211 -0.000001034 -0.000000769 23 6 -0.000000004 0.000000223 -0.000000129 24 6 0.000000007 -0.000000026 -0.000000442 25 6 -0.000000050 -0.000000095 0.000001938 26 6 0.000000053 -0.000000330 -0.000000510 27 6 -0.000000029 0.000000622 -0.000000169 28 6 0.000000055 0.000000016 -0.000000331 29 6 -0.000000150 0.000000970 -0.000000076 30 6 -0.000000076 0.000000668 -0.000000130 31 6 -0.000000044 0.000001057 -0.000000012 32 1 0.000000164 -0.000000608 -0.000000897 33 1 -0.000000048 -0.000000624 0.000000576 34 1 0.000000074 -0.000001083 0.000000333 35 1 0.000000032 0.000000830 -0.000000998 36 1 0.000000085 0.000000576 -0.000001211 37 1 0.000000169 0.000000281 -0.000001686 38 1 -0.000000127 0.000000551 0.000000697 39 1 -0.000000142 0.000001094 0.000000211 40 1 0.000000116 -0.000000840 -0.000000367 41 1 -0.000000134 0.000001254 0.000000138 42 1 -0.000000068 -0.000001354 0.000001403 43 1 0.000000233 -0.000001438 -0.000000751 44 1 -0.000000347 0.000000428 0.000002437 45 1 0.000000165 -0.000000836 -0.000000660 46 1 -0.000000038 0.000000863 -0.000000140 47 1 0.000000077 -0.000000218 -0.000000411 48 1 -0.000000143 0.000001493 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000032 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 103 Trust test= 0.00D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00132 0.00210 0.00297 0.00324 0.00536 Eigenvalues --- 0.00640 0.00981 0.01265 0.01465 0.01505 Eigenvalues --- 0.01806 0.01896 0.02013 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02170 0.02176 0.02184 Eigenvalues --- 0.02195 0.02209 0.02212 0.02239 0.02248 Eigenvalues --- 0.02255 0.02271 0.02282 0.02308 0.02451 Eigenvalues --- 0.02469 0.02518 0.02889 0.03528 0.03919 Eigenvalues --- 0.04859 0.04928 0.05516 0.05571 0.05637 Eigenvalues --- 0.05719 0.05868 0.06115 0.06564 0.06676 Eigenvalues --- 0.07341 0.08197 0.08373 0.09243 0.12891 Eigenvalues --- 0.14233 0.15096 0.15185 0.15971 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16016 Eigenvalues --- 0.16053 0.16078 0.16201 0.16853 0.17493 Eigenvalues --- 0.17990 0.19064 0.20166 0.21789 0.22097 Eigenvalues --- 0.22528 0.22759 0.23232 0.23866 0.24084 Eigenvalues --- 0.24502 0.24686 0.24781 0.25009 0.25041 Eigenvalues --- 0.25125 0.25688 0.25850 0.26656 0.27361 Eigenvalues --- 0.27891 0.29191 0.29406 0.31082 0.31463 Eigenvalues --- 0.32285 0.33082 0.33885 0.34445 0.34533 Eigenvalues --- 0.34540 0.34623 0.34788 0.35111 0.35320 Eigenvalues --- 0.35403 0.35422 0.35472 0.35541 0.35565 Eigenvalues --- 0.35615 0.35669 0.35829 0.35977 0.36063 Eigenvalues --- 0.36335 0.40938 0.41851 0.42485 0.42542 Eigenvalues --- 0.43049 0.44108 0.45054 0.45715 0.46365 Eigenvalues --- 0.46744 0.46950 0.47591 0.47665 0.47757 Eigenvalues --- 0.48952 0.49824 0.49879 0.51227 0.52576 Eigenvalues --- 0.53601 0.53863 0.55948 0.57129 0.61212 Eigenvalues --- 0.63444 0.66886 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.49650114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31658667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 -0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 -0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 -0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09670 A4 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A5 2.27549 -0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90674 0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 0.00000 0.00000 0.00000 1.93926 A16 1.96766 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A17 1.85587 -0.00000 0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 0.00000 0.00000 -0.00000 -0.00000 1.94468 A22 1.89453 0.00000 0.00000 0.00000 0.00000 1.89453 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 0.00000 -0.00000 -0.00000 1.89300 A25 1.94487 -0.00000 0.00000 0.00000 0.00000 1.94487 A26 1.90771 -0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 0.00000 0.00000 0.00000 0.00000 2.14875 A28 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 0.00000 0.00000 -0.00000 -0.00000 2.02963 A30 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A31 1.93095 0.00000 0.00000 0.00000 0.00000 1.93095 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 0.00000 -0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A38 2.18989 -0.00000 0.00000 0.00000 0.00000 2.18989 A39 2.08238 0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A41 2.15840 -0.00000 0.00000 0.00000 0.00000 2.15840 A42 2.13366 0.00000 0.00000 -0.00000 -0.00000 2.13366 A43 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00019 -0.00000 0.00000 -0.00000 -0.00000 2.00019 A46 2.07481 0.00000 0.00000 -0.00000 -0.00000 2.07481 A47 2.20817 -0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 A49 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 A52 2.12249 -0.00000 0.00000 -0.00000 -0.00000 2.12249 A53 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92836 A55 2.14378 0.00000 0.00000 -0.00000 -0.00000 2.14378 A56 2.21103 -0.00000 0.00000 0.00000 0.00000 2.21103 A57 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A58 2.10819 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09054 A78 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A79 2.10069 0.00000 0.00000 0.00000 0.00000 2.10069 A80 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A81 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A82 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D1 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D2 3.12627 0.00000 0.00000 0.00000 0.00000 3.12627 D3 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D4 3.13251 -0.00000 0.00000 0.00001 0.00001 3.13252 D5 -2.79521 0.00000 0.00000 -0.00000 -0.00000 -2.79521 D6 -0.71522 -0.00000 0.00000 -0.00000 -0.00000 -0.71523 D7 1.40802 -0.00000 0.00000 -0.00000 -0.00000 1.40801 D8 3.10170 0.00000 0.00000 -0.00000 -0.00000 3.10170 D9 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D10 -0.99481 -0.00000 0.00000 0.00000 0.00000 -0.99481 D11 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0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.350140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722649 2.571857 2 9 0 -3.563216 -1.079053 1.751140 3 9 0 -7.003413 -1.085907 -1.415193 4 8 0 -0.861046 0.261843 -1.267178 5 7 0 -2.107433 2.032399 0.712582 6 7 0 1.543001 -1.031349 0.240426 7 7 0 -1.803228 2.730197 -0.401186 8 7 0 -3.486675 3.731681 0.713712 9 7 0 8.625036 0.979039 -1.666859 10 6 0 -1.548492 -0.219660 -0.143556 11 6 0 -0.888587 -1.574659 0.260123 12 6 0 -1.410709 0.799485 1.010336 13 6 0 -3.027493 -0.455808 -0.472253 14 6 0 -0.801802 -2.523268 -0.936551 15 6 0 0.472859 -1.397988 0.874651 16 6 0 -3.961874 -0.871119 0.476137 17 6 0 -3.506017 -0.266400 -1.770078 18 6 0 2.642432 -0.977836 1.065738 19 6 0 -5.299025 -1.089474 0.191696 20 6 0 -4.839464 -0.473284 -2.106991 21 6 0 -3.113912 2.640276 1.359502 22 6 0 2.393891 -1.320037 2.371693 23 6 0 -5.716075 -0.881635 -1.114411 24 6 0 3.935416 -0.568208 0.499875 25 6 0 -2.660026 3.737384 -0.356125 26 6 0 5.118490 -0.609984 1.251159 27 6 0 3.993911 -0.121319 -0.827491 28 6 0 6.324512 -0.212757 0.699323 29 6 0 5.195597 0.277529 -1.389851 30 6 0 6.370486 0.235287 -0.628212 31 6 0 7.613591 0.645390 -1.201640 32 1 0 -1.537095 -2.017813 1.022838 33 1 0 -0.349866 1.024248 1.148855 34 1 0 -1.820100 0.405583 1.940723 35 1 0 -0.139140 -2.106813 -1.696464 36 1 0 -1.790164 -2.680209 -1.376180 37 1 0 -0.406773 -3.491949 -0.619617 38 1 0 -1.040633 1.219549 -1.328197 39 1 0 -2.795516 0.044856 -2.527633 40 1 0 -5.988119 -1.410023 0.963755 41 1 0 -5.199821 -0.323411 -3.118377 42 1 0 -3.530549 2.262005 2.282784 43 1 0 3.076460 -1.352357 3.208768 44 1 0 -2.679253 4.499917 -1.122528 45 1 0 5.103990 -0.963411 2.277082 46 1 0 3.078127 -0.091626 -1.407402 47 1 0 7.235359 -0.249635 1.287351 48 1 0 5.232011 0.623790 -2.417359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734565 4.675539 0.000000 4 O 4.609337 4.267314 6.290231 0.000000 5 N 5.067175 3.588739 6.182385 2.933905 0.000000 6 N 2.560303 5.325221 8.705472 3.118438 4.789066 7 N 5.928300 4.715979 6.529379 2.780364 1.349052 8 N 7.147284 4.921918 6.333154 4.780966 2.188577 9 N 9.349273 12.824662 15.766285 9.521548 11.043423 10 C 3.857273 2.896125 5.667769 1.402481 2.473289 11 C 2.832783 3.101999 6.358983 2.388754 3.834211 12 C 3.665165 2.951437 6.380927 2.403802 1.447121 13 C 5.008011 2.370424 4.134501 2.416697 2.905430 14 C 3.915748 4.115197 6.383971 2.805293 5.017810 15 C 1.748806 4.142445 7.825306 3.020228 4.295548 16 C 5.219491 1.351960 3.588067 3.733348 3.453300 17 C 6.246460 3.614229 3.609614 2.743687 3.661163 18 C 2.536727 6.244204 9.960373 4.387900 5.634487 19 C 6.523759 2.333454 2.342443 4.863129 4.494850 20 C 7.389498 4.108641 2.352991 4.132009 4.657513 21 C 5.947485 3.766784 6.059009 4.199024 1.342021 22 C 1.712040 5.994188 10.134330 5.132090 5.852640 23 C 7.483444 3.589591 1.337697 4.990209 4.985158 24 C 3.977949 7.619456 11.117260 5.178563 6.582129 25 C 7.068131 5.334265 6.576532 4.018176 2.086736 26 C 4.704933 8.708733 12.420808 6.546523 7.712731 27 C 4.969416 8.042187 11.055178 4.889862 6.651069 28 C 6.078749 9.981180 13.522838 7.464893 8.725743 29 C 6.287355 9.403347 12.274992 6.057906 7.799618 30 C 6.764200 10.298896 13.462024 7.259755 8.769404 31 C 8.189406 11.688184 14.720727 8.483566 10.004317 32 H 2.771393 2.348800 6.057480 3.301219 4.101922 33 H 3.280615 3.887447 7.436181 2.584528 2.072618 34 H 3.389954 2.297507 6.352436 3.351280 2.058500 35 H 4.375211 4.966544 6.945473 2.513158 5.177911 36 H 4.787015 3.935422 5.451723 3.087201 5.164520 37 H 3.825636 4.626629 7.066657 3.836229 5.931731 38 H 5.200437 4.596663 6.393547 0.976308 2.442041 39 H 6.453102 4.490037 4.496948 2.319052 3.863002 40 H 6.926581 2.570928 2.606773 5.836015 5.193562 41 H 8.345133 5.192463 2.595223 4.753359 5.457926 42 H 5.849381 3.383250 6.078185 4.871255 2.131551 43 H 2.448004 6.803284 11.093054 6.176058 6.675348 44 H 8.004587 6.337528 7.070039 4.613900 3.127819 45 H 4.437426 8.683919 12.658479 7.045899 7.964117 46 H 4.894126 7.420164 10.130454 3.957485 5.991314 47 H 6.781159 10.840307 14.517084 8.505234 9.634615 48 H 7.110466 9.880895 12.394879 6.211222 8.102355 6 7 8 9 10 6 N 0.000000 7 N 5.075248 0.000000 8 N 6.943205 2.253878 0.000000 9 N 7.604908 10.649750 12.646648 0.000000 10 C 3.219256 2.972023 4.483811 10.356544 0.000000 11 C 2.491624 4.450358 5.925627 10.037114 1.560274 12 C 3.559370 2.423658 3.604913 10.388253 1.545674 13 C 4.661392 3.413870 4.376349 11.801157 1.533379 14 C 3.018144 5.374790 7.004021 10.082895 2.548136 15 C 1.296869 4.883672 6.482077 8.863833 2.551679 16 C 5.512248 4.289398 4.633361 12.901389 2.575429 17 C 5.488156 3.708497 4.706829 12.195254 2.545518 18 C 1.375774 5.972040 7.737534 6.862069 4.427309 19 C 6.842446 5.211717 5.176935 14.199030 3.864644 20 C 6.823317 4.731891 5.241005 13.549749 3.840559 21 C 6.034899 2.196816 1.321802 12.236073 3.590119 22 C 2.312932 6.458255 7.927788 7.773211 4.804133 23 C 7.385945 5.372560 5.440124 14.471862 4.330072 24 C 2.450605 6.680077 8.580339 5.392703 5.532516 25 C 6.384523 1.323087 1.352011 11.690985 4.115688 26 C 3.739419 7.861122 9.653382 4.830702 6.822480 27 C 2.824104 6.474542 8.554537 4.833492 5.585309 28 C 4.872734 8.713912 10.574413 3.508789 7.917998 29 C 4.208613 7.481750 9.577996 3.511396 6.876277 30 C 5.065917 8.549019 10.544628 2.591322 7.946829 31 C 6.460888 9.677997 11.679456 1.162226 9.263456 32 H 3.327502 4.964098 6.078907 10.930897 2.143352 33 H 2.938310 2.724913 4.166428 9.406336 2.157391 34 H 4.033142 3.299796 3.917392 11.065458 2.192925 35 H 2.781684 5.276704 7.148633 9.291617 2.821196 36 H 4.054891 5.497571 6.954002 11.043142 2.762621 37 H 3.255126 6.380667 7.965200 10.132128 3.498291 38 H 3.768592 1.929496 4.057502 9.674590 1.931998 39 H 5.257670 3.566157 4.957490 11.490981 2.703491 40 H 7.575247 6.042997 5.723362 15.039018 4.727937 41 H 7.566266 5.314555 5.836399 13.961732 4.710895 42 H 6.384224 3.225916 2.150316 12.845385 3.996790 43 H 3.356427 7.315078 8.668766 7.745569 5.823338 44 H 7.090837 2.102299 2.147998 11.852419 4.950900 45 H 4.102832 8.278014 9.914008 5.632543 7.118158 46 H 2.440293 5.727371 7.887549 5.655249 4.797843 47 H 5.840383 9.665744 11.451723 3.488294 8.899687 48 H 4.838606 7.615543 9.771289 3.493146 7.201168 11 12 13 14 15 11 C 0.000000 12 C 2.544011 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073055 0.000000 15 C 1.504125 2.897435 3.867081 2.484244 0.000000 16 C 3.160178 3.095922 1.394631 3.835537 4.483666 17 C 3.561488 3.641034 1.396141 3.619531 4.909841 18 C 3.670600 4.426047 5.897964 4.273203 2.218128 19 C 4.437573 4.399698 2.449942 4.853218 5.820331 20 C 4.735576 4.805624 2.440473 4.677080 6.161659 21 C 4.891460 2.532060 3.598407 6.105727 5.422876 22 C 3.911294 4.562965 6.182744 4.754440 2.436714 23 C 5.066979 5.086934 2.796814 5.184273 6.521188 24 C 4.933703 5.541860 7.031342 5.322294 3.580265 25 C 5.633432 3.472645 4.210865 6.556345 6.140182 26 C 6.164229 6.683939 8.327723 6.595194 4.727008 27 C 5.209020 5.782336 7.038338 5.364710 4.113999 28 C 7.353670 7.807369 9.428238 7.668043 5.973053 29 C 6.570411 7.048164 8.306562 6.634661 5.499053 30 C 7.533869 7.971836 9.424646 7.690671 6.301444 31 C 8.907996 9.292717 10.722748 8.996083 7.712097 32 H 1.094844 2.820159 2.626107 2.152985 2.108568 33 H 2.798997 1.093204 3.462405 4.139811 2.572799 34 H 2.759256 1.090128 2.832357 4.230107 3.105968 35 H 2.161734 4.170159 3.545010 1.090882 2.736350 36 H 2.170846 4.236475 2.701116 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093087 2.718688 38 H 3.217682 2.404610 2.736252 3.770823 3.740949 39 H 3.745770 3.873549 2.128160 3.619627 4.933519 40 H 5.150479 5.082989 3.426069 5.634569 6.461604 41 H 5.618418 5.715290 3.426151 5.379806 7.019850 42 H 5.078494 2.872596 3.902537 6.380361 5.604075 43 H 4.946264 5.440424 7.184147 5.796173 3.496988 44 H 6.482182 4.455503 5.010324 7.272176 6.979242 45 H 6.352379 6.866859 8.598693 6.902099 4.858297 46 H 4.551356 5.175827 6.187546 4.603089 3.701590 47 H 8.295142 8.713891 10.414646 8.643558 6.871714 48 H 7.033051 7.477012 8.553852 6.964458 6.129801 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631431 6.808188 0.000000 19 C 1.384398 2.782244 7.990191 0.000000 20 C 2.756989 1.390824 8.142453 2.423808 0.000000 21 C 3.718773 4.289147 6.805331 4.477670 4.968738 22 C 6.647587 7.285145 1.372732 7.999157 8.549679 23 C 2.367948 2.385953 8.638689 1.386738 1.385789 24 C 7.903133 7.785801 1.469627 9.254275 9.154413 25 C 4.860635 4.329579 7.236785 5.528380 5.054226 26 C 9.117119 9.144837 2.510092 10.482223 10.509838 27 C 8.096676 7.560320 2.478797 9.398656 8.932497 28 C 10.309850 10.136080 3.778534 11.667602 11.514236 29 C 9.415975 8.726885 3.758258 10.700798 10.088630 30 C 10.449947 9.954942 4.270776 11.773052 11.329247 31 C 11.794327 11.171400 5.699850 13.102931 12.535935 32 H 2.737397 3.839854 4.307185 3.962919 4.804896 33 H 4.134195 4.488567 3.601263 5.466091 5.744530 34 H 2.891743 4.130850 4.753277 4.170997 5.125715 35 H 4.567322 3.837760 4.079399 5.587892 4.992994 36 H 3.379380 2.987605 5.339378 4.159421 3.834427 37 H 4.550624 4.618771 4.296375 5.510377 5.565372 38 H 4.019971 2.912288 4.911659 5.076964 4.231231 39 H 3.349931 1.084243 6.597689 3.866395 2.150147 40 H 2.152639 3.865559 8.641967 1.083364 3.409746 41 H 3.840968 2.165672 8.912689 3.399011 1.084077 42 H 3.642318 4.776936 7.076967 4.328114 5.335277 43 H 7.565515 8.324495 2.218383 8.906211 9.575589 44 H 5.748816 4.880640 7.944471 6.311235 5.510754 45 H 9.243474 9.539263 2.743507 10.610723 10.878078 46 H 7.329185 6.596441 2.663009 8.586588 7.957596 47 H 11.243769 11.168049 4.655574 12.610178 12.544836 48 H 9.753697 8.807074 4.626348 10.983860 10.135803 21 22 23 24 25 21 C 0.000000 22 C 6.858900 0.000000 23 C 5.029449 8.838364 0.000000 24 C 7.792712 2.538749 9.790579 0.000000 25 C 2.086392 7.652489 5.590149 7.922798 0.000000 26 C 8.851462 3.030381 11.093130 1.402083 9.054738 27 C 7.932875 3.772502 9.743934 1.401797 7.706274 28 C 9.882282 4.412785 12.194785 2.423614 9.871146 29 C 9.065840 4.954895 10.976526 2.423714 8.645808 30 C 9.984428 5.218407 12.147793 2.801384 9.689627 31 C 11.207959 6.623963 13.417132 4.230479 10.762088 32 H 4.929249 4.214138 4.829349 5.685352 6.023687 33 H 3.208718 3.810408 6.127885 4.617438 3.868193 34 H 2.646814 4.573972 5.115604 6.012510 4.133024 35 H 6.381462 4.856457 5.739517 4.877830 6.504308 36 H 6.127302 5.779528 4.326219 6.384544 6.556118 37 H 6.989257 4.637764 5.936940 5.353142 7.576928 38 H 3.679766 5.651074 5.130345 5.594550 3.147515 39 H 4.684805 7.266105 3.374203 7.405883 4.285857 40 H 4.982229 8.499911 2.161475 9.969974 6.270095 41 H 5.760717 9.423301 2.143365 9.828745 5.529073 42 H 1.081261 6.923721 5.118587 8.181045 3.146171 43 H 7.594842 1.080574 9.809187 2.948015 8.457021 44 H 3.131719 8.474564 6.179277 8.489519 1.081295 45 H 9.020113 2.735099 11.339432 2.163380 9.450460 46 H 7.311661 4.032211 8.834475 2.144710 6.978030 47 H 10.745428 5.075566 13.187401 3.407526 10.794257 48 H 9.380050 5.896475 11.127650 3.407679 8.730831 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453048 1.429096 32 H 6.806683 6.132898 8.072655 7.511245 8.386434 33 H 5.708248 4.907817 6.802910 6.144491 6.995968 34 H 7.046340 6.460911 8.261848 7.767182 8.585694 35 H 6.210609 4.666842 7.148849 5.851369 7.000131 36 H 7.675823 6.348583 8.731781 7.586123 8.698034 37 H 6.506463 5.547105 7.602822 6.796232 7.734572 38 H 6.923515 5.234049 7.772239 6.307279 7.508891 39 H 8.794293 7.001030 9.677527 8.075059 9.362674 40 H 11.139095 10.223025 12.373531 11.552610 12.568872 41 H 11.209037 9.477009 12.140730 10.555266 11.848421 42 H 9.171610 8.483604 10.283677 9.673262 10.517223 43 H 2.924591 4.318398 4.259794 5.319263 5.300343 44 H 9.620305 8.122437 10.324545 8.939423 10.016446 45 H 1.085191 3.402906 2.131310 3.872301 3.388454 46 H 3.391124 1.084361 3.871947 2.149479 3.399064 47 H 2.147625 3.872468 1.084795 3.406750 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311739 3.267955 0.000000 34 H 9.946180 2.606809 1.780840 0.000000 35 H 8.241621 3.058889 4.236012 4.729365 0.000000 36 H 9.976006 2.501619 4.708850 4.530437 1.776864 37 H 9.043371 2.479590 4.850441 4.872740 1.774776 38 H 8.674173 4.031669 2.578970 3.457737 3.465977 39 H 10.510396 4.294656 4.522940 4.587785 3.518075 40 H 13.925523 4.492718 6.144090 4.650083 6.463191 41 H 12.992151 5.782406 6.599055 6.127678 5.550932 42 H 11.787557 4.886529 3.596468 2.547340 6.813416 43 H 6.635379 5.148400 4.650936 5.354866 5.913594 44 H 10.991191 6.956143 4.760830 5.185096 7.101441 45 H 4.581250 6.840242 5.913394 7.066138 6.677339 46 H 4.599561 5.560264 4.419362 5.953972 3.807275 47 H 2.671930 8.952786 7.692698 9.102612 8.169180 48 H 2.674016 8.039517 6.635933 8.292935 6.068373 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971425 4.806463 0.000000 39 H 3.124509 4.674998 2.428614 0.000000 40 H 4.971066 6.163839 6.053537 4.949664 0.000000 41 H 4.496166 6.265521 4.783755 2.503054 4.297202 42 H 6.390809 7.161697 4.508389 5.347535 4.611212 43 H 6.816816 5.600652 6.644487 8.326981 9.338630 44 H 7.239409 8.323882 3.672627 4.672838 7.087212 45 H 7.988935 6.719589 7.451157 9.300757 11.178514 46 H 5.513801 4.932274 4.323151 5.981073 9.463476 47 H 9.719165 8.517705 8.802934 10.735888 13.278238 48 H 7.830161 7.208819 6.394316 8.049132 11.893682 41 42 43 44 45 41 H 0.000000 42 H 6.216380 0.000000 43 H 10.468444 7.587729 0.000000 44 H 5.796652 4.162824 9.281027 0.000000 45 H 11.648566 9.217299 2.264993 10.098721 0.000000 46 H 8.456097 7.926641 4.785234 7.369589 4.294130 47 H 13.192785 11.099729 4.712141 11.254568 2.455968 48 H 10.498178 10.077577 6.340731 8.904440 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757832 0.0627615 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8184358700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3642 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3210 2896. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000145 -0.000001223 -0.000001066 2 9 0.000000109 -0.000001070 -0.000000411 3 9 -0.000000133 0.000000270 -0.000000170 4 8 -0.000000107 0.000000502 0.000000076 5 7 -0.000000447 -0.000000537 0.000001562 6 7 0.000000255 -0.000000046 -0.000000613 7 7 0.000000121 0.000000140 0.000001168 8 7 0.000000027 -0.000000787 0.000002065 9 7 -0.000000163 0.000001326 0.000000146 10 6 0.000000111 -0.000000199 0.000000187 11 6 0.000000048 -0.000000092 -0.000000661 12 6 0.000000012 -0.000000669 0.000000330 13 6 -0.000000093 0.000000157 -0.000000274 14 6 0.000000111 0.000000325 -0.000001251 15 6 0.000000017 -0.000000376 -0.000000416 16 6 0.000000009 -0.000000516 0.000000040 17 6 0.000000027 0.000000669 0.000000186 18 6 -0.000000083 -0.000000385 -0.000000567 19 6 0.000000081 -0.000000385 -0.000000241 20 6 -0.000000267 0.000000716 0.000000082 21 6 -0.000000030 -0.000000797 0.000001471 22 6 0.000000297 -0.000001093 -0.000000563 23 6 0.000000232 0.000000289 -0.000000192 24 6 0.000000170 -0.000000028 -0.000000402 25 6 -0.000000592 0.000000191 0.000002241 26 6 0.000000192 -0.000000312 -0.000000534 27 6 -0.000000108 0.000000646 -0.000000215 28 6 -0.000000082 -0.000000056 -0.000000306 29 6 0.000000043 0.000001016 0.000000017 30 6 -0.000000001 0.000000703 -0.000000197 31 6 -0.000000122 0.000001042 -0.000000010 32 1 0.000000207 -0.000000654 -0.000000888 33 1 0.000000030 -0.000000511 0.000000613 34 1 0.000000034 -0.000001164 0.000000330 35 1 0.000000050 0.000000855 -0.000000984 36 1 0.000000078 0.000000603 -0.000001214 37 1 0.000000136 0.000000281 -0.000001666 38 1 -0.000000105 0.000000690 0.000000734 39 1 -0.000000083 0.000001087 0.000000214 40 1 0.000000141 -0.000000843 -0.000000379 41 1 -0.000000138 0.000001253 0.000000129 42 1 -0.000000028 -0.000001261 0.000001259 43 1 0.000000228 -0.000001420 -0.000000831 44 1 -0.000000274 0.000000361 0.000002405 45 1 0.000000141 -0.000000885 -0.000000696 46 1 -0.000000100 0.000000898 -0.000000160 47 1 0.000000079 -0.000000241 -0.000000438 48 1 -0.000000174 0.000001529 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000677 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 0.000000057 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 104 DE= 5.55D-11 DEPred=-1.35D-11 R=-4.11D+00 Trust test=-4.11D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00133 0.00229 0.00288 0.00319 0.00540 Eigenvalues --- 0.00644 0.00976 0.01250 0.01486 0.01502 Eigenvalues --- 0.01807 0.01897 0.02016 0.02060 0.02075 Eigenvalues --- 0.02136 0.02143 0.02172 0.02176 0.02184 Eigenvalues --- 0.02196 0.02210 0.02213 0.02239 0.02247 Eigenvalues --- 0.02255 0.02270 0.02281 0.02308 0.02452 Eigenvalues --- 0.02470 0.02519 0.02882 0.03518 0.03917 Eigenvalues --- 0.04863 0.04927 0.05508 0.05565 0.05635 Eigenvalues --- 0.05718 0.05871 0.06106 0.06560 0.06668 Eigenvalues --- 0.07355 0.08186 0.08373 0.09236 0.12877 Eigenvalues --- 0.14158 0.15132 0.15210 0.15971 0.15982 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16051 0.16077 0.16201 0.16851 0.17506 Eigenvalues --- 0.17980 0.19053 0.20214 0.21823 0.22105 Eigenvalues --- 0.22531 0.22764 0.23231 0.23882 0.24058 Eigenvalues --- 0.24532 0.24689 0.24796 0.25005 0.25046 Eigenvalues --- 0.25122 0.25681 0.25850 0.26634 0.27335 Eigenvalues --- 0.27944 0.29192 0.29406 0.31095 0.31475 Eigenvalues --- 0.32313 0.33076 0.33955 0.34443 0.34529 Eigenvalues --- 0.34538 0.34631 0.34791 0.35090 0.35335 Eigenvalues --- 0.35404 0.35424 0.35470 0.35538 0.35568 Eigenvalues --- 0.35618 0.35670 0.35835 0.35968 0.36059 Eigenvalues --- 0.36364 0.40900 0.41849 0.42492 0.42604 Eigenvalues --- 0.43050 0.44147 0.45013 0.45718 0.46350 Eigenvalues --- 0.46734 0.46891 0.47550 0.47667 0.47737 Eigenvalues --- 0.48970 0.49747 0.49837 0.51147 0.52772 Eigenvalues --- 0.53606 0.53884 0.55907 0.57118 0.61187 Eigenvalues --- 0.63455 0.66904 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.70538479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40031 0.59969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 -0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 -0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 -0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 -0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 -0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 0.00000 -0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 -0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 -0.00000 0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 -0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 -0.00000 -0.00000 0.00000 -0.00000 2.64955 R41 2.64901 0.00000 -0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 -0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 -0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 0.00000 -0.00000 0.00000 2.04915 R47 2.64913 0.00000 -0.00000 0.00000 0.00000 2.64913 R48 2.04997 -0.00000 -0.00000 0.00000 0.00000 2.04997 R49 2.64713 -0.00000 -0.00000 -0.00000 -0.00000 2.64713 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.062530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722662 2.571857 2 9 0 -3.563213 -1.079039 1.751148 3 9 0 -7.003420 -1.085904 -1.415174 4 8 0 -0.861048 0.261827 -1.267189 5 7 0 -2.107423 2.032400 0.712564 6 7 0 1.542998 -1.031351 0.240428 7 7 0 -1.803220 2.730190 -0.401210 8 7 0 -3.486657 3.731689 0.713690 9 7 0 8.625027 0.979072 -1.666843 10 6 0 -1.548491 -0.219666 -0.143561 11 6 0 -0.888589 -1.574664 0.260125 12 6 0 -1.410703 0.799486 1.010324 13 6 0 -3.027495 -0.455812 -0.472252 14 6 0 -0.801805 -2.523280 -0.936544 15 6 0 0.472857 -1.397993 0.874653 16 6 0 -3.961874 -0.871113 0.476145 17 6 0 -3.506022 -0.266413 -1.770076 18 6 0 2.642430 -0.977841 1.065740 19 6 0 -5.299027 -1.089465 0.191709 20 6 0 -4.839470 -0.473295 -2.106984 21 6 0 -3.113897 2.640287 1.359485 22 6 0 2.393891 -1.320049 2.371693 23 6 0 -5.716080 -0.881634 -1.114398 24 6 0 3.935413 -0.568209 0.499878 25 6 0 -2.660013 3.737381 -0.356152 26 6 0 5.118495 -0.610027 1.251148 27 6 0 3.993900 -0.121269 -0.827472 28 6 0 6.324515 -0.212792 0.699315 29 6 0 5.195584 0.277587 -1.389828 30 6 0 6.370481 0.235304 -0.628203 31 6 0 7.613584 0.645416 -1.201628 32 1 0 -1.537098 -2.017814 1.022842 33 1 0 -0.349858 1.024247 1.148839 34 1 0 -1.820092 0.405590 1.940714 35 1 0 -0.139138 -2.106832 -1.696457 36 1 0 -1.790167 -2.680216 -1.376177 37 1 0 -0.406783 -3.491962 -0.619604 38 1 0 -1.040631 1.219534 -1.328212 39 1 0 -2.795522 0.044834 -2.527636 40 1 0 -5.988119 -1.410006 0.963773 41 1 0 -5.199830 -0.323428 -3.118370 42 1 0 -3.530531 2.262024 2.282771 43 1 0 3.076461 -1.352369 3.208768 44 1 0 -2.679239 4.499909 -1.122559 45 1 0 5.104001 -0.963497 2.277056 46 1 0 3.078110 -0.091545 -1.407372 47 1 0 7.235368 -0.249704 1.287332 48 1 0 5.231992 0.623888 -2.417323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609346 4.267314 6.290231 0.000000 5 N 5.067187 3.588737 6.182384 2.933906 0.000000 6 N 2.560303 5.325217 8.705472 3.118439 4.789057 7 N 5.928313 4.715977 6.529378 2.780364 1.349052 8 N 7.147296 4.921919 6.333157 4.780967 2.188577 9 N 9.349272 12.824651 15.766287 9.521544 11.043395 10 C 3.857279 2.896126 5.667769 1.402481 2.473289 11 C 2.832782 3.102000 6.358983 2.388754 3.834211 12 C 3.665176 2.951436 6.380926 2.403802 1.447121 13 C 5.008013 2.370424 4.134501 2.416696 2.905430 14 C 3.915742 4.115203 6.383977 2.805290 5.017810 15 C 1.748805 4.142443 7.825306 3.020231 4.295547 16 C 5.219490 1.351960 3.588067 3.733348 3.453299 17 C 6.246462 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244200 9.960373 4.387904 5.634483 19 C 6.523757 2.333454 2.342443 4.863129 4.494849 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947496 3.766785 6.059011 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132098 5.852646 23 C 7.483443 3.589591 1.337698 4.990209 4.985157 24 C 3.977949 7.619450 11.117261 5.178565 6.582118 25 C 7.068143 5.334264 6.576533 4.018176 2.086736 26 C 4.704933 8.708732 12.420811 6.546533 7.712742 27 C 4.969415 8.042173 11.055177 4.889850 6.651026 28 C 6.078748 9.981177 13.522841 7.464900 8.725747 29 C 6.287354 9.403333 12.274992 6.057894 7.799573 30 C 6.764200 10.298887 13.462025 7.259753 8.769383 31 C 8.189406 11.688174 14.720729 8.483562 10.004291 32 H 2.771392 2.348802 6.057479 3.301219 4.101924 33 H 3.280629 3.887446 7.436180 2.584530 2.072618 34 H 3.389962 2.297504 6.352434 3.351280 2.058501 35 H 4.375203 4.966550 6.945486 2.513159 5.177912 36 H 4.787012 3.935431 5.451729 3.087193 5.164518 37 H 3.825628 4.626631 7.066658 3.836229 5.931731 38 H 5.200446 4.596663 6.393548 0.976308 2.442041 39 H 6.453105 4.490037 4.496949 2.319051 3.863003 40 H 6.926578 2.570928 2.606772 5.836015 5.193560 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849391 3.383252 6.078188 4.871257 2.131552 43 H 2.448004 6.803281 11.093053 6.176067 6.675354 44 H 8.004600 6.337528 7.070040 4.613900 3.127819 45 H 4.437426 8.683923 12.658482 7.045914 7.964150 46 H 4.894125 7.420145 10.130451 3.957460 5.991246 47 H 6.781159 10.840307 14.517088 8.505246 9.634631 48 H 7.110465 9.880877 12.394877 6.211202 8.102291 6 7 8 9 10 6 N 0.000000 7 N 5.075240 0.000000 8 N 6.943195 2.253878 0.000000 9 N 7.604908 10.649722 12.646610 0.000000 10 C 3.219253 2.972023 4.483813 10.356536 0.000000 11 C 2.491624 4.450357 5.925628 10.037114 1.560273 12 C 3.559361 2.423658 3.604913 10.388231 1.545674 13 C 4.661391 3.413870 4.376352 11.801153 1.533380 14 C 3.018148 5.374789 7.004023 10.082905 2.548136 15 C 1.296870 4.883672 6.482076 8.863833 2.551679 16 C 5.512246 4.289396 4.633363 12.901383 2.575429 17 C 5.488156 3.708498 4.706834 12.195255 2.545518 18 C 1.375774 5.972038 7.737528 6.862069 4.427309 19 C 6.842445 5.211716 5.176937 14.199026 3.864644 20 C 6.823318 4.731891 5.241011 13.549752 3.840560 21 C 6.034889 2.196816 1.321802 12.236038 3.590121 22 C 2.312932 6.458263 7.927792 7.773210 4.804136 23 C 7.385945 5.372559 5.440127 14.471862 4.330072 24 C 2.450605 6.680067 8.580325 5.392703 5.532513 25 C 6.384514 1.323087 1.352011 11.690951 4.115689 26 C 3.739417 7.861136 9.653393 4.830702 6.822485 27 C 2.824106 6.474497 8.554484 4.833492 5.585294 28 C 4.872732 8.713918 10.574415 3.508789 7.918000 29 C 4.208614 7.481703 9.577939 3.511396 6.876263 30 C 5.065917 8.548998 10.544598 2.591322 7.946823 31 C 6.460889 9.677972 11.679421 1.162226 9.263449 32 H 3.327503 4.964099 6.078910 10.930898 2.143352 33 H 2.938299 2.724913 4.166426 9.406311 2.157392 34 H 4.033131 3.299797 3.917393 11.065436 2.192924 35 H 2.781684 5.276705 7.148638 9.291624 2.821198 36 H 4.054893 5.497566 6.954003 11.043150 2.762618 37 H 3.255136 6.380666 7.965201 10.132150 3.498290 38 H 3.768588 1.929496 4.057503 9.674577 1.931998 39 H 5.257671 3.566158 4.957496 11.490984 2.703490 40 H 7.575245 6.042995 5.723363 15.039012 4.727938 41 H 7.566268 5.314556 5.836405 13.961738 4.710895 42 H 6.384214 3.225917 2.150316 12.845350 3.996793 43 H 3.356427 7.315088 8.668771 7.745566 5.823342 44 H 7.090829 2.102299 2.147998 11.852383 4.950901 45 H 4.102828 8.278051 9.914046 5.632544 7.118169 46 H 2.440297 5.727296 7.887470 5.655249 4.797820 47 H 5.840381 9.665765 11.451742 3.488295 8.899693 48 H 4.838608 7.615472 9.771208 3.493146 7.201148 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867082 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835542 4.483665 17 C 3.561488 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426042 5.897964 4.273204 2.218127 19 C 4.437574 4.399697 2.449942 4.853224 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598410 6.105730 5.422875 22 C 3.911294 4.562969 6.182746 4.754437 2.436714 23 C 5.066979 5.086933 2.796814 5.184277 6.521188 24 C 4.933703 5.541849 7.031341 5.322297 3.580265 25 C 5.633433 3.472645 4.210866 6.556346 6.140182 26 C 6.164228 6.683946 8.327727 6.595186 4.727006 27 C 5.209022 5.782301 7.038329 5.364730 4.114000 28 C 7.353669 7.807370 9.428240 7.668039 5.973052 29 C 6.570413 7.048129 8.306554 6.634681 5.499054 30 C 7.533870 7.971818 9.424643 7.690679 6.301444 31 C 8.907997 9.292697 10.722744 8.996092 7.712097 32 H 1.094844 2.820161 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832356 4.230106 3.105964 35 H 2.161734 4.170159 3.545017 1.090882 2.736348 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718690 38 H 3.217681 2.404609 2.736253 3.770822 3.740951 39 H 3.745768 3.873549 2.128160 3.619626 4.933521 40 H 5.150480 5.082988 3.426069 5.634575 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902542 6.380366 5.604074 43 H 4.946264 5.440429 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272176 6.979242 45 H 6.352375 6.866883 8.598701 6.902079 4.858293 46 H 4.551361 5.175773 6.187532 4.603124 3.701593 47 H 8.295140 8.713901 10.414652 8.643548 6.871712 48 H 7.033055 7.476964 8.553840 6.964487 6.129802 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631429 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289151 6.805324 4.477671 4.968742 22 C 6.647586 7.285148 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903130 7.785803 1.469627 9.254272 9.154415 25 C 4.860635 4.329582 7.236781 5.528380 5.054229 26 C 9.117121 9.144843 2.510091 10.482224 10.509843 27 C 8.096667 7.560317 2.478797 9.398649 8.932496 28 C 10.309849 10.136085 3.778534 11.667602 11.514241 29 C 9.415965 8.726882 3.758258 10.700791 10.088629 30 C 10.449942 9.954943 4.270775 11.773048 11.329250 31 C 11.794321 11.171401 5.699850 13.102927 12.535938 32 H 2.737396 3.839851 4.307184 3.962918 4.804894 33 H 4.134195 4.488568 3.601257 5.466090 5.744530 34 H 2.891740 4.130849 4.753269 4.170994 5.125713 35 H 4.567331 3.837768 4.079396 5.587903 4.993005 36 H 3.379388 2.987601 5.339378 4.159429 3.834427 37 H 4.550625 4.618769 4.296381 5.510378 5.565372 38 H 4.019971 2.912290 4.911660 5.076964 4.231233 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642321 4.776941 7.076959 4.328117 5.335282 43 H 7.565514 8.324498 2.218383 8.906209 9.575591 44 H 5.748816 4.880643 7.944468 6.311235 5.510757 45 H 9.243479 9.539271 2.743506 10.610727 10.878084 46 H 7.329170 6.596433 2.663010 8.586578 7.957592 47 H 11.243772 11.168056 4.655574 12.610180 12.544843 48 H 9.753684 8.807068 4.626348 10.983851 10.135801 21 22 23 24 25 21 C 0.000000 22 C 6.858903 0.000000 23 C 5.029452 8.838364 0.000000 24 C 7.792697 2.538749 9.790580 0.000000 25 C 2.086392 7.652496 5.590151 7.922786 0.000000 26 C 8.851471 3.030382 11.093133 1.402083 9.054753 27 C 7.932826 3.772500 9.743931 1.401797 7.706224 28 C 9.882282 4.412785 12.194787 2.423614 9.871152 29 C 9.065789 4.954893 10.976523 2.423714 8.645754 30 C 9.984401 5.218406 12.147794 2.801384 9.689602 31 C 11.207928 6.623962 13.417132 4.230478 10.762057 32 H 4.929252 4.214137 4.829347 5.685352 6.023689 33 H 3.208717 3.810414 6.127884 4.617425 3.868192 34 H 2.646815 4.573973 5.115601 6.012498 4.133025 35 H 6.381465 4.856451 5.739528 4.877830 6.504311 36 H 6.127304 5.779527 4.326225 6.384546 6.556115 37 H 6.989258 4.637763 5.936941 5.353153 7.576929 38 H 3.679767 5.651082 5.130346 5.594547 3.147516 39 H 4.684810 7.266109 3.374203 7.405886 4.285862 40 H 4.982230 8.499908 2.161475 9.969971 6.270094 41 H 5.760721 9.423304 2.143365 9.828749 5.529077 42 H 1.081261 6.923723 5.118591 8.181030 3.146171 43 H 7.594846 1.080574 9.809186 2.948014 8.457029 44 H 3.131719 8.474572 6.179278 8.489508 1.081295 45 H 9.020146 2.735101 11.339436 2.163380 9.450500 46 H 7.311590 4.032209 8.834470 2.144710 6.977951 47 H 10.745442 5.075566 13.187405 3.407526 10.794279 48 H 9.379978 5.896472 11.127645 3.407679 8.730751 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806680 6.132901 8.072654 7.511248 8.386435 33 H 5.708257 4.907774 6.802911 6.144450 6.995946 34 H 7.046344 6.460877 8.261846 7.767149 8.585675 35 H 6.210596 4.666861 7.148841 5.851387 7.000136 36 H 7.675814 6.348599 8.731776 7.586139 8.698040 37 H 6.506455 5.547142 7.602821 6.796268 7.734591 38 H 6.923527 5.234023 7.772246 6.307253 7.508882 39 H 8.794300 7.001028 9.677534 8.075057 9.362677 40 H 11.139094 10.223018 12.373529 11.552602 12.568867 41 H 11.209043 9.477012 12.140737 10.555269 11.848426 42 H 9.171618 8.483558 10.283676 9.673213 10.517195 43 H 2.924593 4.318394 4.259794 5.319259 5.300341 44 H 9.620322 8.122386 10.324552 8.939367 10.016421 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149479 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311716 3.267958 0.000000 34 H 9.946159 2.606810 1.780840 0.000000 35 H 8.241628 3.058889 4.236009 4.729364 0.000000 36 H 9.976013 2.501621 4.708848 4.530437 1.776864 37 H 9.043392 2.479587 4.850441 4.872739 1.774776 38 H 8.674161 4.031669 2.578970 3.457737 3.465978 39 H 10.510398 4.294652 4.522940 4.587784 3.518082 40 H 13.925518 4.492717 6.144089 4.650081 6.463201 41 H 12.992157 5.782403 6.599055 6.127677 5.550943 42 H 11.787525 4.886534 3.596467 2.547342 6.813421 43 H 6.635376 5.148399 4.650944 5.354868 5.913588 44 H 10.991159 6.956144 4.760829 5.185097 7.101443 45 H 4.581250 6.840236 5.913424 7.066158 6.677315 46 H 4.599561 5.560269 4.419296 5.953924 3.807314 47 H 2.671930 8.952783 7.692710 9.102619 8.169166 48 H 2.674016 8.039521 6.635876 8.292891 6.068403 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971418 4.806462 0.000000 39 H 3.124500 4.674995 2.428616 0.000000 40 H 4.971076 6.163841 6.053537 4.949664 0.000000 41 H 4.496164 6.265519 4.783757 2.503055 4.297202 42 H 6.390814 7.161700 4.508391 5.347540 4.611215 43 H 6.816815 5.600650 6.644496 8.326986 9.338626 44 H 7.239404 8.323883 3.672627 4.672842 7.087211 45 H 7.988916 6.719562 7.451180 9.300766 11.178516 46 H 5.513829 4.932332 4.323103 5.981065 9.463465 47 H 9.719154 8.517695 8.802948 10.735897 13.278238 48 H 7.830186 7.208870 6.394275 8.049127 11.893672 41 42 43 44 45 41 H 0.000000 42 H 6.216386 0.000000 43 H 10.468447 7.587731 0.000000 44 H 5.796656 4.162824 9.281037 0.000000 45 H 11.648573 9.217329 2.265000 10.098763 0.000000 46 H 8.456097 7.926574 4.785230 7.369507 4.294129 47 H 13.192794 11.099742 4.712143 11.254592 2.455969 48 H 10.498180 10.077509 6.340726 8.904355 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8186417608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1671 1514. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2294 2159. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000257 -0.000001240 -0.000000858 2 9 0.000000154 -0.000001096 -0.000000279 3 9 0.000000026 0.000000302 -0.000000153 4 8 -0.000000080 0.000000543 0.000000207 5 7 -0.000000157 -0.000000525 0.000001286 6 7 0.000000091 -0.000000028 -0.000000631 7 7 -0.000000091 0.000000137 0.000001345 8 7 -0.000000137 -0.000000697 0.000002112 9 7 -0.000000150 0.000001315 0.000000131 10 6 0.000000009 -0.000000029 0.000000013 11 6 0.000000082 -0.000000184 -0.000000743 12 6 0.000000006 -0.000000661 0.000000501 13 6 0.000000027 0.000000068 -0.000000022 14 6 0.000000103 0.000000426 -0.000001189 15 6 0.000000073 -0.000000425 -0.000000611 16 6 0.000000013 -0.000000477 -0.000000240 17 6 -0.000000074 0.000000680 0.000000073 18 6 0.000000092 -0.000000401 -0.000000522 19 6 0.000000066 -0.000000407 -0.000000260 20 6 -0.000000095 0.000000762 0.000000049 21 6 -0.000000182 -0.000000739 0.000001518 22 6 0.000000157 -0.000001067 -0.000000666 23 6 -0.000000035 0.000000207 -0.000000103 24 6 0.000000083 -0.000000021 -0.000000425 25 6 -0.000000294 0.000000059 0.000002103 26 6 0.000000108 -0.000000330 -0.000000477 27 6 -0.000000040 0.000000636 -0.000000222 28 6 0.000000042 0.000000027 -0.000000372 29 6 -0.000000041 0.000000987 -0.000000058 30 6 -0.000000032 0.000000686 -0.000000152 31 6 -0.000000123 0.000001036 0.000000022 32 1 0.000000157 -0.000000618 -0.000000875 33 1 0.000000018 -0.000000586 0.000000580 34 1 0.000000062 -0.000001082 0.000000337 35 1 0.000000034 0.000000834 -0.000000992 36 1 0.000000083 0.000000581 -0.000001207 37 1 0.000000169 0.000000275 -0.000001674 38 1 -0.000000139 0.000000629 0.000000715 39 1 -0.000000117 0.000001102 0.000000198 40 1 0.000000131 -0.000000835 -0.000000383 41 1 -0.000000134 0.000001255 0.000000128 42 1 -0.000000005 -0.000001352 0.000001310 43 1 0.000000214 -0.000001432 -0.000000797 44 1 -0.000000306 0.000000387 0.000002423 45 1 0.000000154 -0.000000848 -0.000000682 46 1 -0.000000086 0.000000873 -0.000000151 47 1 0.000000065 -0.000000228 -0.000000423 48 1 -0.000000159 0.000001501 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000669 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 0.000000020 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 DE= -7.19D-11 DEPred=-2.06D-11 R= 3.48D+00 Trust test= 3.48D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00126 0.00215 0.00294 0.00326 0.00536 Eigenvalues --- 0.00639 0.00981 0.01266 0.01472 0.01503 Eigenvalues --- 0.01806 0.01896 0.02018 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02170 0.02176 0.02184 Eigenvalues --- 0.02195 0.02209 0.02213 0.02239 0.02248 Eigenvalues --- 0.02254 0.02271 0.02282 0.02308 0.02453 Eigenvalues --- 0.02470 0.02519 0.02886 0.03528 0.03920 Eigenvalues --- 0.04869 0.04929 0.05514 0.05571 0.05637 Eigenvalues --- 0.05719 0.05866 0.06115 0.06563 0.06686 Eigenvalues --- 0.07341 0.08211 0.08374 0.09237 0.12893 Eigenvalues --- 0.14189 0.15107 0.15236 0.15971 0.15984 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16055 0.16079 0.16201 0.16868 0.17508 Eigenvalues --- 0.18002 0.19065 0.20171 0.21805 0.22102 Eigenvalues --- 0.22539 0.22769 0.23247 0.23878 0.24092 Eigenvalues --- 0.24532 0.24692 0.24798 0.25010 0.25058 Eigenvalues --- 0.25121 0.25681 0.25854 0.26679 0.27395 Eigenvalues --- 0.27923 0.29223 0.29410 0.31114 0.31502 Eigenvalues --- 0.32318 0.33071 0.33999 0.34446 0.34535 Eigenvalues --- 0.34538 0.34632 0.34793 0.35147 0.35341 Eigenvalues --- 0.35404 0.35424 0.35471 0.35539 0.35578 Eigenvalues --- 0.35619 0.35671 0.35834 0.35977 0.36057 Eigenvalues --- 0.36380 0.40938 0.41850 0.42495 0.42579 Eigenvalues --- 0.43058 0.44118 0.45039 0.45721 0.46358 Eigenvalues --- 0.46743 0.46979 0.47584 0.47668 0.47753 Eigenvalues --- 0.48972 0.49807 0.49848 0.51154 0.52778 Eigenvalues --- 0.53602 0.53909 0.55896 0.57127 0.61275 Eigenvalues --- 0.63462 0.66924 1.26586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.52955477D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26315365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 -0.00000 0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 -0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 -0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61613 -0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 0.00000 0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 -0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04997 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.13586 D102 0.01416 -0.00000 0.00000 -0.00000 -0.00000 0.01416 D103 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D104 -3.12822 -0.00000 0.00000 -0.00000 -0.00000 -3.12822 D105 3.13675 0.00000 0.00000 0.00000 0.00000 3.13675 D106 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00284 D107 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D108 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D109 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D111 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13085 D112 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D114 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13668 -0.00000 0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00183 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.836042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741947 -1.722649 2.571857 2 9 0 -3.563215 -1.079048 1.751142 3 9 0 -7.003415 -1.085907 -1.415187 4 8 0 -0.861048 0.261840 -1.267182 5 7 0 -2.107433 2.032400 0.712578 6 7 0 1.543001 -1.031349 0.240426 7 7 0 -1.803229 2.730197 -0.401192 8 7 0 -3.486675 3.731681 0.713708 9 7 0 8.625036 0.979042 -1.666855 10 6 0 -1.548492 -0.219661 -0.143558 11 6 0 -0.888587 -1.574659 0.260122 12 6 0 -1.410708 0.799486 1.010333 13 6 0 -3.027494 -0.455809 -0.472253 14 6 0 -0.801801 -2.523270 -0.936550 15 6 0 0.472859 -1.397988 0.874651 16 6 0 -3.961874 -0.871117 0.476140 17 6 0 -3.506019 -0.266404 -1.770077 18 6 0 2.642432 -0.977836 1.065739 19 6 0 -5.299025 -1.089472 0.191700 20 6 0 -4.839466 -0.473287 -2.106988 21 6 0 -3.113911 2.640277 1.359498 22 6 0 2.393891 -1.320038 2.371694 23 6 0 -5.716077 -0.881635 -1.114407 24 6 0 3.935416 -0.568208 0.499876 25 6 0 -2.660027 3.737383 -0.356131 26 6 0 5.118492 -0.609995 1.251157 27 6 0 3.993910 -0.121307 -0.827486 28 6 0 6.324514 -0.212768 0.699321 29 6 0 5.195595 0.277542 -1.389845 30 6 0 6.370487 0.235289 -0.628210 31 6 0 7.613592 0.645393 -1.201637 32 1 0 -1.537095 -2.017813 1.022837 33 1 0 -0.349865 1.024250 1.148850 34 1 0 -1.820098 0.405584 1.940720 35 1 0 -0.139137 -2.106816 -1.696463 36 1 0 -1.790163 -2.680209 -1.376182 37 1 0 -0.406775 -3.491951 -0.619615 38 1 0 -1.040634 1.219547 -1.328201 39 1 0 -2.795518 0.044850 -2.527634 40 1 0 -5.988119 -1.410019 0.963760 41 1 0 -5.199824 -0.323416 -3.118375 42 1 0 -3.530547 2.262007 2.282781 43 1 0 3.076460 -1.352357 3.208769 44 1 0 -2.679255 4.499916 -1.122534 45 1 0 5.103993 -0.963433 2.277076 46 1 0 3.078124 -0.091605 -1.407394 47 1 0 7.235363 -0.249655 1.287347 48 1 0 5.232009 0.623813 -2.417350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429697 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609340 4.267314 6.290231 0.000000 5 N 5.067177 3.588736 6.182383 2.933906 0.000000 6 N 2.560303 5.325221 8.705473 3.118440 4.789065 7 N 5.928303 4.715977 6.529377 2.780365 1.349052 8 N 7.147286 4.921915 6.333151 4.780967 2.188577 9 N 9.349273 12.824660 15.766288 9.521550 11.043421 10 C 3.857274 2.896126 5.667769 1.402481 2.473289 11 C 2.832783 3.102000 6.358983 2.388754 3.834211 12 C 3.665167 2.951436 6.380926 2.403802 1.447121 13 C 5.008011 2.370424 4.134501 2.416696 2.905429 14 C 3.915747 4.115200 6.383974 2.805292 5.017810 15 C 1.748805 4.142445 7.825307 3.020229 4.295548 16 C 5.219490 1.351960 3.588066 3.733348 3.453298 17 C 6.246460 3.614229 3.609614 2.743687 3.661163 18 C 2.536726 6.244203 9.960373 4.387902 5.634488 19 C 6.523758 2.333454 2.342443 4.863129 4.494848 20 C 7.389497 4.108642 2.352991 4.132009 4.657513 21 C 5.947486 3.766782 6.059007 4.199024 1.342021 22 C 1.712040 5.994186 10.134330 5.132093 5.852642 23 C 7.483443 3.589591 1.337698 4.990209 4.985156 24 C 3.977949 7.619455 11.117262 5.178566 6.582129 25 C 7.068133 5.334263 6.576530 4.018177 2.086736 26 C 4.704933 8.708733 12.420810 6.546528 7.712737 27 C 4.969416 8.042184 11.055180 4.889861 6.651062 28 C 6.078749 9.981180 13.522840 7.464897 8.725748 29 C 6.287355 9.403345 12.274994 6.057905 7.799610 30 C 6.764200 10.298894 13.462026 7.259758 8.769403 31 C 8.189406 11.688182 14.720730 8.483567 10.004315 32 H 2.771393 2.348801 6.057480 3.301219 4.101923 33 H 3.280618 3.887446 7.436180 2.584529 2.072618 34 H 3.389954 2.297506 6.352436 3.351280 2.058500 35 H 4.375209 4.966547 6.945479 2.513159 5.177912 36 H 4.787015 3.935426 5.451726 3.087198 5.164519 37 H 3.825635 4.626630 7.066657 3.836229 5.931731 38 H 5.200439 4.596663 6.393547 0.976308 2.442041 39 H 6.453102 4.490037 4.496948 2.319052 3.863003 40 H 6.926579 2.570928 2.606773 5.836015 5.193560 41 H 8.345133 5.192463 2.595223 4.753359 5.457926 42 H 5.849381 3.383247 6.078182 4.871256 2.131551 43 H 2.448004 6.803283 11.093054 6.176061 6.675349 44 H 8.004590 6.337526 7.070037 4.613901 3.127819 45 H 4.437426 8.683920 12.658481 7.045905 7.964128 46 H 4.894126 7.420160 10.130455 3.957481 5.991300 47 H 6.781159 10.840308 14.517086 8.505240 9.634623 48 H 7.110466 9.880892 12.394881 6.211219 8.102343 6 7 8 9 10 6 N 0.000000 7 N 5.075249 0.000000 8 N 6.943205 2.253878 0.000000 9 N 7.604908 10.649749 12.646646 0.000000 10 C 3.219256 2.972023 4.483811 10.356544 0.000000 11 C 2.491624 4.450358 5.925627 10.037114 1.560273 12 C 3.559369 2.423658 3.604913 10.388250 1.545674 13 C 4.661392 3.413870 4.376348 11.801158 1.533380 14 C 3.018145 5.374790 7.004021 10.082896 2.548136 15 C 1.296869 4.883672 6.482077 8.863833 2.551679 16 C 5.512248 4.289397 4.633358 12.901389 2.575429 17 C 5.488157 3.708498 4.706830 12.195257 2.545518 18 C 1.375774 5.972042 7.737534 6.862069 4.427310 19 C 6.842447 5.211716 5.176932 14.199031 3.864644 20 C 6.823318 4.731891 5.241005 13.549753 3.840559 21 C 6.034898 2.196816 1.321802 12.236070 3.590120 22 C 2.312932 6.458258 7.927789 7.773211 4.804134 23 C 7.385946 5.372559 5.440122 14.471864 4.330072 24 C 2.450605 6.680078 8.580339 5.392703 5.532517 25 C 6.384523 1.323087 1.352011 11.690984 4.115689 26 C 3.739419 7.861129 9.653389 4.830702 6.822482 27 C 2.824105 6.474535 8.554528 4.833492 5.585306 28 C 4.872733 8.713918 10.574418 3.508789 7.918000 29 C 4.208613 7.481743 9.577987 3.511396 6.876275 30 C 5.065917 8.549019 10.544626 2.591322 7.946829 31 C 6.460888 9.677997 11.679454 1.162226 9.263456 32 H 3.327502 4.964099 6.078907 10.930897 2.143352 33 H 2.938309 2.724913 4.166427 9.406332 2.157392 34 H 4.033139 3.299797 3.917392 11.065454 2.192924 35 H 2.781683 5.276705 7.148635 9.291617 2.821197 36 H 4.054891 5.497569 6.954001 11.043142 2.762619 37 H 3.255128 6.380667 7.965200 10.132132 3.498290 38 H 3.768592 1.929497 4.057503 9.674591 1.931998 39 H 5.257672 3.566158 4.957492 11.490985 2.703491 40 H 7.575247 6.042995 5.723358 15.039018 4.727937 41 H 7.566268 5.314555 5.836399 13.961736 4.710895 42 H 6.384222 3.225917 2.150316 12.845382 3.996791 43 H 3.356427 7.315082 8.668767 7.745568 5.823339 44 H 7.090838 2.102299 2.147998 11.852419 4.950901 45 H 4.102831 8.278027 9.914021 5.632544 7.118162 46 H 2.440294 5.727356 7.887533 5.655249 4.797839 47 H 5.840383 9.665754 11.451733 3.488294 8.899690 48 H 4.838607 7.615531 9.771275 3.493146 7.201164 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898952 3.073056 0.000000 15 C 1.504125 2.897434 3.867082 2.484244 0.000000 16 C 3.160179 3.095921 1.394631 3.835539 4.483666 17 C 3.561488 3.641034 1.396141 3.619531 4.909841 18 C 3.670601 4.426046 5.897965 4.273204 2.218128 19 C 4.437574 4.399697 2.449942 4.853221 5.820331 20 C 4.735576 4.805624 2.440473 4.677081 6.161659 21 C 4.891460 2.532061 3.598406 6.105727 5.422876 22 C 3.911294 4.562966 6.182745 4.754439 2.436714 23 C 5.066979 5.086933 2.796814 5.184275 6.521188 24 C 4.933703 5.541859 7.031343 5.322294 3.580265 25 C 5.633433 3.472645 4.210864 6.556346 6.140182 26 C 6.164229 6.683942 8.327725 6.595192 4.727007 27 C 5.209021 5.782329 7.038337 5.364714 4.113999 28 C 7.353670 7.807371 9.428240 7.668042 5.973053 29 C 6.570412 7.048157 8.306562 6.634665 5.499053 30 C 7.533870 7.971833 9.424647 7.690672 6.301444 31 C 8.907997 9.292714 10.722749 8.996084 7.712097 32 H 1.094844 2.820160 2.626107 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139811 2.572799 34 H 2.759255 1.090128 2.832357 4.230107 3.105966 35 H 2.161734 4.170159 3.545013 1.090882 2.736349 36 H 2.170846 4.236474 2.701116 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718689 38 H 3.217681 2.404609 2.736252 3.770823 3.740950 39 H 3.745769 3.873550 2.128160 3.619626 4.933520 40 H 5.150480 5.082988 3.426069 5.634572 6.461603 41 H 5.618418 5.715290 3.426151 5.379807 7.019850 42 H 5.078494 2.872596 3.902537 6.380362 5.604074 43 H 4.946264 5.440425 7.184147 5.796172 3.496988 44 H 6.482182 4.455503 5.010324 7.272176 6.979243 45 H 6.352378 6.866866 8.598696 6.902093 4.858296 46 H 4.551357 5.175815 6.187544 4.603097 3.701591 47 H 8.295142 8.713895 10.414649 8.643555 6.871713 48 H 7.033052 7.477002 8.553851 6.964464 6.129801 16 17 18 19 20 16 C 0.000000 17 C 2.370437 0.000000 18 C 6.631431 6.808189 0.000000 19 C 1.384398 2.782244 7.990191 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718771 4.289147 6.805331 4.477667 4.968737 22 C 6.647586 7.285146 1.372732 7.999156 8.549680 23 C 2.367948 2.385952 8.638690 1.386738 1.385789 24 C 7.903133 7.785803 1.469627 9.254275 9.154415 25 C 4.860633 4.329579 7.236787 5.528377 5.054226 26 C 9.117120 9.144840 2.510092 10.482224 10.509841 27 C 8.096675 7.560321 2.478797 9.398656 8.932499 28 C 10.309850 10.136083 3.778534 11.667603 11.514239 29 C 9.415974 8.726886 3.758259 10.700798 10.088632 30 C 10.449947 9.954945 4.270776 11.773052 11.329250 31 C 11.794327 11.171402 5.699850 13.102932 12.535938 32 H 2.737397 3.839853 4.307185 3.962919 4.804896 33 H 4.134195 4.488567 3.601263 5.466091 5.744530 34 H 2.891742 4.130850 4.753274 4.170996 5.125714 35 H 4.567326 3.837764 4.079398 5.587897 4.992999 36 H 3.379384 2.987603 5.339377 4.159425 3.834427 37 H 4.550624 4.618770 4.296377 5.510377 5.565372 38 H 4.019971 2.912289 4.911661 5.076964 4.231232 39 H 3.349931 1.084243 6.597691 3.866395 2.150147 40 H 2.152639 3.865559 8.641967 1.083364 3.409746 41 H 3.840968 2.165672 8.912691 3.399011 1.084077 42 H 3.642316 4.776936 7.076966 4.328111 5.335277 43 H 7.565514 8.324496 2.218383 8.906210 9.575590 44 H 5.748814 4.880640 7.944473 6.311233 5.510754 45 H 9.243476 9.539267 2.743507 10.610725 10.878081 46 H 7.329182 6.596441 2.663010 8.586587 7.957597 47 H 11.243771 11.168053 4.655574 12.610179 12.544840 48 H 9.753696 8.807075 4.626348 10.983859 10.135806 21 22 23 24 25 21 C 0.000000 22 C 6.858901 0.000000 23 C 5.029447 8.838364 0.000000 24 C 7.792711 2.538749 9.790581 0.000000 25 C 2.086392 7.652491 5.590148 7.922799 0.000000 26 C 8.851467 3.030382 11.093131 1.402083 9.054747 27 C 7.932866 3.772501 9.743935 1.401797 7.706266 28 C 9.882286 4.412785 12.194787 2.423614 9.871153 29 C 9.065832 4.954894 10.976527 2.423714 8.645801 30 C 9.984426 5.218407 12.147795 2.801384 9.689627 31 C 11.207957 6.623963 13.417134 4.230479 10.762088 32 H 4.929249 4.214138 4.829348 5.685352 6.023688 33 H 3.208718 3.810410 6.127884 4.617437 3.868192 34 H 2.646814 4.573971 5.115603 6.012507 4.133024 35 H 6.381463 4.856455 5.739522 4.877828 6.504310 36 H 6.127302 5.779528 4.326222 6.384544 6.556116 37 H 6.989256 4.637765 5.936940 5.353145 7.576929 38 H 3.679766 5.651077 5.130345 5.594552 3.147516 39 H 4.684807 7.266106 3.374203 7.405886 4.285859 40 H 4.982226 8.499909 2.161475 9.969974 6.270092 41 H 5.760717 9.423302 2.143365 9.828748 5.529073 42 H 1.081261 6.923721 5.118585 8.181043 3.146171 43 H 7.594842 1.080574 9.809186 2.948015 8.457024 44 H 3.131719 8.474567 6.179275 8.489521 1.081295 45 H 9.020124 2.735100 11.339434 2.163380 9.450475 46 H 7.311646 4.032211 8.834476 2.144710 6.978015 47 H 10.745436 5.075566 13.187403 3.407526 10.794269 48 H 9.380037 5.896474 11.127651 3.407679 8.730818 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411227 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451898 2.453047 1.429095 32 H 6.806682 6.132899 8.072655 7.511246 8.386434 33 H 5.708253 4.907808 6.802913 6.144483 6.995965 34 H 7.046341 6.460903 8.261848 7.767175 8.585690 35 H 6.210604 4.666846 7.148846 5.851372 7.000131 36 H 7.675820 6.348586 8.731779 7.586125 8.698034 37 H 6.506461 5.547114 7.602821 6.796240 7.734576 38 H 6.923521 5.234045 7.772244 6.307276 7.508892 39 H 8.794296 7.001032 9.677531 8.075061 9.362678 40 H 11.139095 10.223025 12.373531 11.552609 12.568872 41 H 11.209041 9.477012 12.140734 10.555270 11.848425 42 H 9.171615 8.483595 10.283680 9.673254 10.517220 43 H 2.924592 4.318397 4.259794 5.319262 5.300343 44 H 9.620314 8.122430 10.324553 8.939416 10.016447 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871947 2.149479 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786522 0.000000 33 H 8.311736 3.267957 0.000000 34 H 9.946176 2.606809 1.780840 0.000000 35 H 8.241621 3.058889 4.236011 4.729364 0.000000 36 H 9.976006 2.501620 4.708849 4.530437 1.776864 37 H 9.043375 2.479588 4.850441 4.872739 1.774776 38 H 8.674173 4.031669 2.578970 3.457737 3.465978 39 H 10.510399 4.294654 4.522940 4.587785 3.518078 40 H 13.925523 4.492718 6.144089 4.650082 6.463196 41 H 12.992155 5.782405 6.599055 6.127678 5.550937 42 H 11.787554 4.886529 3.596468 2.547341 6.813417 43 H 6.635378 5.148400 4.650938 5.354865 5.913592 44 H 10.991191 6.956143 4.760829 5.185096 7.101443 45 H 4.581250 6.840240 5.913404 7.066143 6.677331 46 H 4.599561 5.560265 4.419346 5.953960 3.807284 47 H 2.671930 8.952785 7.692703 9.102615 8.169175 48 H 2.674016 8.039518 6.635921 8.292925 6.068379 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971422 4.806463 0.000000 39 H 3.124504 4.674997 2.428615 0.000000 40 H 4.971071 6.163840 6.053537 4.949664 0.000000 41 H 4.496165 6.265520 4.783756 2.503054 4.297202 42 H 6.390809 7.161696 4.508390 5.347536 4.611209 43 H 6.816816 5.600653 6.644490 8.326982 9.338628 44 H 7.239407 8.323883 3.672628 4.672840 7.087209 45 H 7.988930 6.719582 7.451165 9.300761 11.178514 46 H 5.513807 4.932289 4.323142 5.981073 9.463474 47 H 9.719161 8.517702 8.802940 10.735892 13.278238 48 H 7.830166 7.208831 6.394309 8.049134 11.893681 41 42 43 44 45 41 H 0.000000 42 H 6.216380 0.000000 43 H 10.468445 7.587728 0.000000 44 H 5.796653 4.162824 9.281031 0.000000 45 H 11.648569 9.217309 2.264995 10.098736 0.000000 46 H 8.456100 7.926627 4.785233 7.369573 4.294130 47 H 13.192790 11.099736 4.712142 11.254580 2.455968 48 H 10.498182 10.077564 6.340730 8.904426 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757834 0.0627615 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8184159222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3444 3148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1450 728. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000086 -0.000001253 -0.000000986 2 9 0.000000110 -0.000001067 -0.000000446 3 9 -0.000000099 0.000000278 -0.000000165 4 8 -0.000000109 0.000000594 0.000000133 5 7 -0.000000175 -0.000000550 0.000001279 6 7 0.000000109 -0.000000071 -0.000000452 7 7 -0.000000120 0.000000062 0.000001464 8 7 -0.000000124 -0.000000506 0.000001971 9 7 -0.000000052 0.000001370 0.000000094 10 6 0.000000084 -0.000000103 0.000000153 11 6 0.000000132 -0.000000136 -0.000000592 12 6 -0.000000014 -0.000000531 0.000000442 13 6 -0.000000067 0.000000101 -0.000000189 14 6 0.000000130 0.000000363 -0.000001217 15 6 0.000000113 -0.000000391 -0.000000616 16 6 0.000000093 -0.000000523 0.000000054 17 6 -0.000000069 0.000000666 0.000000094 18 6 0.000000032 -0.000000361 -0.000000683 19 6 0.000000080 -0.000000397 -0.000000216 20 6 -0.000000154 0.000000741 0.000000076 21 6 0.000000060 -0.000000944 0.000001475 22 6 0.000000300 -0.000001047 -0.000000715 23 6 0.000000138 0.000000283 -0.000000257 24 6 0.000000071 -0.000000036 -0.000000419 25 6 -0.000000400 0.000000078 0.000002144 26 6 0.000000147 -0.000000328 -0.000000550 27 6 -0.000000060 0.000000653 -0.000000189 28 6 0.000000010 0.000000009 -0.000000439 29 6 0.000000050 0.000001005 0.000000045 30 6 0.000000060 0.000000718 -0.000000194 31 6 -0.000000411 0.000000930 0.000000137 32 1 0.000000171 -0.000000622 -0.000000909 33 1 -0.000000043 -0.000000573 0.000000590 34 1 0.000000058 -0.000001127 0.000000321 35 1 0.000000036 0.000000838 -0.000000990 36 1 0.000000074 0.000000591 -0.000001216 37 1 0.000000145 0.000000292 -0.000001681 38 1 -0.000000103 0.000000610 0.000000704 39 1 -0.000000111 0.000001083 0.000000229 40 1 0.000000114 -0.000000844 -0.000000362 41 1 -0.000000131 0.000001247 0.000000154 42 1 -0.000000069 -0.000001335 0.000001379 43 1 0.000000262 -0.000001426 -0.000000756 44 1 -0.000000298 0.000000377 0.000002419 45 1 0.000000143 -0.000000882 -0.000000682 46 1 -0.000000061 0.000000894 -0.000000129 47 1 0.000000042 -0.000000248 -0.000000441 48 1 -0.000000181 0.000001520 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000046 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 106 DE= 1.14D-11 DEPred=-2.84D-12 R=-4.01D+00 Trust test=-4.01D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00134 0.00234 0.00290 0.00317 0.00538 Eigenvalues --- 0.00644 0.00977 0.01253 0.01487 0.01501 Eigenvalues --- 0.01808 0.01896 0.02016 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02170 0.02176 0.02184 Eigenvalues --- 0.02196 0.02209 0.02213 0.02238 0.02247 Eigenvalues --- 0.02253 0.02270 0.02281 0.02307 0.02453 Eigenvalues --- 0.02469 0.02519 0.02881 0.03519 0.03916 Eigenvalues --- 0.04854 0.04925 0.05505 0.05564 0.05634 Eigenvalues --- 0.05717 0.05868 0.06105 0.06559 0.06698 Eigenvalues --- 0.07358 0.08189 0.08373 0.09228 0.12857 Eigenvalues --- 0.14121 0.15119 0.15227 0.15971 0.15982 Eigenvalues --- 0.16000 0.16002 0.16002 0.16008 0.16016 Eigenvalues --- 0.16049 0.16074 0.16203 0.16850 0.17517 Eigenvalues --- 0.17982 0.19050 0.20214 0.21843 0.22105 Eigenvalues --- 0.22533 0.22760 0.23228 0.23889 0.24048 Eigenvalues --- 0.24544 0.24698 0.24805 0.25004 0.25027 Eigenvalues --- 0.25122 0.25672 0.25850 0.26635 0.27311 Eigenvalues --- 0.27960 0.29193 0.29408 0.31115 0.31537 Eigenvalues --- 0.32319 0.33085 0.33904 0.34443 0.34524 Eigenvalues --- 0.34540 0.34633 0.34795 0.35084 0.35349 Eigenvalues --- 0.35403 0.35425 0.35470 0.35537 0.35567 Eigenvalues --- 0.35612 0.35670 0.35827 0.35974 0.36061 Eigenvalues --- 0.36344 0.40846 0.41841 0.42494 0.42636 Eigenvalues --- 0.43056 0.44105 0.44993 0.45724 0.46328 Eigenvalues --- 0.46731 0.46880 0.47528 0.47669 0.47738 Eigenvalues --- 0.48986 0.49664 0.49869 0.51131 0.52720 Eigenvalues --- 0.53634 0.53912 0.55874 0.57129 0.61217 Eigenvalues --- 0.63456 0.66923 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.95281544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33540475D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 -0.00000 0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 -0.00000 0.00000 -0.00000 -0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 -0.00000 -0.00000 2.06004 R24 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R26 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 -0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 -0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04915 -0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 0.00000 0.00000 -0.00000 -0.00000 1.95741 A7 1.79221 0.00000 0.00000 -0.00000 -0.00000 1.79221 A8 1.79021 0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 -0.00000 0.00000 0.00000 0.00000 1.87352 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 -0.00000 -0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 -0.00000 0.00000 -0.00000 -0.00000 1.90674 A14 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96765 0.00000 0.00000 0.00000 0.00000 1.96766 A17 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 0.00000 0.00000 0.00000 1.94468 A22 1.89453 -0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89300 0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 -0.00000 0.00000 -0.00000 -0.00000 1.94487 A26 1.90771 -0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 -0.00000 0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 0.00000 -0.00000 -0.00000 1.92060 A31 1.93095 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 -0.00000 0.00000 -0.00000 -0.00000 1.92120 A33 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A34 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A35 1.89247 0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 0.00000 0.00000 0.00000 0.00000 1.98245 A37 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 0.00000 0.00000 -0.00000 -0.00000 2.18989 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15840 -0.00000 0.00000 -0.00000 -0.00000 2.15840 A42 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A43 2.05312 -0.00000 0.00000 -0.00000 -0.00000 2.05312 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09638 A45 2.00019 0.00000 0.00000 0.00000 0.00000 2.00020 A46 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 0.00000 -0.00000 -0.00000 2.20817 A48 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 -0.00000 0.00000 0.00000 0.00000 2.11134 A50 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06781 -0.00000 0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A53 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A54 1.92836 0.00000 0.00000 0.00000 0.00000 1.92836 A55 2.14378 0.00000 0.00000 0.00000 0.00000 2.14378 A56 2.21103 -0.00000 0.00000 -0.00000 -0.00000 2.21103 A57 1.92256 -0.00000 0.00000 -0.00000 -0.00000 1.92256 A58 2.10819 0.00000 0.00000 0.00000 0.00000 2.10819 A59 2.25243 0.00000 0.00000 -0.00000 -0.00000 2.25243 A60 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.08599 0.00000 0.00000 0.00000 0.00000 2.08599 A62 2.12767 0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 -0.00000 0.00000 -0.00000 -0.00000 2.12675 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 -0.00000 0.00000 0.00000 0.00000 2.07336 A66 2.00389 -0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 0.00000 0.00000 0.00000 0.00000 2.15671 A69 2.10936 0.00000 0.00000 -0.00000 -0.00000 2.10936 A70 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10017 A71 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A72 2.10870 -0.00000 0.00000 -0.00000 -0.00000 2.10870 A73 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A74 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A79 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A80 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A81 2.09096 0.00000 0.00000 0.00000 0.00000 2.09096 A82 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 A85 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D1 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00643 D2 3.12627 -0.00000 0.00000 -0.00000 -0.00000 3.12627 D3 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D4 3.13252 0.00000 0.00000 -0.00001 -0.00001 3.13251 D5 -2.79521 -0.00000 0.00000 0.00001 0.00001 -2.79520 D6 -0.71522 0.00000 0.00000 0.00001 0.00001 -0.71522 D7 1.40801 0.00000 0.00000 0.00001 0.00001 1.40802 D8 3.10170 -0.00000 0.00000 0.00000 0.00000 3.10170 D9 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D10 -0.99481 0.00000 0.00000 -0.00000 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0.00001 0.00001 0.01417 D103 0.00494 -0.00000 0.00000 0.00001 0.00001 0.00494 D104 -3.12822 0.00000 0.00000 0.00001 0.00001 -3.12821 D105 3.13675 -0.00000 0.00000 -0.00001 -0.00001 3.13674 D106 -0.00284 -0.00000 0.00000 -0.00001 -0.00001 -0.00285 D107 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13951 D109 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D111 3.13085 0.00000 0.00000 -0.00001 -0.00001 3.13084 D112 -0.00680 -0.00000 0.00000 -0.00001 -0.00001 -0.00680 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D114 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13968 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D119 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000435 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.135570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722673 2.571862 2 9 0 -3.563210 -1.079024 1.751157 3 9 0 -7.003425 -1.085906 -1.415155 4 8 0 -0.861049 0.261806 -1.267199 5 7 0 -2.107410 2.032403 0.712540 6 7 0 1.542994 -1.031354 0.240433 7 7 0 -1.803201 2.730181 -0.401240 8 7 0 -3.486632 3.731702 0.713651 9 7 0 8.625012 0.979118 -1.666828 10 6 0 -1.548491 -0.219674 -0.143564 11 6 0 -0.888592 -1.574670 0.260133 12 6 0 -1.410696 0.799488 1.010311 13 6 0 -3.027496 -0.455819 -0.472249 14 6 0 -0.801811 -2.523297 -0.936528 15 6 0 0.472854 -1.397999 0.874660 16 6 0 -3.961874 -0.871108 0.476154 17 6 0 -3.506026 -0.266429 -1.770074 18 6 0 2.642427 -0.977848 1.065743 19 6 0 -5.299028 -1.089458 0.191723 20 6 0 -4.839476 -0.473310 -2.106976 21 6 0 -3.113879 2.640303 1.359455 22 6 0 2.393892 -1.320060 2.371696 23 6 0 -5.716084 -0.881638 -1.114385 24 6 0 3.935408 -0.568209 0.499882 25 6 0 -2.659988 3.737379 -0.356190 26 6 0 5.118503 -0.610098 1.251127 27 6 0 3.993879 -0.121190 -0.827442 28 6 0 6.324521 -0.212852 0.699297 29 6 0 5.195561 0.277679 -1.389795 30 6 0 6.370470 0.235326 -0.628193 31 6 0 7.613571 0.645451 -1.201615 32 1 0 -1.537103 -2.017812 1.022853 33 1 0 -0.349850 1.024245 1.148824 34 1 0 -1.820087 0.405602 1.940705 35 1 0 -0.139141 -2.106858 -1.696443 36 1 0 -1.790173 -2.680232 -1.376161 37 1 0 -0.406795 -3.491978 -0.619579 38 1 0 -1.040624 1.219514 -1.328228 39 1 0 -2.795526 0.044809 -2.527638 40 1 0 -5.988120 -1.409991 0.963791 41 1 0 -5.199837 -0.323451 -3.118363 42 1 0 -3.530517 2.262051 2.282745 43 1 0 3.076463 -1.352376 3.208769 44 1 0 -2.679208 4.499900 -1.122605 45 1 0 5.104020 -0.963638 2.277012 46 1 0 3.078079 -0.091412 -1.407324 47 1 0 7.235384 -0.249820 1.287295 48 1 0 5.231957 0.624043 -2.417269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609354 4.267315 6.290230 0.000000 5 N 5.067200 3.588741 6.182387 2.933905 0.000000 6 N 2.560303 5.325212 8.705471 3.118436 4.789044 7 N 5.928324 4.715983 6.529386 2.780362 1.349053 8 N 7.147310 4.921928 6.333167 4.780966 2.188577 9 N 9.349270 12.824638 15.766284 9.521533 11.043355 10 C 3.857286 2.896126 5.667770 1.402482 2.473289 11 C 2.832782 3.101999 6.358983 2.388754 3.834210 12 C 3.665189 2.951437 6.380926 2.403803 1.447121 13 C 5.008017 2.370424 4.134501 2.416697 2.905431 14 C 3.915736 4.115204 6.383980 2.805289 5.017810 15 C 1.748805 4.142440 7.825306 3.020234 4.295545 16 C 5.219492 1.351960 3.588067 3.733348 3.453302 17 C 6.246466 3.614229 3.609614 2.743686 3.661165 18 C 2.536726 6.244195 9.960372 4.387905 5.634476 19 C 6.523758 2.333454 2.342443 4.863129 4.494852 20 C 7.389501 4.108642 2.352991 4.132009 4.657516 21 C 5.947511 3.766792 6.059015 4.199024 1.342021 22 C 1.712040 5.994183 10.134330 5.132105 5.852651 23 C 7.483444 3.589591 1.337698 4.990208 4.985160 24 C 3.977949 7.619442 11.117260 5.178562 6.582101 25 C 7.068155 5.334272 6.576544 4.018174 2.086736 26 C 4.704932 8.708735 12.420813 6.546543 7.712762 27 C 4.969413 8.042153 11.055170 4.889826 6.650957 28 C 6.078748 9.981177 13.522843 7.464906 8.725755 29 C 6.287352 9.403313 12.274985 6.057872 7.799503 30 C 6.764198 10.298876 13.462022 7.259746 8.769350 31 C 8.189404 11.688161 14.720725 8.483553 10.004254 32 H 2.771391 2.348800 6.057476 3.301219 4.101925 33 H 3.280643 3.887445 7.436181 2.584532 2.072617 34 H 3.389976 2.297503 6.352431 3.351280 2.058501 35 H 4.375196 4.966552 6.945493 2.513159 5.177912 36 H 4.787007 3.935435 5.451733 3.087188 5.164518 37 H 3.825617 4.626629 7.066658 3.836229 5.931730 38 H 5.200454 4.596665 6.393552 0.976308 2.442039 39 H 6.453109 4.490037 4.496949 2.319050 3.863002 40 H 6.926578 2.570928 2.606772 5.836015 5.193565 41 H 8.345136 5.192463 2.595223 4.753358 5.457928 42 H 5.849407 3.383258 6.078188 4.871256 2.131552 43 H 2.448006 6.803280 11.093054 6.176074 6.675360 44 H 8.004611 6.337536 7.070054 4.613898 3.127818 45 H 4.437425 8.683934 12.658486 7.045935 7.964205 46 H 4.894123 7.420115 10.130440 3.957415 5.991137 47 H 6.781159 10.840313 14.517092 8.505259 9.634661 48 H 7.110463 9.880849 12.394867 6.211168 8.102191 6 7 8 9 10 6 N 0.000000 7 N 5.075225 0.000000 8 N 6.943181 2.253878 0.000000 9 N 7.604908 10.649674 12.646553 0.000000 10 C 3.219247 2.972023 4.483813 10.356524 0.000000 11 C 2.491624 4.450356 5.925629 10.037115 1.560273 12 C 3.559350 2.423657 3.604913 10.388203 1.545673 13 C 4.661388 3.413874 4.376356 11.801144 1.533380 14 C 3.018152 5.374788 7.004025 10.082918 2.548136 15 C 1.296870 4.883669 6.482074 8.863832 2.551679 16 C 5.512242 4.289403 4.633370 12.901372 2.575429 17 C 5.488155 3.708503 4.706837 12.195250 2.545518 18 C 1.375773 5.972028 7.737518 6.862068 4.427307 19 C 6.842442 5.211723 5.176946 14.199018 3.864644 20 C 6.823317 4.731898 5.241016 13.549749 3.840560 21 C 6.034876 2.196816 1.321802 12.235991 3.590122 22 C 2.312933 6.458267 7.927797 7.773207 4.804140 23 C 7.385944 5.372566 5.440136 14.471857 4.330072 24 C 2.450605 6.680047 8.580304 5.392702 5.532508 25 C 6.384499 1.323087 1.352011 11.690894 4.115690 26 C 3.739415 7.861155 9.653417 4.830702 6.822492 27 C 2.824110 6.474419 8.554401 4.833491 5.585271 28 C 4.872730 8.713925 10.574423 3.508789 7.918003 29 C 4.208617 7.481622 9.577851 3.511395 6.876240 30 C 5.065918 8.548959 10.544556 2.591321 7.946813 31 C 6.460888 9.677928 11.679370 1.162226 9.263438 32 H 3.327503 4.964100 6.078913 10.930899 2.143352 33 H 2.938285 2.724912 4.166425 9.406279 2.157392 34 H 4.033123 3.299797 3.917394 11.065411 2.192923 35 H 2.781686 5.276703 7.148639 9.291636 2.821199 36 H 4.054896 5.497564 6.954005 11.043161 2.762617 37 H 3.255145 6.380665 7.965203 10.132174 3.498290 38 H 3.768579 1.929494 4.057501 9.674552 1.931999 39 H 5.257671 3.566160 4.957495 11.490979 2.703490 40 H 7.575242 6.043003 5.723375 15.039003 4.727938 41 H 7.566268 5.314562 5.836409 13.961737 4.710895 42 H 6.384204 3.225917 2.150315 12.845307 3.996794 43 H 3.356427 7.315091 8.668776 7.745561 5.823346 44 H 7.090813 2.102299 2.147998 11.852319 4.950901 45 H 4.102821 8.278106 9.914112 5.632545 7.118186 46 H 2.440304 5.727171 7.887343 5.655249 4.797780 47 H 5.840378 9.665794 11.451778 3.488294 8.899704 48 H 4.838613 7.615355 9.771080 3.493145 7.201116 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529517 3.898951 3.073060 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160178 3.095921 1.394631 3.835544 4.483663 17 C 3.561488 3.641034 1.396141 3.619534 4.909842 18 C 3.670600 4.426037 5.897963 4.273205 2.218127 19 C 4.437573 4.399697 2.449942 4.853227 5.820329 20 C 4.735576 4.805624 2.440473 4.677086 6.161660 21 C 4.891463 2.532061 3.598412 6.105731 5.422874 22 C 3.911295 4.562975 6.182749 4.754434 2.436714 23 C 5.066979 5.086933 2.796814 5.184280 6.521188 24 C 4.933703 5.541837 7.031337 5.322301 3.580264 25 C 5.633432 3.472645 4.210871 6.556346 6.140179 26 C 6.164224 6.683963 8.327732 6.595170 4.727004 27 C 5.209026 5.782250 7.038313 5.364761 4.114002 28 C 7.353667 7.807377 9.428243 7.668030 5.973050 29 C 6.570417 7.048079 8.306538 6.634710 5.499055 30 C 7.533870 7.971795 9.424636 7.690688 6.301444 31 C 8.907997 9.292671 10.722736 8.996103 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108568 33 H 2.798995 1.093204 3.462405 4.139808 2.572795 34 H 2.759254 1.090128 2.832353 4.230106 3.105963 35 H 2.161734 4.170158 3.545022 1.090882 2.736346 36 H 2.170846 4.236473 2.701119 1.093053 3.439710 37 H 2.163814 4.699047 4.013483 1.093086 2.718691 38 H 3.217681 2.404608 2.736256 3.770821 3.740950 39 H 3.745768 3.873548 2.128159 3.619627 4.933522 40 H 5.150479 5.082988 3.426069 5.634578 6.461600 41 H 5.618419 5.715290 3.426151 5.379811 7.019852 42 H 5.078499 2.872598 3.902542 6.380368 5.604074 43 H 4.946265 5.440435 7.184151 5.796167 3.496989 44 H 6.482181 4.455503 5.010330 7.272175 6.979239 45 H 6.352366 6.866926 8.598713 6.902044 4.858287 46 H 4.551368 5.175690 6.187504 4.603179 3.701597 47 H 8.295136 8.713924 10.414660 8.643528 6.871710 48 H 7.033061 7.476893 8.553816 6.964531 6.129805 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631426 6.808190 0.000000 19 C 1.384398 2.782244 7.990187 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718780 4.289151 6.805317 4.477677 4.968744 22 C 6.647586 7.285151 1.372732 7.999155 8.549684 23 C 2.367948 2.385952 8.638688 1.386739 1.385789 24 C 7.903125 7.785802 1.469627 9.254268 9.154414 25 C 4.860643 4.329587 7.236771 5.528390 5.054237 26 C 9.117124 9.144849 2.510091 10.482226 10.509848 27 C 8.096651 7.560306 2.478797 9.398636 8.932488 28 C 10.309851 10.136089 3.778533 11.667603 11.514244 29 C 9.415949 8.726871 3.758258 10.700779 10.088622 30 C 10.449934 9.954940 4.270775 11.773042 11.329248 31 C 11.794311 11.171396 5.699849 13.102920 12.535935 32 H 2.737394 3.839849 4.307185 3.962916 4.804892 33 H 4.134194 4.488568 3.601250 5.466090 5.744531 34 H 2.891738 4.130846 4.753265 4.170992 5.125711 35 H 4.567335 3.837775 4.079394 5.587908 4.993012 36 H 3.379392 2.987602 5.339378 4.159434 3.834429 37 H 4.550624 4.618770 4.296384 5.510378 5.565372 38 H 4.019975 2.912294 4.911656 5.076968 4.231237 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865558 8.641961 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642324 4.776939 7.076953 4.328119 5.335281 43 H 7.565514 8.324501 2.218383 8.906209 9.575594 44 H 5.748825 4.880649 7.944456 6.311247 5.510767 45 H 9.243489 9.539281 2.743504 10.610734 10.878092 46 H 7.329145 6.596413 2.663010 8.586558 7.957577 47 H 11.243778 11.168064 4.655573 12.610185 12.544850 48 H 9.753661 8.807051 4.626348 10.983833 10.135789 21 22 23 24 25 21 C 0.000000 22 C 6.858909 0.000000 23 C 5.029455 8.838365 0.000000 24 C 7.792680 2.538748 9.790577 0.000000 25 C 2.086392 7.652499 5.590160 7.922764 0.000000 26 C 8.851494 3.030383 11.093136 1.402083 9.054775 27 C 7.932754 3.772497 9.743921 1.401797 7.706139 28 C 9.882291 4.412785 12.194789 2.423614 9.871159 29 C 9.065713 4.954890 10.976514 2.423714 8.645664 30 C 9.984365 5.218404 12.147790 2.801383 9.689558 31 C 11.207885 6.623959 13.417127 4.230477 10.762006 32 H 4.929255 4.214138 4.829344 5.685352 6.023691 33 H 3.208716 3.810420 6.127885 4.617410 3.868191 34 H 2.646816 4.573979 5.115599 6.012488 4.133025 35 H 6.381466 4.856445 5.739535 4.877831 6.504310 36 H 6.127306 5.779524 4.326228 6.384549 6.556115 37 H 6.989259 4.637758 5.936941 5.353163 7.576929 38 H 3.679764 5.651086 5.130350 5.594536 3.147513 39 H 4.684808 7.266113 3.374203 7.405886 4.285863 40 H 4.982237 8.499906 2.161475 9.969966 6.270105 41 H 5.760722 9.423307 2.143365 9.828750 5.529084 42 H 1.081261 6.923730 5.118591 8.181015 3.146171 43 H 7.594852 1.080574 9.809187 2.948012 8.457033 44 H 3.131719 8.474574 6.179290 8.489484 1.081295 45 H 9.020208 2.735104 11.339442 2.163379 9.450563 46 H 7.311476 4.032205 8.834454 2.144710 6.977818 47 H 10.745476 5.075568 13.187410 3.407525 10.794313 48 H 9.379868 5.896468 11.127632 3.407679 8.730618 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806677 6.132906 8.072651 7.511252 8.386436 33 H 5.708277 4.907712 6.802920 6.144390 6.995920 34 H 7.046360 6.460832 8.261853 7.767104 8.585655 35 H 6.210577 4.666893 7.148829 5.851418 7.000144 36 H 7.675799 6.348626 8.731766 7.586165 8.698048 37 H 6.506434 5.547193 7.602810 6.796318 7.734610 38 H 6.923539 5.233975 7.772251 6.307206 7.508861 39 H 8.794306 7.001017 9.677539 8.075047 9.362675 40 H 11.139096 10.223005 12.373529 11.552589 12.568860 41 H 11.209048 9.477007 12.140741 10.555265 11.848426 42 H 9.171641 8.483491 10.283687 9.673143 10.517163 43 H 2.924596 4.318388 4.259794 5.319252 5.300336 44 H 9.620342 8.122295 10.324557 8.939269 10.016372 45 H 1.085191 3.402905 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311686 3.267958 0.000000 34 H 9.946135 2.606811 1.780840 0.000000 35 H 8.241637 3.058889 4.236006 4.729363 0.000000 36 H 9.976022 2.501622 4.708846 4.530437 1.776864 37 H 9.043414 2.479586 4.850439 4.872738 1.774776 38 H 8.674138 4.031669 2.578970 3.457736 3.465978 39 H 10.510395 4.294651 4.522941 4.587781 3.518088 40 H 13.925509 4.492715 6.144089 4.650079 6.463206 41 H 12.992156 5.782401 6.599057 6.127675 5.550951 42 H 11.787486 4.886538 3.596467 2.547344 6.813423 43 H 6.635371 5.148401 4.650949 5.354875 5.913583 44 H 10.991101 6.956146 4.760827 5.185097 7.101442 45 H 4.581251 6.840227 5.913475 7.066200 6.677277 46 H 4.599561 5.560278 4.419195 5.953852 3.807377 47 H 2.671929 8.952779 7.692737 9.102642 8.169143 48 H 2.674015 8.039528 6.635794 8.292827 6.068451 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971415 4.806462 0.000000 39 H 3.124498 4.674996 2.428620 0.000000 40 H 4.971081 6.163840 6.053541 4.949664 0.000000 41 H 4.496165 6.265521 4.783762 2.503055 4.297202 42 H 6.390817 7.161702 4.508389 5.347537 4.611219 43 H 6.816813 5.600646 6.644499 8.326989 9.338625 44 H 7.239404 8.323882 3.672624 4.672845 7.087224 45 H 7.988883 6.719510 7.451212 9.300777 11.178522 46 H 5.513877 4.932417 4.323020 5.981045 9.463446 47 H 9.719135 8.517667 8.802966 10.735906 13.278242 48 H 7.830227 7.208942 6.394206 8.049110 11.893653 41 42 43 44 45 41 H 0.000000 42 H 6.216383 0.000000 43 H 10.468450 7.587739 0.000000 44 H 5.796666 4.162823 9.281039 0.000000 45 H 11.648579 9.217393 2.265011 10.098826 0.000000 46 H 8.456087 7.926471 4.785222 7.369367 4.294129 47 H 13.192800 11.099776 4.712146 11.254625 2.455970 48 H 10.498172 10.077408 6.340718 8.904210 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757827 0.0627619 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8190561139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2267 2147. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3642 230. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000284 -0.000001295 -0.000000799 2 9 0.000000142 -0.000001104 -0.000000227 3 9 -0.000000005 0.000000298 -0.000000183 4 8 -0.000000023 0.000000495 0.000000321 5 7 -0.000000025 -0.000000385 0.000001126 6 7 -0.000000017 -0.000000028 -0.000000484 7 7 -0.000000367 0.000000157 0.000001573 8 7 -0.000000170 -0.000000681 0.000002074 9 7 -0.000000279 0.000001265 0.000000191 10 6 -0.000000075 -0.000000033 -0.000000087 11 6 0.000000126 -0.000000203 -0.000000767 12 6 0.000000041 -0.000000700 0.000000557 13 6 0.000000068 0.000000039 -0.000000017 14 6 0.000000040 0.000000487 -0.000001128 15 6 0.000000163 -0.000000395 -0.000000723 16 6 0.000000106 -0.000000417 -0.000000302 17 6 -0.000000064 0.000000687 0.000000077 18 6 0.000000220 -0.000000447 -0.000000536 19 6 -0.000000035 -0.000000435 -0.000000323 20 6 -0.000000045 0.000000794 0.000000002 21 6 -0.000000199 -0.000000858 0.000001533 22 6 0.000000090 -0.000001012 -0.000000785 23 6 0.000000005 0.000000192 0.000000039 24 6 0.000000006 -0.000000029 -0.000000409 25 6 -0.000000079 0.000000061 0.000001946 26 6 0.000000039 -0.000000325 -0.000000513 27 6 -0.000000021 0.000000618 -0.000000179 28 6 -0.000000024 -0.000000012 -0.000000278 29 6 -0.000000246 0.000000967 -0.000000158 30 6 -0.000000159 0.000000627 -0.000000054 31 6 0.000000312 0.000001190 -0.000000178 32 1 0.000000200 -0.000000610 -0.000000881 33 1 0.000000019 -0.000000615 0.000000567 34 1 0.000000047 -0.000001058 0.000000382 35 1 0.000000037 0.000000825 -0.000001012 36 1 0.000000080 0.000000559 -0.000001221 37 1 0.000000186 0.000000257 -0.000001699 38 1 -0.000000205 0.000000638 0.000000688 39 1 -0.000000147 0.000001106 0.000000169 40 1 0.000000137 -0.000000832 -0.000000365 41 1 -0.000000119 0.000001260 0.000000124 42 1 0.000000002 -0.000001361 0.000001370 43 1 0.000000206 -0.000001441 -0.000000755 44 1 -0.000000354 0.000000434 0.000002440 45 1 0.000000189 -0.000000829 -0.000000639 46 1 -0.000000058 0.000000870 -0.000000176 47 1 0.000000113 -0.000000230 -0.000000373 48 1 -0.000000142 0.000001509 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002440 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000045 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 107 DE= -6.37D-12 DEPred=-3.14D-11 R= 2.03D-01 Trust test= 2.03D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00216 0.00293 0.00325 0.00536 Eigenvalues --- 0.00644 0.00985 0.01268 0.01472 0.01504 Eigenvalues --- 0.01806 0.01897 0.02018 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02169 0.02176 0.02184 Eigenvalues --- 0.02196 0.02209 0.02212 0.02239 0.02248 Eigenvalues --- 0.02254 0.02271 0.02281 0.02308 0.02455 Eigenvalues --- 0.02468 0.02519 0.02887 0.03531 0.03923 Eigenvalues --- 0.04859 0.04930 0.05514 0.05570 0.05636 Eigenvalues --- 0.05718 0.05861 0.06113 0.06560 0.06704 Eigenvalues --- 0.07336 0.08229 0.08328 0.09240 0.12874 Eigenvalues --- 0.14217 0.15049 0.15171 0.15971 0.15985 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16055 0.16079 0.16203 0.16872 0.17522 Eigenvalues --- 0.17995 0.19056 0.20171 0.21772 0.22101 Eigenvalues --- 0.22538 0.22767 0.23221 0.23873 0.24092 Eigenvalues --- 0.24505 0.24696 0.24813 0.25012 0.25043 Eigenvalues --- 0.25126 0.25681 0.25839 0.26659 0.27333 Eigenvalues --- 0.27916 0.29220 0.29411 0.31142 0.31514 Eigenvalues --- 0.32329 0.33067 0.34013 0.34448 0.34533 Eigenvalues --- 0.34537 0.34632 0.34793 0.35164 0.35352 Eigenvalues --- 0.35406 0.35424 0.35472 0.35539 0.35572 Eigenvalues --- 0.35616 0.35672 0.35824 0.35977 0.36061 Eigenvalues --- 0.36386 0.41001 0.41866 0.42495 0.42524 Eigenvalues --- 0.43037 0.44096 0.44979 0.45724 0.46334 Eigenvalues --- 0.46733 0.46948 0.47548 0.47668 0.47751 Eigenvalues --- 0.48963 0.49754 0.49849 0.51163 0.52764 Eigenvalues --- 0.53607 0.53902 0.55888 0.57136 0.61311 Eigenvalues --- 0.63452 0.66927 1.26621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.97278599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55561 0.44439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 0.00000 2.55483 R4 2.52788 -0.00000 -0.00000 0.00000 0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 0.00000 0.00000 -0.00000 0.00000 2.53605 R10 2.45073 -0.00000 -0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 -0.00000 -0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 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2.04892 R32 2.59409 -0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 0.00000 2.77719 R34 2.62056 -0.00000 -0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 -0.00000 0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 -0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 -0.00000 0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 -0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 -0.00000 0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 -0.00000 0.00000 0.00000 2.61806 R46 2.04915 0.00000 -0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.694845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722664 2.571859 2 9 0 -3.563212 -1.079032 1.751151 3 9 0 -7.003421 -1.085905 -1.415168 4 8 0 -0.861048 0.261821 -1.267193 5 7 0 -2.107420 2.032401 0.712556 6 7 0 1.542997 -1.031352 0.240430 7 7 0 -1.803216 2.730187 -0.401220 8 7 0 -3.486652 3.731692 0.713677 9 7 0 8.625023 0.979085 -1.666839 10 6 0 -1.548491 -0.219668 -0.143562 11 6 0 -0.888589 -1.574665 0.260128 12 6 0 -1.410700 0.799487 1.010320 13 6 0 -3.027495 -0.455814 -0.472251 14 6 0 -0.801806 -2.523284 -0.936539 15 6 0 0.472856 -1.397995 0.874656 16 6 0 -3.961874 -0.871110 0.476148 17 6 0 -3.506022 -0.266419 -1.770076 18 6 0 2.642430 -0.977843 1.065741 19 6 0 -5.299027 -1.089462 0.191714 20 6 0 -4.839471 -0.473300 -2.106981 21 6 0 -3.113893 2.640291 1.359475 22 6 0 2.393892 -1.320051 2.371695 23 6 0 -5.716081 -0.881635 -1.114394 24 6 0 3.935412 -0.568209 0.499880 25 6 0 -2.660008 3.737380 -0.356164 26 6 0 5.118498 -0.610053 1.251141 27 6 0 3.993893 -0.121242 -0.827461 28 6 0 6.324518 -0.212814 0.699308 29 6 0 5.195577 0.277618 -1.389816 30 6 0 6.370478 0.235310 -0.628200 31 6 0 7.613580 0.645425 -1.201624 32 1 0 -1.537099 -2.017813 1.022846 33 1 0 -0.349856 1.024248 1.148834 34 1 0 -1.820090 0.405594 1.940711 35 1 0 -0.139139 -2.106840 -1.696452 36 1 0 -1.790168 -2.680221 -1.376171 37 1 0 -0.406787 -3.491967 -0.619596 38 1 0 -1.040630 1.219528 -1.328218 39 1 0 -2.795522 0.044825 -2.527637 40 1 0 -5.988120 -1.410000 0.963779 41 1 0 -5.199832 -0.323437 -3.118369 42 1 0 -3.530528 2.262031 2.282763 43 1 0 3.076462 -1.352369 3.208769 44 1 0 -2.679234 4.499905 -1.122574 45 1 0 5.104008 -0.963547 2.277041 46 1 0 3.078100 -0.091498 -1.407355 47 1 0 7.235375 -0.249747 1.287319 48 1 0 5.231981 0.623942 -2.417305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609348 4.267314 6.290231 0.000000 5 N 5.067190 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325216 8.705472 3.118438 4.789054 7 N 5.928316 4.715977 6.529379 2.780364 1.349053 8 N 7.147300 4.921918 6.333157 4.780967 2.188577 9 N 9.349272 12.824647 15.766287 9.521541 11.043385 10 C 3.857281 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665180 2.951435 6.380926 2.403802 1.447121 13 C 5.008014 2.370424 4.134501 2.416696 2.905430 14 C 3.915741 4.115204 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020232 4.295547 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246463 3.614229 3.609614 2.743687 3.661164 18 C 2.536726 6.244198 9.960372 4.387904 5.634482 19 C 6.523758 2.333454 2.342443 4.863129 4.494848 20 C 7.389499 4.108642 2.352991 4.132009 4.657514 21 C 5.947500 3.766784 6.059010 4.199025 1.342021 22 C 1.712040 5.994184 10.134329 5.132100 5.852647 23 C 7.483443 3.589591 1.337698 4.990208 4.985157 24 C 3.977949 7.619448 11.117261 5.178564 6.582114 25 C 7.068147 5.334264 6.576533 4.018176 2.086736 26 C 4.704933 8.708734 12.420811 6.546537 7.712751 27 C 4.969414 8.042166 11.055175 4.889842 6.651004 28 C 6.078748 9.981178 13.522842 7.464902 8.725752 29 C 6.287353 9.403327 12.274990 6.057887 7.799551 30 C 6.764199 10.298884 13.462024 7.259751 8.769374 31 C 8.189405 11.688170 14.720728 8.483560 10.004281 32 H 2.771391 2.348802 6.057478 3.301219 4.101924 33 H 3.280634 3.887445 7.436180 2.584530 2.072618 34 H 3.389965 2.297504 6.352434 3.351280 2.058501 35 H 4.375201 4.966552 6.945488 2.513159 5.177912 36 H 4.787011 3.935433 5.451731 3.087191 5.164518 37 H 3.825625 4.626631 7.066658 3.836229 5.931731 38 H 5.200449 4.596663 6.393548 0.976308 2.442041 39 H 6.453105 4.490037 4.496949 2.319051 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193560 41 H 8.345134 5.192463 2.595223 4.753359 5.457927 42 H 5.849395 3.383250 6.078187 4.871257 2.131552 43 H 2.448005 6.803281 11.093053 6.176069 6.675356 44 H 8.004604 6.337528 7.070041 4.613900 3.127819 45 H 4.437425 8.683928 12.658484 7.045922 7.964171 46 H 4.894124 7.420135 10.130448 3.957445 5.991210 47 H 6.781159 10.840310 14.517090 8.505251 9.634644 48 H 7.110464 9.880868 12.394874 6.211191 8.102259 6 7 8 9 10 6 N 0.000000 7 N 5.075237 0.000000 8 N 6.943192 2.253878 0.000000 9 N 7.604908 10.649710 12.646596 0.000000 10 C 3.219251 2.972023 4.483812 10.356533 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559358 2.423657 3.604913 10.388223 1.545674 13 C 4.661390 3.413870 4.376352 11.801151 1.533380 14 C 3.018149 5.374789 7.004023 10.082909 2.548136 15 C 1.296870 4.883671 6.482076 8.863832 2.551679 16 C 5.512245 4.289397 4.633362 12.901380 2.575429 17 C 5.488156 3.708499 4.706834 12.195254 2.545518 18 C 1.375774 5.972037 7.737526 6.862069 4.427308 19 C 6.842444 5.211716 5.176936 14.199024 3.864644 20 C 6.823318 4.731892 5.241010 13.549751 3.840560 21 C 6.034886 2.196816 1.321802 12.236026 3.590121 22 C 2.312933 6.458265 7.927794 7.773209 4.804137 23 C 7.385945 5.372559 5.440127 14.471861 4.330072 24 C 2.450605 6.680063 8.580320 5.392702 5.532512 25 C 6.384511 1.323087 1.352011 11.690937 4.115689 26 C 3.739416 7.861146 9.653405 4.830702 6.822488 27 C 2.824107 6.474473 8.554459 4.833492 5.585287 28 C 4.872732 8.713924 10.574422 3.508789 7.918001 29 C 4.208615 7.481678 9.577913 3.511396 6.876256 30 C 5.065917 8.548988 10.544588 2.591321 7.946820 31 C 6.460888 9.677961 11.679409 1.162226 9.263446 32 H 3.327503 4.964100 6.078910 10.930898 2.143352 33 H 2.938295 2.724913 4.166426 9.406302 2.157392 34 H 4.033128 3.299797 3.917393 11.065428 2.192924 35 H 2.781685 5.276705 7.148638 9.291628 2.821198 36 H 4.054894 5.497565 6.954002 11.043153 2.762617 37 H 3.255139 6.380666 7.965201 10.132157 3.498290 38 H 3.768586 1.929496 4.057503 9.674571 1.931998 39 H 5.257671 3.566159 4.957496 11.490983 2.703490 40 H 7.575244 6.042995 5.723362 15.039010 4.727938 41 H 7.566268 5.314557 5.836405 13.961738 4.710895 42 H 6.384211 3.225917 2.150316 12.845339 3.996793 43 H 3.356427 7.315089 8.668773 7.745564 5.823343 44 H 7.090826 2.102299 2.147998 11.852368 4.950901 45 H 4.102826 8.278073 9.914072 5.632544 7.118175 46 H 2.440299 5.727256 7.887429 5.655249 4.797806 47 H 5.840380 9.665779 11.451759 3.488294 8.899697 48 H 4.838610 7.615435 9.771168 3.493145 7.201137 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073058 0.000000 15 C 1.504125 2.897433 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835543 4.483665 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426041 5.897964 4.273204 2.218127 19 C 4.437574 4.399696 2.449942 4.853225 5.820330 20 C 4.735576 4.805624 2.440473 4.677083 6.161659 21 C 4.891461 2.532061 3.598409 6.105730 5.422875 22 C 3.911294 4.562971 6.182747 4.754436 2.436714 23 C 5.066979 5.086933 2.796814 5.184278 6.521188 24 C 4.933703 5.541846 7.031340 5.322298 3.580264 25 C 5.633433 3.472645 4.210866 6.556345 6.140181 26 C 6.164226 6.683953 8.327729 6.595180 4.727005 27 C 5.209024 5.782284 7.038324 5.364741 4.114000 28 C 7.353668 7.807374 9.428242 7.668035 5.973051 29 C 6.570415 7.048113 8.306549 6.634691 5.499054 30 C 7.533870 7.971812 9.424641 7.690681 6.301444 31 C 8.907997 9.292689 10.722742 8.996095 7.712097 32 H 1.094844 2.820162 2.626106 2.152985 2.108567 33 H 2.798997 1.093204 3.462405 4.139810 2.572798 34 H 2.759254 1.090128 2.832355 4.230106 3.105964 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701117 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740951 39 H 3.745768 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634577 6.461602 41 H 5.618418 5.715290 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604074 43 H 4.946264 5.440430 7.184149 5.796170 3.496988 44 H 6.482182 4.455503 5.010325 7.272175 6.979242 45 H 6.352372 6.866899 8.598705 6.902066 4.858291 46 H 4.551364 5.175745 6.187522 4.603143 3.701594 47 H 8.295138 8.713910 10.414655 8.643540 6.871711 48 H 7.033057 7.476940 8.553832 6.964502 6.129803 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631428 6.808189 0.000000 19 C 1.384398 2.782244 7.990189 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289151 6.805323 4.477670 4.968741 22 C 6.647586 7.285148 1.372732 7.999155 8.549682 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903129 7.785803 1.469627 9.254271 9.154415 25 C 4.860635 4.329582 7.236780 5.528380 5.054230 26 C 9.117122 9.144845 2.510091 10.482225 10.509845 27 C 8.096662 7.560313 2.478797 9.398645 8.932494 28 C 10.309850 10.136087 3.778534 11.667603 11.514242 29 C 9.415960 8.726878 3.758258 10.700787 10.088627 30 C 10.449940 9.954942 4.270775 11.773047 11.329249 31 C 11.794318 11.171399 5.699849 13.102925 12.535937 32 H 2.737396 3.839850 4.307184 3.962918 4.804893 33 H 4.134195 4.488568 3.601256 5.466090 5.744530 34 H 2.891740 4.130849 4.753267 4.170994 5.125713 35 H 4.567332 3.837770 4.079396 5.587905 4.993006 36 H 3.379389 2.987601 5.339378 4.159431 3.834427 37 H 4.550625 4.618769 4.296382 5.510378 5.565371 38 H 4.019972 2.912291 4.911660 5.076965 4.231234 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865559 8.641964 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642320 4.776940 7.076958 4.328115 5.335281 43 H 7.565513 8.324499 2.218383 8.906209 9.575592 44 H 5.748816 4.880643 7.944466 6.311235 5.510758 45 H 9.243483 9.539275 2.743505 10.610730 10.878087 46 H 7.329162 6.596426 2.663010 8.586571 7.957587 47 H 11.243774 11.168059 4.655573 12.610182 12.544846 48 H 9.753677 8.807062 4.626348 10.983845 10.135797 21 22 23 24 25 21 C 0.000000 22 C 6.858905 0.000000 23 C 5.029451 8.838364 0.000000 24 C 7.792693 2.538748 9.790579 0.000000 25 C 2.086392 7.652498 5.590151 7.922782 0.000000 26 C 8.851482 3.030383 11.093134 1.402083 9.054764 27 C 7.932804 3.772499 9.743928 1.401797 7.706198 28 C 9.882289 4.412785 12.194788 2.423614 9.871159 29 C 9.065766 4.954892 10.976520 2.423714 8.645727 30 C 9.984391 5.218405 12.147793 2.801384 9.689591 31 C 11.207917 6.623961 13.417131 4.230478 10.762045 32 H 4.929252 4.214137 4.829346 5.685352 6.023689 33 H 3.208717 3.810416 6.127884 4.617421 3.868192 34 H 2.646815 4.573974 5.115601 6.012495 4.133025 35 H 6.381466 4.856449 5.739530 4.877830 6.504311 36 H 6.127304 5.779526 4.326226 6.384547 6.556114 37 H 6.989258 4.637762 5.936940 5.353156 7.576929 38 H 3.679766 5.651084 5.130346 5.594545 3.147515 39 H 4.684810 7.266110 3.374203 7.405886 4.285862 40 H 4.982229 8.499907 2.161475 9.969970 6.270094 41 H 5.760721 9.423304 2.143365 9.828749 5.529078 42 H 1.081261 6.923725 5.118589 8.181026 3.146171 43 H 7.594847 1.080574 9.809186 2.948014 8.457031 44 H 3.131719 8.474574 6.179279 8.489504 1.081295 45 H 9.020170 2.735103 11.339439 2.163379 9.450526 46 H 7.311552 4.032208 8.834464 2.144710 6.977908 47 H 10.745457 5.075567 13.187407 3.407525 10.794296 48 H 9.379943 5.896471 11.127641 3.407679 8.730709 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787691 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806679 6.132902 8.072653 7.511249 8.386435 33 H 5.708266 4.907753 6.802916 6.144430 6.995939 34 H 7.046350 6.460862 8.261849 7.767134 8.585669 35 H 6.210589 4.666872 7.148836 5.851398 7.000139 36 H 7.675809 6.348608 8.731772 7.586148 8.698042 37 H 6.506447 5.547159 7.602816 6.796285 7.734596 38 H 6.923533 5.234008 7.772250 6.307238 7.508877 39 H 8.794302 7.001024 9.677535 8.075054 9.362676 40 H 11.139095 10.223014 12.373530 11.552598 12.568865 41 H 11.209045 9.477010 12.140738 10.555268 11.848426 42 H 9.171628 8.483537 10.283682 9.673191 10.517187 43 H 2.924595 4.318392 4.259794 5.319257 5.300339 44 H 9.620333 8.122359 10.324559 8.939338 10.016409 45 H 1.085191 3.402906 2.131310 3.872301 3.388455 46 H 3.391124 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311707 3.267959 0.000000 34 H 9.946151 2.606811 1.780840 0.000000 35 H 8.241630 3.058889 4.236008 4.729364 0.000000 36 H 9.976015 2.501622 4.708847 4.530437 1.776864 37 H 9.043398 2.479587 4.850441 4.872739 1.774776 38 H 8.674155 4.031669 2.578970 3.457737 3.465978 39 H 10.510397 4.294652 4.522941 4.587784 3.518083 40 H 13.925515 4.492717 6.144089 4.650081 6.463203 41 H 12.992157 5.782402 6.599056 6.127677 5.550945 42 H 11.787515 4.886534 3.596467 2.547343 6.813421 43 H 6.635374 5.148400 4.650945 5.354869 5.913587 44 H 10.991146 6.956144 4.760828 5.185097 7.101443 45 H 4.581250 6.840233 5.913443 7.066173 6.677301 46 H 4.599561 5.560272 4.419261 5.953899 3.807336 47 H 2.671930 8.952782 7.692721 9.102628 8.169157 48 H 2.674015 8.039524 6.635849 8.292869 6.068420 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971416 4.806462 0.000000 39 H 3.124498 4.674995 2.428617 0.000000 40 H 4.971079 6.163841 6.053538 4.949664 0.000000 41 H 4.496164 6.265519 4.783758 2.503055 4.297202 42 H 6.390814 7.161699 4.508391 5.347540 4.611213 43 H 6.816814 5.600650 6.644497 8.326986 9.338626 44 H 7.239403 8.323882 3.672627 4.672843 7.087212 45 H 7.988905 6.719544 7.451193 9.300770 11.178518 46 H 5.513846 4.932361 4.323076 5.981058 9.463459 47 H 9.719147 8.517684 8.802956 10.735900 13.278240 48 H 7.830200 7.208894 6.394253 8.049121 11.893666 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468448 7.587733 0.000000 44 H 5.796657 4.162824 9.281038 0.000000 45 H 11.648575 9.217353 2.265004 10.098789 0.000000 46 H 8.456093 7.926540 4.785227 7.369462 4.294129 47 H 13.192796 11.099756 4.712144 11.254609 2.455969 48 H 10.498177 10.077476 6.340723 8.904310 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484160 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757831 0.0627617 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8188113589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1636 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2402 723. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000391 -0.000001207 -0.000000860 2 9 0.000000132 -0.000001088 -0.000000346 3 9 -0.000000016 0.000000297 -0.000000174 4 8 -0.000000053 0.000000563 0.000000219 5 7 -0.000000048 -0.000000528 0.000001167 6 7 0.000000165 0.000000041 -0.000000783 7 7 -0.000000183 0.000000118 0.000001493 8 7 -0.000000144 -0.000000571 0.000002080 9 7 -0.000000172 0.000001325 0.000000146 10 6 -0.000000063 -0.000000006 -0.000000015 11 6 0.000000023 -0.000000182 -0.000000798 12 6 -0.000000025 -0.000000609 0.000000522 13 6 -0.000000031 0.000000020 0.000000038 14 6 0.000000066 0.000000405 -0.000001162 15 6 -0.000000035 -0.000000496 -0.000000503 16 6 0.000000055 -0.000000464 -0.000000260 17 6 -0.000000021 0.000000677 0.000000126 18 6 0.000000099 -0.000000456 -0.000000237 19 6 0.000000129 -0.000000400 -0.000000237 20 6 -0.000000084 0.000000775 0.000000004 21 6 -0.000000147 -0.000000827 0.000001514 22 6 0.000000085 -0.000001094 -0.000000712 23 6 -0.000000036 0.000000196 -0.000000036 24 6 0.000000038 -0.000000029 -0.000000444 25 6 -0.000000275 0.000000014 0.000002051 26 6 0.000000257 -0.000000340 -0.000000440 27 6 0.000000034 0.000000713 -0.000000356 28 6 0.000000071 0.000000070 -0.000000571 29 6 0.000000108 0.000001011 0.000000034 30 6 -0.000000019 0.000000684 -0.000000138 31 6 -0.000000288 0.000000970 0.000000093 32 1 0.000000168 -0.000000605 -0.000000875 33 1 0.000000028 -0.000000603 0.000000577 34 1 0.000000065 -0.000001083 0.000000345 35 1 0.000000062 0.000000854 -0.000001023 36 1 0.000000089 0.000000581 -0.000001204 37 1 0.000000182 0.000000264 -0.000001673 38 1 -0.000000150 0.000000616 0.000000712 39 1 -0.000000121 0.000001103 0.000000180 40 1 0.000000125 -0.000000831 -0.000000386 41 1 -0.000000143 0.000001256 0.000000107 42 1 -0.000000017 -0.000001360 0.000001347 43 1 0.000000173 -0.000001434 -0.000000855 44 1 -0.000000317 0.000000394 0.000002438 45 1 0.000000143 -0.000000872 -0.000000676 46 1 -0.000000125 0.000000886 -0.000000151 47 1 0.000000015 -0.000000256 -0.000000430 48 1 -0.000000190 0.000001507 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002438 RMS 0.000000673 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 0.000000043 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 DE= 2.32D-11 DEPred=-1.69D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00132 0.00239 0.00298 0.00319 0.00540 Eigenvalues --- 0.00651 0.00980 0.01255 0.01494 0.01503 Eigenvalues --- 0.01807 0.01897 0.02015 0.02059 0.02075 Eigenvalues --- 0.02136 0.02144 0.02169 0.02176 0.02184 Eigenvalues --- 0.02196 0.02209 0.02212 0.02238 0.02248 Eigenvalues --- 0.02253 0.02270 0.02280 0.02308 0.02454 Eigenvalues --- 0.02470 0.02519 0.02885 0.03520 0.03920 Eigenvalues --- 0.04856 0.04932 0.05505 0.05562 0.05634 Eigenvalues --- 0.05717 0.05872 0.06104 0.06557 0.06683 Eigenvalues --- 0.07351 0.08200 0.08337 0.09234 0.12846 Eigenvalues --- 0.14146 0.15112 0.15217 0.15972 0.15983 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16053 0.16073 0.16200 0.16854 0.17520 Eigenvalues --- 0.17951 0.19041 0.20241 0.21819 0.22106 Eigenvalues --- 0.22545 0.22758 0.23217 0.23883 0.24056 Eigenvalues --- 0.24506 0.24697 0.24797 0.25013 0.25019 Eigenvalues --- 0.25125 0.25678 0.25838 0.26663 0.27298 Eigenvalues --- 0.27951 0.29203 0.29409 0.31107 0.31479 Eigenvalues --- 0.32371 0.33041 0.33939 0.34444 0.34532 Eigenvalues --- 0.34536 0.34631 0.34792 0.35095 0.35352 Eigenvalues --- 0.35403 0.35424 0.35467 0.35537 0.35578 Eigenvalues --- 0.35625 0.35679 0.35844 0.35972 0.36055 Eigenvalues --- 0.36362 0.40882 0.41834 0.42488 0.42555 Eigenvalues --- 0.43052 0.44130 0.44916 0.45721 0.46331 Eigenvalues --- 0.46730 0.46917 0.47538 0.47668 0.47734 Eigenvalues --- 0.48948 0.49712 0.49830 0.51120 0.52746 Eigenvalues --- 0.53635 0.53923 0.55912 0.57124 0.61234 Eigenvalues --- 0.63494 0.66946 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.19004314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32222895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 -0.00000 -0.00000 3.30476 R2 3.23529 -0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 0.00000 0.00000 0.00000 0.00000 2.45073 R11 2.59984 0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 0.00000 0.00000 0.00000 2.50027 R13 2.49784 -0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 0.00000 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2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 -0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 -0.00000 -0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 0.00000 0.00000 0.00000 0.00000 1.56214 A2 1.87202 -0.00000 0.00000 0.00000 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D103 0.00494 -0.00000 0.00000 0.00000 0.00000 0.00494 D104 -3.12822 0.00000 0.00000 0.00001 0.00001 -3.12821 D105 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D106 -0.00285 0.00000 0.00000 -0.00000 -0.00000 -0.00285 D107 -0.00408 -0.00000 0.00000 -0.00000 -0.00000 -0.00408 D108 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13951 D109 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D110 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D111 3.13084 0.00000 0.00000 -0.00001 -0.00001 3.13084 D112 -0.00680 -0.00000 0.00000 -0.00000 -0.00000 -0.00680 D113 0.00073 0.00000 0.00000 0.00000 0.00000 0.00074 D114 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13968 D115 3.14029 -0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D117 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D118 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D119 3.13668 -0.00000 0.00000 -0.00000 -0.00000 3.13668 D120 -0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D121 0.00183 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.355173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741949 -1.722675 2.571864 2 9 0 -3.563210 -1.079017 1.751160 3 9 0 -7.003426 -1.085909 -1.415151 4 8 0 -0.861049 0.261801 -1.267202 5 7 0 -2.107407 2.032405 0.712534 6 7 0 1.542993 -1.031353 0.240436 7 7 0 -1.803198 2.730180 -0.401248 8 7 0 -3.486630 3.731703 0.713640 9 7 0 8.625009 0.979127 -1.666825 10 6 0 -1.548490 -0.219675 -0.143565 11 6 0 -0.888593 -1.574671 0.260136 12 6 0 -1.410694 0.799490 1.010308 13 6 0 -3.027496 -0.455820 -0.472248 14 6 0 -0.801812 -2.523300 -0.936523 15 6 0 0.472854 -1.397999 0.874662 16 6 0 -3.961874 -0.871105 0.476156 17 6 0 -3.506026 -0.266434 -1.770074 18 6 0 2.642427 -0.977849 1.065745 19 6 0 -5.299028 -1.089456 0.191727 20 6 0 -4.839476 -0.473315 -2.106975 21 6 0 -3.113876 2.640306 1.359447 22 6 0 2.393892 -1.320062 2.371698 23 6 0 -5.716085 -0.881640 -1.114382 24 6 0 3.935408 -0.568208 0.499884 25 6 0 -2.659986 3.737377 -0.356201 26 6 0 5.118507 -0.610121 1.251121 27 6 0 3.993874 -0.121165 -0.827432 28 6 0 6.324524 -0.212872 0.699291 29 6 0 5.195555 0.277706 -1.389785 30 6 0 6.370468 0.235331 -0.628191 31 6 0 7.613568 0.645458 -1.201613 32 1 0 -1.537104 -2.017810 1.022857 33 1 0 -0.349848 1.024246 1.148819 34 1 0 -1.820085 0.405607 1.940703 35 1 0 -0.139141 -2.106864 -1.696439 36 1 0 -1.790174 -2.680236 -1.376156 37 1 0 -0.406796 -3.491981 -0.619572 38 1 0 -1.040624 1.219509 -1.328233 39 1 0 -2.795526 0.044801 -2.527639 40 1 0 -5.988120 -1.409985 0.963796 41 1 0 -5.199838 -0.323460 -3.118362 42 1 0 -3.530514 2.262056 2.282738 43 1 0 3.076464 -1.352377 3.208771 44 1 0 -2.679206 4.499897 -1.122617 45 1 0 5.104028 -0.963683 2.276998 46 1 0 3.078071 -0.091371 -1.407308 47 1 0 7.235391 -0.249859 1.287282 48 1 0 5.231947 0.624090 -2.417253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429699 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609357 4.267315 6.290231 0.000000 5 N 5.067204 3.588740 6.182388 2.933905 0.000000 6 N 2.560304 5.325210 8.705471 3.118435 4.789041 7 N 5.928329 4.715982 6.529387 2.780362 1.349053 8 N 7.147315 4.921925 6.333166 4.780965 2.188577 9 N 9.349270 12.824634 15.766283 9.521531 11.043346 10 C 3.857288 2.896126 5.667770 1.402482 2.473289 11 C 2.832783 3.101999 6.358982 2.388755 3.834210 12 C 3.665193 2.951436 6.380927 2.403803 1.447121 13 C 5.008019 2.370424 4.134501 2.416697 2.905432 14 C 3.915734 4.115205 6.383980 2.805289 5.017810 15 C 1.748805 4.142439 7.825305 3.020235 4.295545 16 C 5.219493 1.351960 3.588066 3.733348 3.453302 17 C 6.246467 3.614229 3.609614 2.743686 3.661166 18 C 2.536726 6.244194 9.960371 4.387906 5.634475 19 C 6.523758 2.333454 2.342443 4.863129 4.494852 20 C 7.389502 4.108642 2.352991 4.132009 4.657517 21 C 5.947515 3.766789 6.059015 4.199024 1.342021 22 C 1.712040 5.994183 10.134330 5.132107 5.852654 23 C 7.483445 3.589591 1.337698 4.990208 4.985161 24 C 3.977949 7.619441 11.117259 5.178562 6.582099 25 C 7.068160 5.334270 6.576544 4.018174 2.086736 26 C 4.704933 8.708737 12.420814 6.546548 7.712772 27 C 4.969413 8.042147 11.055168 4.889820 6.650939 28 C 6.078748 9.981178 13.522844 7.464909 8.725762 29 C 6.287351 9.403307 12.274983 6.057865 7.799485 30 C 6.764198 10.298873 13.462022 7.259744 8.769344 31 C 8.189403 11.688158 14.720724 8.483550 10.004246 32 H 2.771391 2.348800 6.057474 3.301219 4.101925 33 H 3.280648 3.887445 7.436181 2.584532 2.072618 34 H 3.389979 2.297503 6.352432 3.351280 2.058501 35 H 4.375195 4.966553 6.945493 2.513159 5.177911 36 H 4.787006 3.935437 5.451734 3.087188 5.164518 37 H 3.825614 4.626631 7.066658 3.836229 5.931730 38 H 5.200458 4.596664 6.393552 0.976308 2.442039 39 H 6.453110 4.490037 4.496949 2.319050 3.863004 40 H 6.926578 2.570928 2.606772 5.836015 5.193565 41 H 8.345137 5.192463 2.595223 4.753359 5.457930 42 H 5.849411 3.383255 6.078187 4.871256 2.131552 43 H 2.448005 6.803280 11.093053 6.176076 6.675363 44 H 8.004616 6.337534 7.070055 4.613897 3.127818 45 H 4.437426 8.683940 12.658488 7.045942 7.964225 46 H 4.894122 7.420106 10.130436 3.957401 5.991105 47 H 6.781160 10.840316 14.517094 8.505264 9.634674 48 H 7.110462 9.880841 12.394864 6.211157 8.102162 6 7 8 9 10 6 N 0.000000 7 N 5.075223 0.000000 8 N 6.943179 2.253878 0.000000 9 N 7.604907 10.649665 12.646544 0.000000 10 C 3.219247 2.972023 4.483813 10.356521 0.000000 11 C 2.491624 4.450356 5.925628 10.037115 1.560273 12 C 3.559348 2.423657 3.604913 10.388197 1.545674 13 C 4.661387 3.413874 4.376355 11.801142 1.533380 14 C 3.018153 5.374788 7.004024 10.082920 2.548136 15 C 1.296870 4.883669 6.482074 8.863832 2.551679 16 C 5.512242 4.289403 4.633369 12.901370 2.575429 17 C 5.488155 3.708504 4.706837 12.195248 2.545518 18 C 1.375774 5.972029 7.737519 6.862068 4.427307 19 C 6.842441 5.211724 5.176945 14.199016 3.864644 20 C 6.823317 4.731899 5.241016 13.549748 3.840560 21 C 6.034874 2.196816 1.321802 12.235982 3.590121 22 C 2.312933 6.458270 7.927801 7.773207 4.804142 23 C 7.385943 5.372567 5.440135 14.471855 4.330072 24 C 2.450605 6.680045 8.580302 5.392701 5.532508 25 C 6.384497 1.323087 1.352011 11.690884 4.115689 26 C 3.739414 7.861166 9.653429 4.830702 6.822495 27 C 2.824110 6.474399 8.554381 4.833491 5.585264 28 C 4.872730 8.713932 10.574432 3.508788 7.918005 29 C 4.208617 7.481602 9.577829 3.511395 6.876234 30 C 5.065917 8.548953 10.544549 2.591321 7.946811 31 C 6.460888 9.677920 11.679362 1.162226 9.263435 32 H 3.327503 4.964100 6.078912 10.930899 2.143352 33 H 2.938281 2.724912 4.166426 9.406271 2.157392 34 H 4.033120 3.299797 3.917394 11.065403 2.192923 35 H 2.781687 5.276703 7.148638 9.291638 2.821199 36 H 4.054896 5.497565 6.954005 11.043163 2.762617 37 H 3.255147 6.380665 7.965202 10.132178 3.498290 38 H 3.768578 1.929494 4.057500 9.674548 1.931998 39 H 5.257671 3.566162 4.957496 11.490978 2.703490 40 H 7.575241 6.043003 5.723373 15.039001 4.727938 41 H 7.566268 5.314564 5.836410 13.961736 4.710895 42 H 6.384201 3.225917 2.150315 12.845298 3.996793 43 H 3.356427 7.315095 8.668780 7.745560 5.823347 44 H 7.090811 2.102299 2.147998 11.852310 4.950901 45 H 4.102820 8.278127 9.914138 5.632545 7.118193 46 H 2.440305 5.727136 7.887307 5.655248 4.797768 47 H 5.840377 9.665809 11.451796 3.488294 8.899708 48 H 4.838613 7.615324 9.771045 3.493144 7.201106 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529517 3.898951 3.073060 0.000000 15 C 1.504125 2.897431 3.867081 2.484244 0.000000 16 C 3.160178 3.095921 1.394631 3.835545 4.483663 17 C 3.561487 3.641034 1.396141 3.619534 4.909842 18 C 3.670600 4.426036 5.897963 4.273205 2.218127 19 C 4.437573 4.399697 2.449942 4.853227 5.820328 20 C 4.735576 4.805625 2.440473 4.677086 6.161660 21 C 4.891462 2.532061 3.598411 6.105731 5.422873 22 C 3.911295 4.562977 6.182749 4.754433 2.436715 23 C 5.066978 5.086933 2.796814 5.184280 6.521187 24 C 4.933703 5.541835 7.031337 5.322302 3.580264 25 C 5.633432 3.472645 4.210871 6.556345 6.140179 26 C 6.164223 6.683970 8.327735 6.595165 4.727004 27 C 5.209027 5.782235 7.038308 5.364769 4.114002 28 C 7.353666 7.807381 9.428245 7.668026 5.973050 29 C 6.570418 7.048065 8.306533 6.634718 5.499056 30 C 7.533870 7.971790 9.424635 7.690690 6.301444 31 C 8.907997 9.292664 10.722734 8.996105 7.712097 32 H 1.094844 2.820162 2.626104 2.152985 2.108568 33 H 2.798995 1.093204 3.462405 4.139808 2.572795 34 H 2.759254 1.090128 2.832354 4.230107 3.105962 35 H 2.161733 4.170157 3.545022 1.090882 2.736346 36 H 2.170846 4.236473 2.701119 1.093053 3.439710 37 H 2.163814 4.699046 4.013483 1.093087 2.718691 38 H 3.217681 2.404608 2.736256 3.770821 3.740951 39 H 3.745768 3.873549 2.128160 3.619626 4.933522 40 H 5.150479 5.082989 3.426069 5.634579 6.461599 41 H 5.618418 5.715291 3.426151 5.379810 7.019852 42 H 5.078498 2.872598 3.902540 6.380367 5.604073 43 H 4.946265 5.440437 7.184152 5.796166 3.496989 44 H 6.482181 4.455503 5.010330 7.272175 6.979239 45 H 6.352365 6.866941 8.598718 6.902033 4.858286 46 H 4.551370 5.175665 6.187496 4.603195 3.701598 47 H 8.295135 8.713933 10.414663 8.643521 6.871709 48 H 7.033062 7.476872 8.553809 6.964544 6.129806 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631425 6.808190 0.000000 19 C 1.384398 2.782244 7.990186 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718778 4.289151 6.805316 4.477676 4.968744 22 C 6.647586 7.285152 1.372732 7.999155 8.549684 23 C 2.367948 2.385952 8.638688 1.386739 1.385789 24 C 7.903124 7.785802 1.469627 9.254267 9.154415 25 C 4.860643 4.329587 7.236772 5.528389 5.054238 26 C 9.117126 9.144851 2.510091 10.482228 10.509850 27 C 8.096646 7.560302 2.478797 9.398633 8.932486 28 C 10.309852 10.136091 3.778534 11.667604 11.514246 29 C 9.415944 8.726867 3.758258 10.700775 10.088619 30 C 10.449932 9.954939 4.270775 11.773040 11.329247 31 C 11.794309 11.171395 5.699849 13.102918 12.535934 32 H 2.737393 3.839848 4.307185 3.962915 4.804890 33 H 4.134195 4.488569 3.601249 5.466090 5.744532 34 H 2.891738 4.130847 4.753263 4.170992 5.125712 35 H 4.567336 3.837775 4.079394 5.587909 4.993012 36 H 3.379393 2.987601 5.339378 4.159435 3.834428 37 H 4.550625 4.618770 4.296384 5.510378 5.565372 38 H 4.019974 2.912294 4.911657 5.076968 4.231238 39 H 3.349931 1.084243 6.597694 3.866395 2.150147 40 H 2.152639 3.865558 8.641960 1.083364 3.409746 41 H 3.840968 2.165672 8.912694 3.399011 1.084077 42 H 3.642322 4.776938 7.076952 4.328117 5.335280 43 H 7.565514 8.324502 2.218382 8.906208 9.575594 44 H 5.748824 4.880649 7.944457 6.311246 5.510768 45 H 9.243494 9.539285 2.743503 10.610737 10.878095 46 H 7.329137 6.596406 2.663010 8.586552 7.957573 47 H 11.243781 11.168067 4.655573 12.610187 12.544852 48 H 9.753654 8.807045 4.626348 10.983827 10.135785 21 22 23 24 25 21 C 0.000000 22 C 6.858912 0.000000 23 C 5.029455 8.838365 0.000000 24 C 7.792677 2.538748 9.790577 0.000000 25 C 2.086392 7.652503 5.590161 7.922762 0.000000 26 C 8.851505 3.030385 11.093137 1.402083 9.054787 27 C 7.932734 3.772496 9.743919 1.401797 7.706118 28 C 9.882299 4.412786 12.194791 2.423614 9.871168 29 C 9.065693 4.954889 10.976511 2.423714 8.645642 30 C 9.984358 5.218404 12.147789 2.801383 9.689551 31 C 11.207877 6.623959 13.417126 4.230477 10.761997 32 H 4.929254 4.214138 4.829343 5.685352 6.023691 33 H 3.208717 3.810423 6.127885 4.617407 3.868191 34 H 2.646816 4.573979 5.115600 6.012484 4.133025 35 H 6.381466 4.856444 5.739535 4.877832 6.504310 36 H 6.127306 5.779523 4.326228 6.384549 6.556115 37 H 6.989259 4.637756 5.936941 5.353164 7.576929 38 H 3.679764 5.651089 5.130350 5.594536 3.147513 39 H 4.684809 7.266114 3.374203 7.405886 4.285864 40 H 4.982236 8.499906 2.161475 9.969965 6.270105 41 H 5.760722 9.423307 2.143365 9.828750 5.529085 42 H 1.081261 6.923732 5.118590 8.181012 3.146171 43 H 7.594855 1.080574 9.809187 2.948012 8.457037 44 H 3.131719 8.474578 6.179291 8.489482 1.081295 45 H 9.020232 2.735107 11.339445 2.163379 9.450588 46 H 7.311443 4.032204 8.834449 2.144710 6.977781 47 H 10.745492 5.075569 13.187413 3.407525 10.794330 48 H 9.379838 5.896467 11.127627 3.407679 8.730584 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717218 3.718858 2.451897 2.453046 1.429095 32 H 6.806676 6.132907 8.072651 7.511254 8.386436 33 H 5.708286 4.907693 6.802924 6.144373 6.995913 34 H 7.046366 6.460818 8.261856 7.767091 8.585649 35 H 6.210572 4.666903 7.148825 5.851426 7.000146 36 H 7.675794 6.348633 8.731763 7.586172 8.698049 37 H 6.506425 5.547206 7.602803 6.796330 7.734613 38 H 6.923547 5.233964 7.772257 6.307195 7.508859 39 H 8.794309 7.001014 9.677541 8.075044 9.362674 40 H 11.139097 10.223001 12.373530 11.552585 12.568858 41 H 11.209050 9.477005 12.140743 10.555263 11.848426 42 H 9.171652 8.483473 10.283694 9.673125 10.517156 43 H 2.924598 4.318387 4.259796 5.319251 5.300336 44 H 9.620355 8.122274 10.324567 8.939246 10.016366 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147626 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311679 3.267958 0.000000 34 H 9.946128 2.606812 1.780840 0.000000 35 H 8.241639 3.058889 4.236005 4.729363 0.000000 36 H 9.976024 2.501622 4.708846 4.530438 1.776864 37 H 9.043418 2.479586 4.850439 4.872738 1.774776 38 H 8.674134 4.031669 2.578970 3.457736 3.465978 39 H 10.510394 4.294650 4.522941 4.587782 3.518087 40 H 13.925507 4.492714 6.144089 4.650079 6.463207 41 H 12.992156 5.782399 6.599057 6.127676 5.550951 42 H 11.787478 4.886536 3.596468 2.547344 6.813422 43 H 6.635370 5.148401 4.650952 5.354875 5.913582 44 H 10.991093 6.956145 4.760827 5.185097 7.101442 45 H 4.581251 6.840225 5.913494 7.066214 6.677266 46 H 4.599561 5.560280 4.419164 5.953830 3.807395 47 H 2.671929 8.952778 7.692747 9.102649 8.169136 48 H 2.674015 8.039530 6.635769 8.292808 6.068465 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971415 4.806462 0.000000 39 H 3.124496 4.674995 2.428620 0.000000 40 H 4.971083 6.163841 6.053540 4.949664 0.000000 41 H 4.496164 6.265520 4.783762 2.503055 4.297202 42 H 6.390817 7.161701 4.508388 5.347537 4.611217 43 H 6.816812 5.600644 6.644503 8.326991 9.338624 44 H 7.239404 8.323882 3.672624 4.672846 7.087223 45 H 7.988873 6.719493 7.451226 9.300781 11.178525 46 H 5.513891 4.932441 4.322997 5.981039 9.463440 47 H 9.719128 8.517656 8.802976 10.735909 13.278244 48 H 7.830239 7.208961 6.394188 8.049105 11.893648 41 42 43 44 45 41 H 0.000000 42 H 6.216383 0.000000 43 H 10.468451 7.587741 0.000000 44 H 5.796667 4.162823 9.281043 0.000000 45 H 11.648582 9.217415 2.265017 10.098852 0.000000 46 H 8.456084 7.926440 4.785220 7.369329 4.294129 47 H 13.192803 11.099791 4.712148 11.254644 2.455971 48 H 10.498169 10.077379 6.340716 8.904173 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757827 0.0627620 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8191384899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1636 1443. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1450 728. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 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 0.000000047 -0.000001343 -0.000000833 2 9 0.000000165 -0.000001117 -0.000000140 3 9 -0.000000005 0.000000299 -0.000000175 4 8 -0.000000042 0.000000509 0.000000320 5 7 -0.000000185 -0.000000348 0.000001296 6 7 -0.000000207 -0.000000137 -0.000000204 7 7 -0.000000287 0.000000143 0.000001487 8 7 -0.000000145 -0.000000801 0.000002184 9 7 -0.000000216 0.000001283 0.000000165 10 6 -0.000000002 -0.000000116 -0.000000032 11 6 0.000000200 -0.000000180 -0.000000644 12 6 0.000000109 -0.000000753 0.000000536 13 6 0.000000098 0.000000098 -0.000000135 14 6 0.000000090 0.000000490 -0.000001144 15 6 0.000000388 -0.000000295 -0.000000919 16 6 0.000000126 -0.000000417 -0.000000302 17 6 -0.000000116 0.000000683 0.000000053 18 6 0.000000239 -0.000000321 -0.000000960 19 6 -0.000000148 -0.000000447 -0.000000352 20 6 -0.000000050 0.000000779 0.000000055 21 6 -0.000000168 -0.000000837 0.000001486 22 6 0.000000160 -0.000001014 -0.000000761 23 6 0.000000077 0.000000227 -0.000000059 24 6 0.000000091 -0.000000028 -0.000000404 25 6 -0.000000112 0.000000126 0.000001909 26 6 -0.000000122 -0.000000311 -0.000000606 27 6 -0.000000101 0.000000554 -0.000000038 28 6 -0.000000081 -0.000000053 -0.000000164 29 6 -0.000000342 0.000000943 -0.000000174 30 6 -0.000000101 0.000000647 -0.000000089 31 6 0.000000299 0.000001192 -0.000000182 32 1 0.000000194 -0.000000611 -0.000000891 33 1 -0.000000024 -0.000000601 0.000000565 34 1 0.000000040 -0.000001050 0.000000366 35 1 0.000000001 0.000000798 -0.000000978 36 1 0.000000085 0.000000558 -0.000001225 37 1 0.000000167 0.000000285 -0.000001720 38 1 -0.000000192 0.000000632 0.000000677 39 1 -0.000000164 0.000001096 0.000000205 40 1 0.000000144 -0.000000838 -0.000000346 41 1 -0.000000110 0.000001256 0.000000163 42 1 0.000000019 -0.000001330 0.000001314 43 1 0.000000321 -0.000001441 -0.000000632 44 1 -0.000000352 0.000000448 0.000002422 45 1 0.000000189 -0.000000816 -0.000000627 46 1 0.000000003 0.000000861 -0.000000152 47 1 0.000000150 -0.000000211 -0.000000361 48 1 -0.000000129 0.000001506 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000072 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 109 DE= 2.27D-12 DEPred=-1.36D-11 R=-1.68D-01 Trust test=-1.68D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00143 0.00213 0.00297 0.00327 0.00537 Eigenvalues --- 0.00648 0.00981 0.01261 0.01468 0.01506 Eigenvalues --- 0.01806 0.01897 0.02018 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02166 0.02176 0.02184 Eigenvalues --- 0.02196 0.02208 0.02212 0.02239 0.02248 Eigenvalues --- 0.02255 0.02271 0.02281 0.02308 0.02453 Eigenvalues --- 0.02468 0.02518 0.02885 0.03536 0.03922 Eigenvalues --- 0.04856 0.04928 0.05519 0.05575 0.05636 Eigenvalues --- 0.05717 0.05855 0.06120 0.06564 0.06676 Eigenvalues --- 0.07318 0.08223 0.08330 0.09246 0.12827 Eigenvalues --- 0.14270 0.14933 0.15151 0.15971 0.15983 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16052 0.16075 0.16199 0.16862 0.17517 Eigenvalues --- 0.17944 0.19047 0.20125 0.21739 0.22098 Eigenvalues --- 0.22530 0.22761 0.23216 0.23864 0.24069 Eigenvalues --- 0.24479 0.24701 0.24793 0.25009 0.25022 Eigenvalues --- 0.25126 0.25677 0.25831 0.26650 0.27333 Eigenvalues --- 0.27900 0.29208 0.29414 0.31136 0.31493 Eigenvalues --- 0.32340 0.33070 0.33971 0.34445 0.34530 Eigenvalues --- 0.34536 0.34636 0.34796 0.35135 0.35355 Eigenvalues --- 0.35404 0.35424 0.35474 0.35538 0.35568 Eigenvalues --- 0.35617 0.35685 0.35836 0.35969 0.36072 Eigenvalues --- 0.36383 0.41021 0.41939 0.42436 0.42504 Eigenvalues --- 0.43032 0.44053 0.44954 0.45728 0.46332 Eigenvalues --- 0.46730 0.46948 0.47539 0.47670 0.47742 Eigenvalues --- 0.48950 0.49726 0.49845 0.51141 0.52798 Eigenvalues --- 0.53565 0.53927 0.55903 0.57128 0.61275 Eigenvalues --- 0.63477 0.66967 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.26217436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32874 0.67126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 0.00000 -0.00000 0.00000 3.30476 R2 3.23529 0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 R4 2.52788 -0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 0.00000 0.00000 1.84495 R7 2.54934 0.00000 -0.00000 0.00000 0.00000 2.54934 R8 2.73466 0.00000 0.00000 0.00000 0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 -0.00000 -0.00000 2.53605 R10 2.45073 -0.00000 -0.00000 0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 -0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 -0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 -0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 R15 2.19629 -0.00000 -0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 -0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 -0.00000 0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 -0.00000 -0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 0.00000 -0.00000 0.00000 2.63547 R25 2.63832 -0.00000 0.00000 -0.00000 0.00000 2.63832 R26 2.06147 -0.00000 -0.00000 0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 -0.00000 0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 -0.00000 0.00000 2.59409 R33 2.77719 -0.00000 -0.00000 0.00000 -0.00000 2.77719 R34 2.62056 -0.00000 -0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 -0.00000 -0.00000 0.00000 0.00000 2.61876 R37 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R38 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R39 2.04199 0.00000 0.00000 -0.00000 0.00000 2.04199 R40 2.64955 -0.00000 -0.00000 0.00000 0.00000 2.64955 R41 2.64901 -0.00000 -0.00000 0.00000 -0.00000 2.64901 R42 2.04335 0.00000 0.00000 0.00000 0.00000 2.04335 R43 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 0.00000 0.00000 -0.00000 0.00000 2.61806 R46 2.04915 -0.00000 -0.00000 0.00000 -0.00000 2.04915 R47 2.64913 0.00000 0.00000 -0.00000 0.00000 2.64913 R48 2.04996 0.00000 0.00000 -0.00000 0.00000 2.04996 R49 2.64713 0.00000 0.00000 -0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 -0.00000 0.00000 2.70060 A1 1.56214 -0.00000 -0.00000 0.00000 -0.00000 1.56214 A2 1.87202 -0.00000 -0.00000 -0.00000 -0.00000 1.87202 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A4 1.91007 -0.00000 -0.00000 0.00000 -0.00000 1.91007 A5 2.27549 -0.00000 -0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 0.00000 -0.00000 0.00000 1.95741 A7 1.79221 0.00000 0.00000 -0.00000 0.00000 1.79221 A8 1.79021 0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 0.00000 -0.00000 0.00000 -0.00000 1.87352 A10 1.90502 0.00000 -0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91959 -0.00000 0.00000 -0.00000 0.00000 1.91959 A13 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A14 1.92575 -0.00000 -0.00000 0.00000 0.00000 1.92575 A15 1.93926 0.00000 -0.00000 0.00000 -0.00000 1.93926 A16 1.96766 -0.00000 -0.00000 0.00000 -0.00000 1.96766 A17 1.85587 -0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 -0.00000 -0.00000 -0.00000 1.90458 A20 1.87451 0.00000 -0.00000 -0.00000 -0.00000 1.87451 A21 1.94468 0.00000 -0.00000 0.00000 -0.00000 1.94468 A22 1.89453 -0.00000 0.00000 0.00000 0.00000 1.89453 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 -0.00000 -0.00000 -0.00000 1.89300 A25 1.94487 -0.00000 0.00000 0.00000 0.00000 1.94487 A26 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A27 2.14875 0.00000 -0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 -0.00000 0.00000 0.00000 0.00000 2.10478 A29 2.02963 -0.00000 0.00000 -0.00000 0.00000 2.02963 A30 1.92060 0.00000 0.00000 -0.00000 0.00000 1.92060 A31 1.93095 0.00000 0.00000 0.00000 0.00000 1.93095 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 -0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 -0.00000 -0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 -0.00000 -0.00000 -0.00000 1.89247 A36 1.98245 0.00000 -0.00000 -0.00000 -0.00000 1.98245 A37 2.11061 -0.00000 -0.00000 0.00000 -0.00000 2.11061 A38 2.18989 -0.00000 0.00000 -0.00000 0.00000 2.18989 A39 2.08238 0.00000 0.00000 0.00000 0.00000 2.08238 A40 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A41 2.15840 -0.00000 -0.00000 0.00000 0.00000 2.15840 A42 2.13366 0.00000 -0.00000 -0.00000 -0.00000 2.13366 A43 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A44 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09637 A45 2.00020 -0.00000 -0.00000 -0.00000 -0.00000 2.00019 A46 2.07481 0.00000 0.00000 -0.00000 0.00000 2.07481 A47 2.20817 -0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.04919 -0.00000 -0.00000 -0.00000 -0.00000 2.04919 A49 2.11134 -0.00000 -0.00000 -0.00000 -0.00000 2.11134 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06781 0.00000 0.00000 -0.00000 0.00000 2.06781 A52 2.12249 -0.00000 -0.00000 -0.00000 -0.00000 2.12249 A53 2.09289 -0.00000 0.00000 0.00000 0.00000 2.09289 A54 1.92836 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 0.000186 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.939894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741948 -1.722669 2.571860 2 9 0 -3.563211 -1.079025 1.751155 3 9 0 -7.003423 -1.085905 -1.415161 4 8 0 -0.861049 0.261814 -1.267196 5 7 0 -2.107416 2.032403 0.712548 6 7 0 1.542996 -1.031352 0.240432 7 7 0 -1.803211 2.730185 -0.401230 8 7 0 -3.486645 3.731695 0.713665 9 7 0 8.625019 0.979099 -1.666833 10 6 0 -1.548490 -0.219671 -0.143564 11 6 0 -0.888590 -1.574667 0.260130 12 6 0 -1.410697 0.799488 1.010315 13 6 0 -3.027495 -0.455816 -0.472250 14 6 0 -0.801808 -2.523290 -0.936534 15 6 0 0.472856 -1.397997 0.874658 16 6 0 -3.961874 -0.871107 0.476151 17 6 0 -3.506024 -0.266424 -1.770075 18 6 0 2.642429 -0.977845 1.065742 19 6 0 -5.299027 -1.089458 0.191719 20 6 0 -4.839473 -0.473306 -2.106979 21 6 0 -3.113887 2.640295 1.359466 22 6 0 2.393892 -1.320056 2.371696 23 6 0 -5.716082 -0.881636 -1.114389 24 6 0 3.935411 -0.568209 0.499881 25 6 0 -2.660003 3.737378 -0.356177 26 6 0 5.118501 -0.610076 1.251135 27 6 0 3.993887 -0.121216 -0.827451 28 6 0 6.324520 -0.212834 0.699303 29 6 0 5.195570 0.277648 -1.389805 30 6 0 6.370475 0.235317 -0.628196 31 6 0 7.613576 0.645437 -1.201619 32 1 0 -1.537101 -2.017812 1.022849 33 1 0 -0.349852 1.024248 1.148827 34 1 0 -1.820086 0.405599 1.940708 35 1 0 -0.139139 -2.106848 -1.696448 36 1 0 -1.790170 -2.680226 -1.376167 37 1 0 -0.406790 -3.491972 -0.619589 38 1 0 -1.040629 1.219521 -1.328224 39 1 0 -2.795524 0.044816 -2.527638 40 1 0 -5.988120 -1.409992 0.963786 41 1 0 -5.199834 -0.323445 -3.118366 42 1 0 -3.530521 2.262039 2.282755 43 1 0 3.076462 -1.352373 3.208770 44 1 0 -2.679227 4.499901 -1.122589 45 1 0 5.104015 -0.963593 2.277027 46 1 0 3.078090 -0.091455 -1.407339 47 1 0 7.235380 -0.249784 1.287307 48 1 0 5.231970 0.623992 -2.417287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429698 0.000000 3 F 8.734562 4.675539 0.000000 4 O 4.609352 4.267314 6.290231 0.000000 5 N 5.067196 3.588736 6.182384 2.933906 0.000000 6 N 2.560303 5.325214 8.705472 3.118437 4.789049 7 N 5.928322 4.715977 6.529380 2.780364 1.349053 8 N 7.147305 4.921918 6.333158 4.780967 2.188577 9 N 9.349271 12.824642 15.766286 9.521538 11.043371 10 C 3.857284 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665185 2.951435 6.380926 2.403802 1.447121 13 C 5.008016 2.370424 4.134501 2.416696 2.905430 14 C 3.915738 4.115206 6.383979 2.805289 5.017810 15 C 1.748805 4.142441 7.825306 3.020233 4.295546 16 C 5.219491 1.351960 3.588067 3.733348 3.453298 17 C 6.246464 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244196 9.960372 4.387905 5.634480 19 C 6.523757 2.333454 2.342443 4.863129 4.494849 20 C 7.389500 4.108642 2.352991 4.132009 4.657515 21 C 5.947505 3.766783 6.059012 4.199025 1.342021 22 C 1.712040 5.994183 10.134329 5.132103 5.852650 23 C 7.483443 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619445 11.117260 5.178564 6.582109 25 C 7.068152 5.334264 6.576535 4.018176 2.086736 26 C 4.704933 8.708734 12.420812 6.546541 7.712758 27 C 4.969414 8.042160 11.055173 4.889835 6.650982 28 C 6.078748 9.981177 13.522843 7.464905 8.725755 29 C 6.287353 9.403320 12.274988 6.057880 7.799529 30 C 6.764199 10.298879 13.462024 7.259749 8.769364 31 C 8.189404 11.688165 14.720727 8.483557 10.004269 32 H 2.771391 2.348802 6.057476 3.301219 4.101924 33 H 3.280640 3.887445 7.436181 2.584530 2.072618 34 H 3.389970 2.297503 6.352434 3.351280 2.058501 35 H 4.375199 4.966553 6.945490 2.513159 5.177912 36 H 4.787009 3.935436 5.451732 3.087190 5.164518 37 H 3.825621 4.626633 7.066658 3.836229 5.931731 38 H 5.200453 4.596663 6.393549 0.976308 2.442041 39 H 6.453107 4.490037 4.496949 2.319051 3.863005 40 H 6.926578 2.570928 2.606772 5.836015 5.193560 41 H 8.345135 5.192463 2.595223 4.753359 5.457928 42 H 5.849399 3.383250 6.078188 4.871257 2.131552 43 H 2.448005 6.803280 11.093053 6.176072 6.675359 44 H 8.004610 6.337527 7.070043 4.613900 3.127819 45 H 4.437426 8.683931 12.658485 7.045929 7.964189 46 H 4.894123 7.420125 10.130444 3.957430 5.991174 47 H 6.781159 10.840312 14.517091 8.505256 9.634654 48 H 7.110463 9.880859 12.394871 6.211180 8.102226 6 7 8 9 10 6 N 0.000000 7 N 5.075233 0.000000 8 N 6.943188 2.253878 0.000000 9 N 7.604907 10.649696 12.646579 0.000000 10 C 3.219250 2.972023 4.483812 10.356529 0.000000 11 C 2.491624 4.450357 5.925628 10.037114 1.560273 12 C 3.559354 2.423658 3.604913 10.388213 1.545674 13 C 4.661389 3.413871 4.376352 11.801147 1.533380 14 C 3.018151 5.374788 7.004023 10.082913 2.548136 15 C 1.296870 4.883672 6.482075 8.863832 2.551679 16 C 5.512244 4.289397 4.633362 12.901376 2.575429 17 C 5.488156 3.708500 4.706835 12.195252 2.545518 18 C 1.375774 5.972036 7.737524 6.862068 4.427308 19 C 6.842443 5.211717 5.176937 14.199021 3.864644 20 C 6.823318 4.731893 5.241012 13.549751 3.840560 21 C 6.034881 2.196816 1.321802 12.236011 3.590121 22 C 2.312933 6.458269 7.927797 7.773209 4.804139 23 C 7.385944 5.372560 5.440128 14.471859 4.330072 24 C 2.450605 6.680058 8.580314 5.392702 5.532511 25 C 6.384507 1.323087 1.352011 11.690921 4.115689 26 C 3.739416 7.861154 9.653413 4.830702 6.822490 27 C 2.824108 6.474449 8.554433 4.833491 5.585279 28 C 4.872731 8.713928 10.574426 3.508789 7.918003 29 C 4.208616 7.481654 9.577885 3.511396 6.876248 30 C 5.065917 8.548978 10.544575 2.591321 7.946817 31 C 6.460888 9.677948 11.679393 1.162226 9.263442 32 H 3.327503 4.964100 6.078910 10.930898 2.143352 33 H 2.938290 2.724913 4.166426 9.406290 2.157392 34 H 4.033124 3.299797 3.917393 11.065418 2.192924 35 H 2.781686 5.276704 7.148638 9.291631 2.821198 36 H 4.054895 5.497564 6.954003 11.043156 2.762617 37 H 3.255142 6.380666 7.965201 10.132164 3.498290 38 H 3.768584 1.929496 4.057502 9.674564 1.931998 39 H 5.257671 3.566161 4.957497 11.490982 2.703490 40 H 7.575243 6.042995 5.723363 15.039007 4.727938 41 H 7.566268 5.314559 5.836407 13.961738 4.710895 42 H 6.384206 3.225917 2.150315 12.845323 3.996793 43 H 3.356427 7.315093 8.668776 7.745563 5.823344 44 H 7.090822 2.102299 2.147998 11.852351 4.950901 45 H 4.102824 8.278093 9.914094 5.632544 7.118181 46 H 2.440301 5.727217 7.887388 5.655249 4.797793 47 H 5.840379 9.665790 11.451771 3.488294 8.899701 48 H 4.838611 7.615399 9.771127 3.493145 7.201126 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835545 4.483664 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426038 5.897963 4.273205 2.218127 19 C 4.437574 4.399696 2.449942 4.853227 5.820329 20 C 4.735576 4.805625 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598410 6.105730 5.422874 22 C 3.911295 4.562972 6.182748 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184279 6.521188 24 C 4.933703 5.541841 7.031339 5.322300 3.580265 25 C 5.633433 3.472645 4.210867 6.556345 6.140181 26 C 6.164225 6.683958 8.327731 6.595176 4.727005 27 C 5.209025 5.782267 7.038318 5.364750 4.114001 28 C 7.353668 7.807375 9.428243 7.668033 5.973051 29 C 6.570416 7.048096 8.306544 6.634700 5.499055 30 C 7.533870 7.971803 9.424639 7.690685 6.301444 31 C 8.907997 9.292680 10.722739 8.996099 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832355 4.230106 3.105962 35 H 2.161734 4.170158 3.545020 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736253 3.770821 3.740952 39 H 3.745767 3.873550 2.128160 3.619624 4.933521 40 H 5.150480 5.082988 3.426069 5.634578 6.461601 41 H 5.618417 5.715291 3.426151 5.379809 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604072 43 H 4.946265 5.440433 7.184150 5.796168 3.496988 44 H 6.482182 4.455503 5.010326 7.272175 6.979242 45 H 6.352370 6.866912 8.598710 6.902055 4.858290 46 H 4.551366 5.175717 6.187513 4.603161 3.701595 47 H 8.295137 8.713917 10.414657 8.643534 6.871711 48 H 7.033059 7.476916 8.553824 6.964516 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631427 6.808190 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289152 6.805320 4.477671 4.968743 22 C 6.647586 7.285150 1.372732 7.999155 8.549683 23 C 2.367948 2.385952 8.638689 1.386738 1.385789 24 C 7.903127 7.785803 1.469627 9.254270 9.154415 25 C 4.860636 4.329584 7.236779 5.528381 5.054232 26 C 9.117124 9.144847 2.510091 10.482226 10.509847 27 C 8.096656 7.560310 2.478797 9.398641 8.932492 28 C 10.309851 10.136089 3.778534 11.667603 11.514244 29 C 9.415955 8.726875 3.758258 10.700783 10.088625 30 C 10.449937 9.954941 4.270775 11.773044 11.329249 31 C 11.794315 11.171398 5.699849 13.102923 12.535936 32 H 2.737396 3.839849 4.307184 3.962917 4.804892 33 H 4.134195 4.488568 3.601253 5.466090 5.744531 34 H 2.891740 4.130849 4.753264 4.170994 5.125714 35 H 4.567334 3.837771 4.079395 5.587907 4.993008 36 H 3.379392 2.987600 5.339378 4.159433 3.834427 37 H 4.550626 4.618769 4.296383 5.510379 5.565371 38 H 4.019972 2.912291 4.911660 5.076965 4.231234 39 H 3.349931 1.084243 6.597693 3.866395 2.150147 40 H 2.152639 3.865558 8.641962 1.083364 3.409746 41 H 3.840968 2.165672 8.912693 3.399011 1.084077 42 H 3.642320 4.776941 7.076954 4.328115 5.335282 43 H 7.565513 8.324500 2.218383 8.906208 9.575593 44 H 5.748816 4.880645 7.944465 6.311236 5.510760 45 H 9.243486 9.539279 2.743505 10.610732 10.878090 46 H 7.329153 6.596419 2.663010 8.586565 7.957582 47 H 11.243776 11.168062 4.655573 12.610184 12.544848 48 H 9.753669 8.807057 4.626348 10.983839 10.135794 21 22 23 24 25 21 C 0.000000 22 C 6.858907 0.000000 23 C 5.029452 8.838364 0.000000 24 C 7.792687 2.538748 9.790578 0.000000 25 C 2.086392 7.652501 5.590152 7.922777 0.000000 26 C 8.851489 3.030383 11.093135 1.402083 9.054773 27 C 7.932780 3.772498 9.743925 1.401797 7.706172 28 C 9.882291 4.412786 12.194789 2.423614 9.871163 29 C 9.065741 4.954891 10.976518 2.423714 8.645700 30 C 9.984380 5.218405 12.147791 2.801384 9.689579 31 C 11.207903 6.623960 13.417129 4.230478 10.762030 32 H 4.929253 4.214137 4.829345 5.685352 6.023689 33 H 3.208717 3.810419 6.127884 4.617415 3.868192 34 H 2.646815 4.573974 5.115602 6.012489 4.133025 35 H 6.381466 4.856448 5.739532 4.877831 6.504311 36 H 6.127305 5.779525 4.326227 6.384548 6.556114 37 H 6.989258 4.637760 5.936941 5.353159 7.576929 38 H 3.679766 5.651087 5.130346 5.594543 3.147515 39 H 4.684811 7.266112 3.374203 7.405887 4.285864 40 H 4.982229 8.499906 2.161475 9.969968 6.270095 41 H 5.760722 9.423305 2.143365 9.828750 5.529080 42 H 1.081261 6.923726 5.118590 8.181020 3.146171 43 H 7.594850 1.080574 9.809186 2.948013 8.457035 44 H 3.131719 8.474577 6.179280 8.489499 1.081295 45 H 9.020190 2.735104 11.339441 2.163379 9.450548 46 H 7.311515 4.032207 8.834460 2.144710 6.977866 47 H 10.745468 5.075568 13.187409 3.407525 10.794308 48 H 9.379907 5.896470 11.127637 3.407679 8.730669 26 27 28 29 30 26 C 0.000000 27 C 2.413351 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806678 6.132904 8.072652 7.511251 8.386435 33 H 5.708272 4.907732 6.802917 6.144409 6.995929 34 H 7.046353 6.460845 8.261849 7.767118 8.585660 35 H 6.210584 4.666883 7.148833 5.851408 7.000141 36 H 7.675804 6.348617 8.731770 7.586156 8.698045 37 H 6.506441 5.547175 7.602812 6.796300 7.734602 38 H 6.923539 5.233994 7.772253 6.307225 7.508872 39 H 8.794305 7.001021 9.677538 8.075051 9.362676 40 H 11.139096 10.223010 12.373530 11.552594 12.568863 41 H 11.209047 9.477009 12.140740 10.555267 11.848427 42 H 9.171634 8.483514 10.283684 9.673168 10.517175 43 H 2.924596 4.318390 4.259795 5.319255 5.300339 44 H 9.620343 8.122332 10.324564 8.939309 10.016397 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786523 0.000000 33 H 8.311696 3.267959 0.000000 34 H 9.946142 2.606811 1.780840 0.000000 35 H 8.241634 3.058889 4.236007 4.729363 0.000000 36 H 9.976019 2.501622 4.708847 4.530438 1.776864 37 H 9.043405 2.479587 4.850440 4.872738 1.774776 38 H 8.674149 4.031669 2.578970 3.457737 3.465978 39 H 10.510397 4.294650 4.522941 4.587784 3.518084 40 H 13.925512 4.492717 6.144089 4.650081 6.463205 41 H 12.992157 5.782401 6.599056 6.127678 5.550947 42 H 11.787501 4.886534 3.596467 2.547343 6.813421 43 H 6.635373 5.148400 4.650948 5.354870 5.913585 44 H 10.991130 6.956145 4.760828 5.185097 7.101443 45 H 4.581250 6.840230 5.913460 7.066185 6.677290 46 H 4.599561 5.560275 4.419227 5.953874 3.807356 47 H 2.671930 8.952780 7.692729 9.102633 8.169150 48 H 2.674015 8.039525 6.635820 8.292847 6.068435 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971415 4.806462 0.000000 39 H 3.124496 4.674994 2.428618 0.000000 40 H 4.971081 6.163842 6.053538 4.949664 0.000000 41 H 4.496163 6.265518 4.783759 2.503055 4.297202 42 H 6.390815 7.161700 4.508390 5.347541 4.611213 43 H 6.816813 5.600648 6.644501 8.326988 9.338625 44 H 7.239403 8.323882 3.672627 4.672845 7.087212 45 H 7.988895 6.719527 7.451205 9.300774 11.178520 46 H 5.513861 4.932388 4.323050 5.981052 9.463453 47 H 9.719141 8.517675 8.802964 10.735904 13.278241 48 H 7.830213 7.208917 6.394232 8.049116 11.893660 41 42 43 44 45 41 H 0.000000 42 H 6.216386 0.000000 43 H 10.468449 7.587734 0.000000 44 H 5.796660 4.162824 9.281042 0.000000 45 H 11.648577 9.217372 2.265009 10.098812 0.000000 46 H 8.456091 7.926505 4.785225 7.369420 4.294129 47 H 13.192799 11.099766 4.712146 11.254623 2.455969 48 H 10.498175 10.077442 6.340721 8.904266 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301296 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757830 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8189468497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1621 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2540 2082. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000176 -0.000001275 -0.000000810 2 9 0.000000136 -0.000001091 -0.000000331 3 9 -0.000000005 0.000000298 -0.000000169 4 8 -0.000000061 0.000000588 0.000000232 5 7 0.000000024 -0.000000546 0.000001107 6 7 0.000000048 -0.000000049 -0.000000449 7 7 -0.000000240 0.000000100 0.000001563 8 7 -0.000000170 -0.000000507 0.000002009 9 7 -0.000000156 0.000001327 0.000000135 10 6 0.000000001 -0.000000012 -0.000000003 11 6 0.000000108 -0.000000196 -0.000000680 12 6 0.000000007 -0.000000595 0.000000535 13 6 0.000000006 0.000000040 0.000000003 14 6 0.000000097 0.000000420 -0.000001162 15 6 0.000000183 -0.000000394 -0.000000760 16 6 0.000000076 -0.000000475 -0.000000194 17 6 -0.000000086 0.000000682 0.000000053 18 6 0.000000111 -0.000000374 -0.000000629 19 6 0.000000068 -0.000000412 -0.000000251 20 6 -0.000000071 0.000000774 0.000000025 21 6 -0.000000116 -0.000000849 0.000001500 22 6 0.000000200 -0.000001039 -0.000000794 23 6 -0.000000021 0.000000214 -0.000000103 24 6 -0.000000002 -0.000000036 -0.000000437 25 6 -0.000000262 0.000000021 0.000002070 26 6 0.000000048 -0.000000345 -0.000000508 27 6 -0.000000042 0.000000635 -0.000000179 28 6 0.000000053 -0.000000006 -0.000000322 29 6 -0.000000176 0.000000983 -0.000000073 30 6 -0.000000094 0.000000661 -0.000000114 31 6 0.000000023 0.000001074 -0.000000043 32 1 0.000000154 -0.000000601 -0.000000890 33 1 -0.000000022 -0.000000613 0.000000571 34 1 0.000000057 -0.000001076 0.000000348 35 1 0.000000036 0.000000835 -0.000001006 36 1 0.000000082 0.000000574 -0.000001213 37 1 0.000000169 0.000000283 -0.000001689 38 1 -0.000000150 0.000000584 0.000000706 39 1 -0.000000129 0.000001100 0.000000198 40 1 0.000000123 -0.000000836 -0.000000369 41 1 -0.000000132 0.000001255 0.000000134 42 1 -0.000000040 -0.000001377 0.000001392 43 1 0.000000244 -0.000001440 -0.000000747 44 1 -0.000000323 0.000000389 0.000002449 45 1 0.000000166 -0.000000852 -0.000000661 46 1 -0.000000039 0.000000877 -0.000000132 47 1 0.000000089 -0.000000233 -0.000000408 48 1 -0.000000148 0.000001514 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002449 RMS 0.000000669 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 0.000000017 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 110 DE= 1.36D-12 DEPred=-2.94D-11 R=-4.64D-02 Trust test=-4.64D-02 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00129 0.00229 0.00314 0.00325 0.00539 Eigenvalues --- 0.00651 0.00980 0.01262 0.01487 0.01504 Eigenvalues --- 0.01807 0.01897 0.02016 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02168 0.02176 0.02184 Eigenvalues --- 0.02196 0.02208 0.02212 0.02239 0.02248 Eigenvalues --- 0.02254 0.02270 0.02280 0.02308 0.02454 Eigenvalues --- 0.02470 0.02519 0.02885 0.03529 0.03920 Eigenvalues --- 0.04859 0.04931 0.05515 0.05567 0.05635 Eigenvalues --- 0.05717 0.05868 0.06101 0.06552 0.06684 Eigenvalues --- 0.07344 0.08208 0.08329 0.09242 0.12859 Eigenvalues --- 0.14203 0.15085 0.15174 0.15972 0.15983 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16053 0.16074 0.16198 0.16855 0.17521 Eigenvalues --- 0.17982 0.19052 0.20218 0.21792 0.22103 Eigenvalues --- 0.22538 0.22760 0.23221 0.23883 0.24061 Eigenvalues --- 0.24502 0.24701 0.24794 0.25011 0.25031 Eigenvalues --- 0.25127 0.25678 0.25833 0.26670 0.27308 Eigenvalues --- 0.27951 0.29204 0.29419 0.31131 0.31497 Eigenvalues --- 0.32368 0.33076 0.33974 0.34444 0.34532 Eigenvalues --- 0.34539 0.34636 0.34795 0.35107 0.35355 Eigenvalues --- 0.35403 0.35424 0.35478 0.35541 0.35574 Eigenvalues --- 0.35622 0.35685 0.35840 0.35975 0.36071 Eigenvalues --- 0.36392 0.40966 0.41916 0.42493 0.42530 Eigenvalues --- 0.43050 0.44112 0.44956 0.45720 0.46336 Eigenvalues --- 0.46728 0.46911 0.47543 0.47668 0.47743 Eigenvalues --- 0.48946 0.49721 0.49852 0.51135 0.52744 Eigenvalues --- 0.53616 0.53960 0.55952 0.57122 0.61217 Eigenvalues --- 0.63479 0.67072 1.26571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.72790193D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28995384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 0.00000 0.00000 0.00000 0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 -0.00000 2.52788 R5 2.65031 -0.00000 0.00000 0.00000 0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 -0.00000 -0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 -0.00000 0.00000 -0.00000 -0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R19 2.89037 -0.00000 0.00000 0.00000 0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R22 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 -0.00000 0.00000 0.00000 0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 0.00000 0.00000 2.06147 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 0.00000 0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 -0.00000 0.00000 -0.00000 -0.00000 2.59409 R33 2.77719 -0.00000 0.00000 -0.00000 -0.00000 2.77719 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 0.00000 0.00000 2.04199 R40 2.64955 0.00000 0.00000 -0.00000 -0.00000 2.64955 R41 2.64901 -0.00000 0.00000 -0.00000 -0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 0.00000 0.00000 0.00000 0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 0.00000 0.00000 0.00000 0.00000 2.64913 R48 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R49 2.64713 0.00000 0.00000 0.00000 0.00000 2.64713 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70060 0.00000 0.00000 0.00000 0.00000 2.70060 A1 1.56214 -0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 0.00000 0.00000 0.00000 0.00000 2.27549 A6 1.95741 0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 -0.00000 0.00000 -0.00000 -0.00000 1.79021 A9 1.87352 -0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 -0.00000 0.00000 0.00000 0.00000 1.90502 A11 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A13 1.90674 -0.00000 0.00000 0.00000 0.00000 1.90674 A14 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A15 1.93926 -0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96766 0.00000 0.00000 -0.00000 -0.00000 1.96766 A17 1.85587 0.00000 0.00000 -0.00000 -0.00000 1.85587 A18 1.91893 -0.00000 0.00000 -0.00000 -0.00000 1.91893 A19 1.90458 0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 -0.00000 0.00000 -0.00000 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-0.00327 -0.00000 0.00000 -0.00000 -0.00000 -0.00327 D121 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D122 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D123 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.291133D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741949 -1.722670 2.571860 2 9 0 -3.563211 -1.079025 1.751155 3 9 0 -7.003422 -1.085905 -1.415162 4 8 0 -0.861048 0.261813 -1.267196 5 7 0 -2.107415 2.032403 0.712548 6 7 0 1.542996 -1.031352 0.240432 7 7 0 -1.803210 2.730184 -0.401230 8 7 0 -3.486644 3.731695 0.713664 9 7 0 8.625018 0.979101 -1.666834 10 6 0 -1.548490 -0.219671 -0.143563 11 6 0 -0.888591 -1.574668 0.260131 12 6 0 -1.410697 0.799488 1.010315 13 6 0 -3.027495 -0.455816 -0.472250 14 6 0 -0.801809 -2.523290 -0.936533 15 6 0 0.472856 -1.397997 0.874658 16 6 0 -3.961874 -0.871108 0.476151 17 6 0 -3.506023 -0.266424 -1.770075 18 6 0 2.642429 -0.977846 1.065742 19 6 0 -5.299027 -1.089458 0.191718 20 6 0 -4.839472 -0.473306 -2.106979 21 6 0 -3.113886 2.640296 1.359465 22 6 0 2.393892 -1.320056 2.371696 23 6 0 -5.716082 -0.881636 -1.114390 24 6 0 3.935410 -0.568209 0.499881 25 6 0 -2.660001 3.737378 -0.356178 26 6 0 5.118501 -0.610077 1.251134 27 6 0 3.993886 -0.121214 -0.827451 28 6 0 6.324520 -0.212835 0.699302 29 6 0 5.195568 0.277650 -1.389805 30 6 0 6.370474 0.235318 -0.628197 31 6 0 7.613576 0.645438 -1.201620 32 1 0 -1.537101 -2.017812 1.022850 33 1 0 -0.349852 1.024247 1.148828 34 1 0 -1.820087 0.405599 1.940708 35 1 0 -0.139140 -2.106849 -1.696447 36 1 0 -1.790171 -2.680227 -1.376165 37 1 0 -0.406790 -3.491972 -0.619587 38 1 0 -1.040628 1.219521 -1.328224 39 1 0 -2.795523 0.044816 -2.527638 40 1 0 -5.988120 -1.409992 0.963785 41 1 0 -5.199833 -0.323445 -3.118367 42 1 0 -3.530522 2.262040 2.282754 43 1 0 3.076463 -1.352374 3.208769 44 1 0 -2.679225 4.499901 -1.122590 45 1 0 5.104015 -0.963596 2.277025 46 1 0 3.078089 -0.091452 -1.407338 47 1 0 7.235380 -0.249787 1.287305 48 1 0 5.231968 0.623995 -2.417286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429700 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609352 4.267314 6.290231 0.000000 5 N 5.067197 3.588736 6.182385 2.933906 0.000000 6 N 2.560303 5.325214 8.705471 3.118436 4.789049 7 N 5.928323 4.715977 6.529380 2.780363 1.349053 8 N 7.147307 4.921919 6.333159 4.780967 2.188577 9 N 9.349271 12.824643 15.766284 9.521536 11.043370 10 C 3.857284 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665186 2.951435 6.380927 2.403802 1.447121 13 C 5.008016 2.370424 4.134501 2.416696 2.905430 14 C 3.915738 4.115205 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219492 1.351960 3.588067 3.733348 3.453299 17 C 6.246464 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244197 9.960372 4.387904 5.634479 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389500 4.108642 2.352991 4.132009 4.657515 21 C 5.947507 3.766784 6.059012 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132103 5.852651 23 C 7.483444 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619445 11.117260 5.178563 6.582108 25 C 7.068153 5.334265 6.576536 4.018176 2.086736 26 C 4.704933 8.708735 12.420812 6.546540 7.712758 27 C 4.969414 8.042159 11.055172 4.889833 6.650980 28 C 6.078748 9.981178 13.522842 7.464904 8.725755 29 C 6.287352 9.403320 12.274987 6.057878 7.799527 30 C 6.764199 10.298880 13.462023 7.259748 8.769363 31 C 8.189404 11.688166 14.720726 8.483555 10.004268 32 H 2.771391 2.348802 6.057477 3.301219 4.101924 33 H 3.280641 3.887445 7.436181 2.584530 2.072618 34 H 3.389971 2.297503 6.352434 3.351280 2.058501 35 H 4.375199 4.966553 6.945489 2.513159 5.177912 36 H 4.787008 3.935435 5.451731 3.087190 5.164518 37 H 3.825620 4.626632 7.066658 3.836229 5.931731 38 H 5.200454 4.596663 6.393549 0.976308 2.442041 39 H 6.453107 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193561 41 H 8.345135 5.192463 2.595223 4.753359 5.457928 42 H 5.849402 3.383251 6.078187 4.871257 2.131552 43 H 2.448005 6.803281 11.093054 6.176071 6.675360 44 H 8.004610 6.337528 7.070043 4.613899 3.127819 45 H 4.437426 8.683932 12.658485 7.045929 7.964190 46 H 4.894123 7.420125 10.130443 3.957428 5.991171 47 H 6.781159 10.840312 14.517091 8.505255 9.634654 48 H 7.110463 9.880858 12.394869 6.211178 8.102223 6 7 8 9 10 6 N 0.000000 7 N 5.075232 0.000000 8 N 6.943187 2.253878 0.000000 9 N 7.604908 10.649694 12.646577 0.000000 10 C 3.219249 2.972023 4.483812 10.356528 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559354 2.423658 3.604913 10.388213 1.545674 13 C 4.661388 3.413871 4.376352 11.801147 1.533380 14 C 3.018151 5.374788 7.004023 10.082913 2.548136 15 C 1.296870 4.883671 6.482075 8.863832 2.551679 16 C 5.512244 4.289398 4.633363 12.901376 2.575429 17 C 5.488155 3.708500 4.706835 12.195251 2.545518 18 C 1.375774 5.972035 7.737524 6.862068 4.427308 19 C 6.842443 5.211717 5.176937 14.199021 3.864644 20 C 6.823317 4.731894 5.241012 13.549749 3.840560 21 C 6.034881 2.196816 1.321802 12.236009 3.590121 22 C 2.312933 6.458269 7.927798 7.773209 4.804139 23 C 7.385944 5.372561 5.440129 14.471858 4.330072 24 C 2.450605 6.680057 8.580313 5.392702 5.532510 25 C 6.384506 1.323087 1.352011 11.690918 4.115689 26 C 3.739415 7.861154 9.653413 4.830702 6.822490 27 C 2.824108 6.474446 8.554430 4.833491 5.585278 28 C 4.872731 8.713927 10.574425 3.508789 7.918002 29 C 4.208616 7.481651 9.577882 3.511396 6.876247 30 C 5.065917 8.548976 10.544574 2.591321 7.946816 31 C 6.460888 9.677946 11.679391 1.162226 9.263442 32 H 3.327503 4.964100 6.078910 10.930898 2.143352 33 H 2.938289 2.724913 4.166426 9.406289 2.157392 34 H 4.033124 3.299797 3.917393 11.065418 2.192924 35 H 2.781686 5.276704 7.148638 9.291632 2.821198 36 H 4.054895 5.497565 6.954003 11.043157 2.762617 37 H 3.255142 6.380666 7.965201 10.132165 3.498290 38 H 3.768583 1.929496 4.057502 9.674563 1.931998 39 H 5.257670 3.566161 4.957496 11.490980 2.703490 40 H 7.575243 6.042996 5.723364 15.039006 4.727938 41 H 7.566268 5.314559 5.836406 13.961736 4.710895 42 H 6.384206 3.225917 2.150316 12.845323 3.996793 43 H 3.356427 7.315093 8.668777 7.745563 5.823345 44 H 7.090821 2.102299 2.147998 11.852347 4.950901 45 H 4.102824 8.278093 9.914096 5.632544 7.118181 46 H 2.440301 5.727213 7.887384 5.655249 4.797792 47 H 5.840379 9.665790 11.451772 3.488294 8.899701 48 H 4.838611 7.615395 9.771123 3.493145 7.201125 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835544 4.483664 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426039 5.897963 4.273205 2.218127 19 C 4.437574 4.399697 2.449942 4.853226 5.820330 20 C 4.735576 4.805625 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598410 6.105730 5.422874 22 C 3.911294 4.562973 6.182748 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184279 6.521188 24 C 4.933703 5.541841 7.031338 5.322300 3.580264 25 C 5.633432 3.472645 4.210867 6.556345 6.140181 26 C 6.164225 6.683958 8.327730 6.595175 4.727005 27 C 5.209025 5.782266 7.038317 5.364751 4.114001 28 C 7.353667 7.807376 9.428242 7.668032 5.973051 29 C 6.570416 7.048095 8.306543 6.634701 5.499055 30 C 7.533870 7.971803 9.424638 7.690685 6.301444 31 C 8.907997 9.292679 10.722738 8.996099 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832355 4.230107 3.105963 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736254 3.770821 3.740951 39 H 3.745767 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634578 6.461601 41 H 5.618418 5.715291 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604073 43 H 4.946264 5.440434 7.184151 5.796168 3.496988 44 H 6.482181 4.455503 5.010326 7.272175 6.979242 45 H 6.352369 6.866913 8.598710 6.902055 4.858290 46 H 4.551366 5.175715 6.187512 4.603162 3.701595 47 H 8.295137 8.713917 10.414657 8.643534 6.871710 48 H 7.033059 7.476914 8.553823 6.964517 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631427 6.808189 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289151 6.805320 4.477671 4.968742 22 C 6.647586 7.285150 1.372732 7.999155 8.549683 23 C 2.367948 2.385952 8.638688 1.386738 1.385789 24 C 7.903127 7.785802 1.469627 9.254270 9.154414 25 C 4.860636 4.329584 7.236778 5.528381 5.054232 26 C 9.117124 9.144847 2.510091 10.482226 10.509846 27 C 8.096656 7.560308 2.478797 9.398640 8.932490 28 C 10.309851 10.136088 3.778534 11.667603 11.514243 29 C 9.415954 8.726873 3.758258 10.700782 10.088623 30 C 10.449937 9.954940 4.270775 11.773044 11.329248 31 C 11.794315 11.171397 5.699849 13.102922 12.535935 32 H 2.737396 3.839849 4.307184 3.962917 4.804892 33 H 4.134195 4.488568 3.601253 5.466090 5.744531 34 H 2.891740 4.130849 4.753265 4.170994 5.125713 35 H 4.567333 3.837771 4.079396 5.587906 4.993007 36 H 3.379391 2.987601 5.339378 4.159432 3.834427 37 H 4.550626 4.618769 4.296383 5.510379 5.565371 38 H 4.019972 2.912291 4.911659 5.076965 4.231234 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865558 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642320 4.776940 7.076955 4.328116 5.335282 43 H 7.565514 8.324500 2.218383 8.906209 9.575593 44 H 5.748817 4.880645 7.944464 6.311237 5.510760 45 H 9.243487 9.539278 2.743504 10.610732 10.878089 46 H 7.329152 6.596418 2.663010 8.586564 7.957581 47 H 11.243777 11.168062 4.655573 12.610184 12.544847 48 H 9.753668 8.807055 4.626348 10.983838 10.135792 21 22 23 24 25 21 C 0.000000 22 C 6.858908 0.000000 23 C 5.029452 8.838364 0.000000 24 C 7.792687 2.538748 9.790578 0.000000 25 C 2.086392 7.652501 5.590153 7.922775 0.000000 26 C 8.851489 3.030383 11.093135 1.402083 9.054773 27 C 7.932778 3.772498 9.743924 1.401797 7.706169 28 C 9.882292 4.412786 12.194789 2.423614 9.871162 29 C 9.065739 4.954891 10.976517 2.423714 8.645697 30 C 9.984379 5.218405 12.147791 2.801384 9.689577 31 C 11.207901 6.623960 13.417128 4.230478 10.762028 32 H 4.929253 4.214137 4.829345 5.685352 6.023690 33 H 3.208717 3.810420 6.127884 4.617415 3.868192 34 H 2.646815 4.573976 5.115601 6.012490 4.133025 35 H 6.381465 4.856448 5.739531 4.877831 6.504310 36 H 6.127305 5.779525 4.326226 6.384548 6.556114 37 H 6.989258 4.637759 5.936941 5.353159 7.576929 38 H 3.679766 5.651087 5.130347 5.594542 3.147515 39 H 4.684810 7.266111 3.374203 7.405885 4.285863 40 H 4.982230 8.499907 2.161475 9.969968 6.270096 41 H 5.760722 9.423305 2.143365 9.828749 5.529080 42 H 1.081261 6.923728 5.118590 8.181020 3.146171 43 H 7.594851 1.080574 9.809187 2.948013 8.457035 44 H 3.131719 8.474577 6.179281 8.489497 1.081295 45 H 9.020192 2.735104 11.339441 2.163379 9.450548 46 H 7.311512 4.032207 8.834458 2.144710 6.977862 47 H 10.745469 5.075568 13.187409 3.407525 10.794308 48 H 9.379904 5.896470 11.127635 3.407679 8.730664 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806678 6.132904 8.072652 7.511251 8.386435 33 H 5.708272 4.907731 6.802918 6.144408 6.995928 34 H 7.046355 6.460845 8.261851 7.767117 8.585660 35 H 6.210584 4.666884 7.148833 5.851409 7.000142 36 H 7.675804 6.348618 8.731769 7.586157 8.698045 37 H 6.506440 5.547176 7.602812 6.796301 7.734603 38 H 6.923538 5.233992 7.772252 6.307223 7.508870 39 H 8.794304 7.001020 9.677537 8.075049 9.362675 40 H 11.139096 10.223009 12.373530 11.552593 12.568862 41 H 11.209046 9.477007 12.140739 10.555265 11.848425 42 H 9.171635 8.483513 10.283685 9.673166 10.517175 43 H 2.924596 4.318390 4.259795 5.319255 5.300338 44 H 9.620342 8.122329 10.324563 8.939305 10.016394 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311696 3.267959 0.000000 34 H 9.946142 2.606811 1.780840 0.000000 35 H 8.241635 3.058889 4.236007 4.729364 0.000000 36 H 9.976019 2.501622 4.708847 4.530438 1.776864 37 H 9.043406 2.479587 4.850440 4.872739 1.774776 38 H 8.674148 4.031669 2.578970 3.457737 3.465978 39 H 10.510395 4.294651 4.522941 4.587784 3.518083 40 H 13.925512 4.492717 6.144089 4.650081 6.463204 41 H 12.992155 5.782401 6.599056 6.127678 5.550946 42 H 11.787501 4.886534 3.596468 2.547343 6.813421 43 H 6.635373 5.148400 4.650949 5.354872 5.913585 44 H 10.991127 6.956144 4.760828 5.185097 7.101443 45 H 4.581251 6.840230 5.913461 7.066187 6.677289 46 H 4.599561 5.560275 4.419225 5.953873 3.807358 47 H 2.671930 8.952780 7.692730 9.102634 8.169150 48 H 2.674015 8.039526 6.635818 8.292846 6.068437 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971416 4.806462 0.000000 39 H 3.124497 4.674994 2.428618 0.000000 40 H 4.971080 6.163842 6.053538 4.949664 0.000000 41 H 4.496163 6.265519 4.783759 2.503055 4.297202 42 H 6.390815 7.161700 4.508390 5.347540 4.611214 43 H 6.816813 5.600647 6.644500 8.326988 9.338626 44 H 7.239403 8.323882 3.672626 4.672844 7.087213 45 H 7.988894 6.719526 7.451205 9.300774 11.178521 46 H 5.513863 4.932390 4.323047 5.981050 9.463452 47 H 9.719140 8.517674 8.802963 10.735903 13.278241 48 H 7.830214 7.208918 6.394229 8.049114 11.893659 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468449 7.587736 0.000000 44 H 5.796660 4.162824 9.281042 0.000000 45 H 11.648577 9.217374 2.265009 10.098813 0.000000 46 H 8.456089 7.926503 4.785225 7.369415 4.294129 47 H 13.192798 11.099767 4.712146 11.254622 2.455969 48 H 10.498173 10.077440 6.340720 8.904261 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757829 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8189493620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3621 820. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2402 723. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 1 cycles NFock= 1 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 0.000000231 -0.000001227 -0.000000879 2 9 0.000000176 -0.000001105 -0.000000221 3 9 0.000000015 0.000000297 -0.000000145 4 8 -0.000000090 0.000000562 0.000000245 5 7 -0.000000270 -0.000000341 0.000001272 6 7 0.000000006 -0.000000071 -0.000000571 7 7 -0.000000128 0.000000073 0.000001406 8 7 -0.000000224 -0.000000735 0.000002334 9 7 -0.000000163 0.000001277 0.000000150 10 6 -0.000000005 -0.000000054 -0.000000013 11 6 0.000000115 -0.000000200 -0.000000729 12 6 0.000000035 -0.000000639 0.000000520 13 6 0.000000040 0.000000083 -0.000000092 14 6 0.000000095 0.000000436 -0.000001177 15 6 0.000000107 -0.000000427 -0.000000665 16 6 0.000000070 -0.000000453 -0.000000292 17 6 -0.000000108 0.000000668 0.000000083 18 6 0.000000184 -0.000000364 -0.000000573 19 6 -0.000000012 -0.000000424 -0.000000272 20 6 -0.000000049 0.000000768 0.000000080 21 6 -0.000000092 -0.000000862 0.000001527 22 6 0.000000148 -0.000001067 -0.000000662 23 6 0.000000004 0.000000230 -0.000000149 24 6 0.000000160 -0.000000021 -0.000000352 25 6 -0.000000166 0.000000012 0.000001930 26 6 -0.000000037 -0.000000302 -0.000000523 27 6 -0.000000095 0.000000561 -0.000000132 28 6 -0.000000052 -0.000000049 -0.000000097 29 6 -0.000000248 0.000000960 -0.000000218 30 6 -0.000000108 0.000000654 -0.000000097 31 6 0.000000213 0.000001173 -0.000000147 32 1 0.000000162 -0.000000607 -0.000000889 33 1 -0.000000004 -0.000000599 0.000000572 34 1 0.000000071 -0.000001078 0.000000335 35 1 0.000000030 0.000000829 -0.000000991 36 1 0.000000095 0.000000580 -0.000001210 37 1 0.000000167 0.000000281 -0.000001686 38 1 -0.000000151 0.000000613 0.000000708 39 1 -0.000000145 0.000001093 0.000000215 40 1 0.000000129 -0.000000838 -0.000000363 41 1 -0.000000132 0.000001253 0.000000146 42 1 0.000000027 -0.000001316 0.000001258 43 1 0.000000215 -0.000001432 -0.000000786 44 1 -0.000000332 0.000000447 0.000002395 45 1 0.000000174 -0.000000805 -0.000000709 46 1 -0.000000067 0.000000862 -0.000000180 47 1 0.000000128 -0.000000199 -0.000000411 48 1 -0.000000120 0.000001503 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000670 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 0.000000071 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 111 Trust test= 0.00D+00 RLast= 4.19D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00135 0.00205 0.00323 0.00340 0.00543 Eigenvalues --- 0.00641 0.00981 0.01271 0.01450 0.01509 Eigenvalues --- 0.01804 0.01896 0.02030 0.02059 0.02075 Eigenvalues --- 0.02136 0.02143 0.02168 0.02176 0.02184 Eigenvalues --- 0.02196 0.02209 0.02213 0.02239 0.02249 Eigenvalues --- 0.02260 0.02272 0.02285 0.02307 0.02453 Eigenvalues --- 0.02469 0.02519 0.02884 0.03541 0.03938 Eigenvalues --- 0.04867 0.04931 0.05525 0.05589 0.05640 Eigenvalues --- 0.05719 0.05844 0.06116 0.06599 0.06675 Eigenvalues --- 0.07281 0.08252 0.08329 0.09250 0.12797 Eigenvalues --- 0.14322 0.14894 0.15156 0.15971 0.15983 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16051 0.16077 0.16198 0.16862 0.17509 Eigenvalues --- 0.17908 0.19040 0.20083 0.21722 0.22100 Eigenvalues --- 0.22523 0.22762 0.23247 0.23886 0.24070 Eigenvalues --- 0.24490 0.24702 0.24799 0.25012 0.25058 Eigenvalues --- 0.25128 0.25679 0.25826 0.26642 0.27419 Eigenvalues --- 0.27900 0.29212 0.29427 0.31160 0.31543 Eigenvalues --- 0.32371 0.33040 0.33981 0.34446 0.34524 Eigenvalues --- 0.34536 0.34640 0.34796 0.35139 0.35355 Eigenvalues --- 0.35406 0.35424 0.35477 0.35542 0.35576 Eigenvalues --- 0.35621 0.35690 0.35840 0.35970 0.36066 Eigenvalues --- 0.36390 0.41091 0.41919 0.42442 0.42546 Eigenvalues --- 0.43038 0.44066 0.44994 0.45723 0.46346 Eigenvalues --- 0.46733 0.46971 0.47542 0.47669 0.47747 Eigenvalues --- 0.48947 0.49754 0.49844 0.51238 0.52808 Eigenvalues --- 0.53576 0.53980 0.55911 0.57128 0.61305 Eigenvalues --- 0.63491 0.66942 1.26616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-9.87184136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00426 0.99574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 -0.00000 -0.00000 0.00000 0.00000 3.30476 R2 3.23529 -0.00000 -0.00000 0.00000 -0.00000 3.23529 R3 2.55483 0.00000 0.00000 -0.00000 0.00000 2.55483 R4 2.52788 -0.00000 0.00000 -0.00000 0.00000 2.52788 R5 2.65031 -0.00000 -0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 0.00000 0.00000 -0.00000 0.00000 1.84495 R7 2.54934 0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 0.00000 0.00000 -0.00000 0.00000 2.73466 R9 2.53605 -0.00000 -0.00000 0.00000 -0.00000 2.53605 R10 2.45073 0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 0.00000 0.00000 -0.00000 0.00000 2.59984 R12 2.50027 0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 -0.00000 -0.00000 0.00000 -0.00000 2.49784 R14 2.55493 0.00000 0.00000 -0.00000 0.00000 2.55493 R15 2.19629 -0.00000 0.00000 -0.00000 -0.00000 2.19629 R16 2.94849 0.00000 0.00000 -0.00000 0.00000 2.94849 R17 2.92090 0.00000 -0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 -0.00000 0.00000 -0.00000 2.89767 R19 2.89037 -0.00000 -0.00000 0.00000 -0.00000 2.89037 R20 2.84238 -0.00000 0.00000 -0.00000 -0.00000 2.84238 R21 2.06895 -0.00000 -0.00000 0.00000 0.00000 2.06895 R22 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R23 2.06004 -0.00000 -0.00000 0.00000 0.00000 2.06004 R24 2.63547 0.00000 -0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 -0.00000 -0.00000 0.00000 0.00000 2.63832 R26 2.06147 -0.00000 -0.00000 0.00000 -0.00000 2.06147 R27 2.06557 -0.00000 -0.00000 0.00000 0.00000 2.06557 R28 2.06563 -0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61613 0.00000 -0.00000 0.00000 0.00000 2.61613 R30 2.62828 -0.00000 -0.00000 -0.00000 -0.00000 2.62828 R31 2.04892 -0.00000 -0.00000 0.00000 -0.00000 2.04892 R32 2.59409 0.00000 0.00000 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-0.96147 0.00000 0.00000 -0.00000 0.00000 -0.96147 D45 -0.95496 0.00000 0.00000 -0.00000 0.00000 -0.95496 D46 -3.03926 0.00000 0.00000 -0.00000 0.00000 -3.03926 D47 1.14323 0.00000 0.00000 -0.00000 0.00000 1.14323 D48 -3.08486 0.00000 0.00000 -0.00000 0.00000 -3.08486 D49 0.06346 0.00000 0.00000 -0.00000 0.00000 0.06346 D50 1.13851 -0.00000 0.00000 -0.00000 0.00000 1.13851 D51 -1.99636 -0.00000 0.00000 -0.00000 0.00000 -1.99636 D52 -0.97386 0.00000 0.00000 -0.00000 0.00000 -0.97386 D53 2.17445 0.00000 0.00000 -0.00000 0.00000 2.17445 D54 1.12449 -0.00000 0.00000 -0.00000 -0.00000 1.12449 D55 -0.97662 0.00000 0.00000 -0.00000 -0.00000 -0.97662 D56 -3.06792 -0.00000 0.00000 -0.00000 -0.00000 -3.06792 D57 -1.06613 0.00000 0.00000 -0.00000 -0.00000 -1.06613 D58 3.11594 0.00000 0.00000 -0.00000 -0.00000 3.11594 D59 1.02464 0.00000 0.00000 -0.00000 -0.00000 1.02464 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06425 -0.00000 0.00000 -0.00000 -0.00000 1.06425 D62 -1.02705 -0.00000 0.00000 -0.00000 -0.00000 -1.02705 D63 1.93086 -0.00000 -0.00000 0.00000 -0.00000 1.93086 D64 -1.23521 -0.00000 -0.00000 0.00000 -0.00000 -1.23521 D65 -2.17800 -0.00000 -0.00000 0.00000 -0.00000 -2.17800 D66 0.93911 -0.00000 -0.00000 0.00000 -0.00000 0.93911 D67 -0.10771 -0.00000 -0.00000 0.00000 -0.00000 -0.10771 D68 3.00940 -0.00000 -0.00000 0.00000 -0.00000 3.00940 D69 0.00123 -0.00000 -0.00000 0.00000 -0.00000 0.00123 D70 -3.14000 -0.00000 -0.00000 0.00000 -0.00000 -3.14000 D71 3.13637 0.00000 -0.00000 0.00000 0.00000 3.13637 D72 -0.00486 0.00000 -0.00000 0.00000 0.00000 -0.00486 D73 3.13913 0.00000 0.00000 -0.00000 0.00000 3.13913 D74 0.00639 0.00000 0.00000 -0.00000 0.00000 0.00639 D75 0.00382 0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12892 -0.00000 0.00000 -0.00000 -0.00000 -3.12892 D77 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00279 -0.00000 0.00000 -0.00000 0.00000 0.00279 D79 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D80 -3.13916 -0.00000 0.00000 0.00000 0.00000 -3.13916 D81 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D82 -3.14119 -0.00000 -0.00000 0.00000 -0.00000 -3.14119 D83 3.13223 0.00000 0.00000 -0.00000 0.00000 3.13223 D84 -0.00866 0.00000 0.00000 -0.00000 -0.00000 -0.00866 D85 0.00218 0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13444 -0.00000 -0.00000 -0.00000 -0.00000 -3.13444 D87 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D88 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 0.00159 D89 -3.03699 -0.00000 -0.00000 -0.00000 -0.00000 -3.03699 D90 0.10540 -0.00000 -0.00000 -0.00000 -0.00000 0.10540 D91 0.11038 -0.00000 -0.00000 -0.00000 -0.00000 0.11038 D92 -3.03042 -0.00000 -0.00000 -0.00000 -0.00000 -3.03042 D93 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D96 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D98 -0.00259 0.00000 -0.00000 0.00000 -0.00000 -0.00259 D99 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D100 3.13832 0.00000 -0.00000 0.00000 0.00000 3.13832 D101 -3.13586 -0.00000 -0.00000 0.00000 -0.00000 -3.13586 D102 0.01417 -0.00000 -0.00000 -0.00000 -0.00000 0.01417 D103 0.00494 0.00000 -0.00000 -0.00000 -0.00000 0.00494 D104 -3.12822 -0.00000 -0.00000 -0.00000 -0.00000 -3.12822 D105 3.13674 0.00000 0.00000 -0.00000 0.00000 3.13674 D106 -0.00285 0.00000 0.00000 -0.00000 0.00000 -0.00285 D107 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D108 3.13951 -0.00000 0.00000 -0.00000 0.00000 3.13951 D109 -0.00244 -0.00000 -0.00000 0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D111 3.13084 -0.00000 -0.00000 0.00000 0.00000 3.13084 D112 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D113 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D114 -3.13968 -0.00000 -0.00000 -0.00000 -0.00000 -3.13968 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D118 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D119 3.13668 0.00000 -0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 -0.00000 0.00000 -0.00327 D121 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D122 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 D124 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.336144D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7488 -DE/DX = 0.0 ! ! R2 R(1,22) 1.712 -DE/DX = 0.0 ! ! R3 R(2,16) 1.352 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3377 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4025 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9763 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3491 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4471 -DE/DX = 0.0 ! ! R9 R(5,21) 1.342 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2969 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3758 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3231 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3218 -DE/DX = 0.0 ! ! R14 R(8,25) 1.352 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1622 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5603 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5457 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5295 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5041 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0948 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0932 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0901 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3946 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3961 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0931 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3844 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3908 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3727 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4696 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3867 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3858 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0813 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4021 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4018 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0813 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3845 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0852 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3854 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0844 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4019 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4008 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4291 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5041 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.2589 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1318 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4388 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3761 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1511 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.686 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5714 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3449 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1494 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7269 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9841 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2481 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3376 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1114 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.7383 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3336 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9465 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.1242 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.4013 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.422 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.5485 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6168 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.461 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.433 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3037 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.1145 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.5949 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2895 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.0422 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6355 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0764 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8996 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.709 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4304 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5863 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.929 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.4716 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3117 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0211 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6672 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2496 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.635 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.1134 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6027 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8779 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5186 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.41 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9711 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6189 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4767 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6096 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9136 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4868 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8293 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6826 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1544 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7903 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0547 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.575 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.5185 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9064 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8539 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3515 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7947 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8144 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6146 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5702 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8575 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3312 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8096 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8194 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.6781 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.5024 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8493 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3714 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7789 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8753 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3607 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.764 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8032 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0148 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.182 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9424 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9759 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3682 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.1219 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2631 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4796 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.1535 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -40.9792 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.6734 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.7145 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.1027 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.9983 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.3712 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.4391 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.045 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -120.5856 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -2.3958 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.4078 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.9787 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.6963 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.6903 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3621 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.0493 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1546 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5528 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2345 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.9281 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.5101 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.8949 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4698 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8434 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.9292 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.0101 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.5562 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.5661 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.6268 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.8069 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.189 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.8716 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.438 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 67.173 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.2484 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.6099 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.3053 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 65.2733 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.0882 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.7151 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.1366 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.502 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -176.7495 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.6357 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.2319 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.3829 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.7982 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.587 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.4287 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9563 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.779 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.0847 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5302 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.7076 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.638 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.977 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.8457 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.63 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.7725 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.7902 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8072 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.1715 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.426 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0706 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9087 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.7008 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2785 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8591 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3664 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2189 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2738 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8521 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.16 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1276 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8603 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0167 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9769 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4637 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4965 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.125 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.5904 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8062 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0908 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -174.0065 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.0389 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.3245 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.63 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9927 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0955 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0195 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9167 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9553 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1484 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0838 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8125 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6716 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.8117 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2832 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2335 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7222 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1631 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2337 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.881 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.14 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9137 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.3839 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3898 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0421 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8907 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9253 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0075 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0565 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9623 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7185 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1873 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1051 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9892 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9617 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741949 -1.722670 2.571860 2 9 0 -3.563211 -1.079025 1.751155 3 9 0 -7.003422 -1.085905 -1.415162 4 8 0 -0.861048 0.261813 -1.267196 5 7 0 -2.107415 2.032403 0.712548 6 7 0 1.542996 -1.031352 0.240432 7 7 0 -1.803210 2.730184 -0.401230 8 7 0 -3.486644 3.731695 0.713664 9 7 0 8.625018 0.979101 -1.666834 10 6 0 -1.548490 -0.219671 -0.143563 11 6 0 -0.888591 -1.574668 0.260131 12 6 0 -1.410697 0.799488 1.010315 13 6 0 -3.027495 -0.455816 -0.472250 14 6 0 -0.801809 -2.523290 -0.936533 15 6 0 0.472856 -1.397997 0.874658 16 6 0 -3.961874 -0.871108 0.476151 17 6 0 -3.506023 -0.266424 -1.770075 18 6 0 2.642429 -0.977846 1.065742 19 6 0 -5.299027 -1.089458 0.191718 20 6 0 -4.839472 -0.473306 -2.106979 21 6 0 -3.113886 2.640296 1.359465 22 6 0 2.393892 -1.320056 2.371696 23 6 0 -5.716082 -0.881636 -1.114390 24 6 0 3.935410 -0.568209 0.499881 25 6 0 -2.660001 3.737378 -0.356178 26 6 0 5.118501 -0.610077 1.251134 27 6 0 3.993886 -0.121214 -0.827451 28 6 0 6.324520 -0.212835 0.699302 29 6 0 5.195568 0.277650 -1.389805 30 6 0 6.370474 0.235318 -0.628197 31 6 0 7.613576 0.645438 -1.201620 32 1 0 -1.537101 -2.017812 1.022850 33 1 0 -0.349852 1.024247 1.148828 34 1 0 -1.820087 0.405599 1.940708 35 1 0 -0.139140 -2.106849 -1.696447 36 1 0 -1.790171 -2.680227 -1.376165 37 1 0 -0.406790 -3.491972 -0.619587 38 1 0 -1.040628 1.219521 -1.328224 39 1 0 -2.795523 0.044816 -2.527638 40 1 0 -5.988120 -1.409992 0.963785 41 1 0 -5.199833 -0.323445 -3.118367 42 1 0 -3.530522 2.262040 2.282754 43 1 0 3.076463 -1.352374 3.208769 44 1 0 -2.679225 4.499901 -1.122590 45 1 0 5.104015 -0.963596 2.277025 46 1 0 3.078089 -0.091452 -1.407338 47 1 0 7.235380 -0.249787 1.287305 48 1 0 5.231968 0.623995 -2.417286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429700 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609352 4.267314 6.290231 0.000000 5 N 5.067197 3.588736 6.182385 2.933906 0.000000 6 N 2.560303 5.325214 8.705471 3.118436 4.789049 7 N 5.928323 4.715977 6.529380 2.780363 1.349053 8 N 7.147307 4.921919 6.333159 4.780967 2.188577 9 N 9.349271 12.824643 15.766284 9.521536 11.043370 10 C 3.857284 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665186 2.951435 6.380927 2.403802 1.447121 13 C 5.008016 2.370424 4.134501 2.416696 2.905430 14 C 3.915738 4.115205 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219492 1.351960 3.588067 3.733348 3.453299 17 C 6.246464 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244197 9.960372 4.387904 5.634479 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389500 4.108642 2.352991 4.132009 4.657515 21 C 5.947507 3.766784 6.059012 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132103 5.852651 23 C 7.483444 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619445 11.117260 5.178563 6.582108 25 C 7.068153 5.334265 6.576536 4.018176 2.086736 26 C 4.704933 8.708735 12.420812 6.546540 7.712758 27 C 4.969414 8.042159 11.055172 4.889833 6.650980 28 C 6.078748 9.981178 13.522842 7.464904 8.725755 29 C 6.287352 9.403320 12.274987 6.057878 7.799527 30 C 6.764199 10.298880 13.462023 7.259748 8.769363 31 C 8.189404 11.688166 14.720726 8.483555 10.004268 32 H 2.771391 2.348802 6.057477 3.301219 4.101924 33 H 3.280641 3.887445 7.436181 2.584530 2.072618 34 H 3.389971 2.297503 6.352434 3.351280 2.058501 35 H 4.375199 4.966553 6.945489 2.513159 5.177912 36 H 4.787008 3.935435 5.451731 3.087190 5.164518 37 H 3.825620 4.626632 7.066658 3.836229 5.931731 38 H 5.200454 4.596663 6.393549 0.976308 2.442041 39 H 6.453107 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193561 41 H 8.345135 5.192463 2.595223 4.753359 5.457928 42 H 5.849402 3.383251 6.078187 4.871257 2.131552 43 H 2.448005 6.803281 11.093054 6.176071 6.675360 44 H 8.004610 6.337528 7.070043 4.613899 3.127819 45 H 4.437426 8.683932 12.658485 7.045929 7.964190 46 H 4.894123 7.420125 10.130443 3.957428 5.991171 47 H 6.781159 10.840312 14.517091 8.505255 9.634654 48 H 7.110463 9.880858 12.394869 6.211178 8.102223 6 7 8 9 10 6 N 0.000000 7 N 5.075232 0.000000 8 N 6.943187 2.253878 0.000000 9 N 7.604908 10.649694 12.646577 0.000000 10 C 3.219249 2.972023 4.483812 10.356528 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559354 2.423658 3.604913 10.388213 1.545674 13 C 4.661388 3.413871 4.376352 11.801147 1.533380 14 C 3.018151 5.374788 7.004023 10.082913 2.548136 15 C 1.296870 4.883671 6.482075 8.863832 2.551679 16 C 5.512244 4.289398 4.633363 12.901376 2.575429 17 C 5.488155 3.708500 4.706835 12.195251 2.545518 18 C 1.375774 5.972035 7.737524 6.862068 4.427308 19 C 6.842443 5.211717 5.176937 14.199021 3.864644 20 C 6.823317 4.731894 5.241012 13.549749 3.840560 21 C 6.034881 2.196816 1.321802 12.236009 3.590121 22 C 2.312933 6.458269 7.927798 7.773209 4.804139 23 C 7.385944 5.372561 5.440129 14.471858 4.330072 24 C 2.450605 6.680057 8.580313 5.392702 5.532510 25 C 6.384506 1.323087 1.352011 11.690918 4.115689 26 C 3.739415 7.861154 9.653413 4.830702 6.822490 27 C 2.824108 6.474446 8.554430 4.833491 5.585278 28 C 4.872731 8.713927 10.574425 3.508789 7.918002 29 C 4.208616 7.481651 9.577882 3.511396 6.876247 30 C 5.065917 8.548976 10.544574 2.591321 7.946816 31 C 6.460888 9.677946 11.679391 1.162226 9.263442 32 H 3.327503 4.964100 6.078910 10.930898 2.143352 33 H 2.938289 2.724913 4.166426 9.406289 2.157392 34 H 4.033124 3.299797 3.917393 11.065418 2.192924 35 H 2.781686 5.276704 7.148638 9.291632 2.821198 36 H 4.054895 5.497565 6.954003 11.043157 2.762617 37 H 3.255142 6.380666 7.965201 10.132165 3.498290 38 H 3.768583 1.929496 4.057502 9.674563 1.931998 39 H 5.257670 3.566161 4.957496 11.490980 2.703490 40 H 7.575243 6.042996 5.723364 15.039006 4.727938 41 H 7.566268 5.314559 5.836406 13.961736 4.710895 42 H 6.384206 3.225917 2.150316 12.845323 3.996793 43 H 3.356427 7.315093 8.668777 7.745563 5.823345 44 H 7.090821 2.102299 2.147998 11.852347 4.950901 45 H 4.102824 8.278093 9.914096 5.632544 7.118181 46 H 2.440301 5.727213 7.887384 5.655249 4.797792 47 H 5.840379 9.665790 11.451772 3.488294 8.899701 48 H 4.838611 7.615395 9.771123 3.493145 7.201125 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835544 4.483664 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426039 5.897963 4.273205 2.218127 19 C 4.437574 4.399697 2.449942 4.853226 5.820330 20 C 4.735576 4.805625 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598410 6.105730 5.422874 22 C 3.911294 4.562973 6.182748 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184279 6.521188 24 C 4.933703 5.541841 7.031338 5.322300 3.580264 25 C 5.633432 3.472645 4.210867 6.556345 6.140181 26 C 6.164225 6.683958 8.327730 6.595175 4.727005 27 C 5.209025 5.782266 7.038317 5.364751 4.114001 28 C 7.353667 7.807376 9.428242 7.668032 5.973051 29 C 6.570416 7.048095 8.306543 6.634701 5.499055 30 C 7.533870 7.971803 9.424638 7.690685 6.301444 31 C 8.907997 9.292679 10.722738 8.996099 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832355 4.230107 3.105963 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736254 3.770821 3.740951 39 H 3.745767 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634578 6.461601 41 H 5.618418 5.715291 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604073 43 H 4.946264 5.440434 7.184151 5.796168 3.496988 44 H 6.482181 4.455503 5.010326 7.272175 6.979242 45 H 6.352369 6.866913 8.598710 6.902055 4.858290 46 H 4.551366 5.175715 6.187512 4.603162 3.701595 47 H 8.295137 8.713917 10.414657 8.643534 6.871710 48 H 7.033059 7.476914 8.553823 6.964517 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631427 6.808189 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289151 6.805320 4.477671 4.968742 22 C 6.647586 7.285150 1.372732 7.999155 8.549683 23 C 2.367948 2.385952 8.638688 1.386738 1.385789 24 C 7.903127 7.785802 1.469627 9.254270 9.154414 25 C 4.860636 4.329584 7.236778 5.528381 5.054232 26 C 9.117124 9.144847 2.510091 10.482226 10.509846 27 C 8.096656 7.560308 2.478797 9.398640 8.932490 28 C 10.309851 10.136088 3.778534 11.667603 11.514243 29 C 9.415954 8.726873 3.758258 10.700782 10.088623 30 C 10.449937 9.954940 4.270775 11.773044 11.329248 31 C 11.794315 11.171397 5.699849 13.102922 12.535935 32 H 2.737396 3.839849 4.307184 3.962917 4.804892 33 H 4.134195 4.488568 3.601253 5.466090 5.744531 34 H 2.891740 4.130849 4.753265 4.170994 5.125713 35 H 4.567333 3.837771 4.079396 5.587906 4.993007 36 H 3.379391 2.987601 5.339378 4.159432 3.834427 37 H 4.550626 4.618769 4.296383 5.510379 5.565371 38 H 4.019972 2.912291 4.911659 5.076965 4.231234 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865558 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642320 4.776940 7.076955 4.328116 5.335282 43 H 7.565514 8.324500 2.218383 8.906209 9.575593 44 H 5.748817 4.880645 7.944464 6.311237 5.510760 45 H 9.243487 9.539278 2.743504 10.610732 10.878089 46 H 7.329152 6.596418 2.663010 8.586564 7.957581 47 H 11.243777 11.168062 4.655573 12.610184 12.544847 48 H 9.753668 8.807055 4.626348 10.983838 10.135792 21 22 23 24 25 21 C 0.000000 22 C 6.858908 0.000000 23 C 5.029452 8.838364 0.000000 24 C 7.792687 2.538748 9.790578 0.000000 25 C 2.086392 7.652501 5.590153 7.922775 0.000000 26 C 8.851489 3.030383 11.093135 1.402083 9.054773 27 C 7.932778 3.772498 9.743924 1.401797 7.706169 28 C 9.882292 4.412786 12.194789 2.423614 9.871162 29 C 9.065739 4.954891 10.976517 2.423714 8.645697 30 C 9.984379 5.218405 12.147791 2.801384 9.689577 31 C 11.207901 6.623960 13.417128 4.230478 10.762028 32 H 4.929253 4.214137 4.829345 5.685352 6.023690 33 H 3.208717 3.810420 6.127884 4.617415 3.868192 34 H 2.646815 4.573976 5.115601 6.012490 4.133025 35 H 6.381465 4.856448 5.739531 4.877831 6.504310 36 H 6.127305 5.779525 4.326226 6.384548 6.556114 37 H 6.989258 4.637759 5.936941 5.353159 7.576929 38 H 3.679766 5.651087 5.130347 5.594542 3.147515 39 H 4.684810 7.266111 3.374203 7.405885 4.285863 40 H 4.982230 8.499907 2.161475 9.969968 6.270096 41 H 5.760722 9.423305 2.143365 9.828749 5.529080 42 H 1.081261 6.923728 5.118590 8.181020 3.146171 43 H 7.594851 1.080574 9.809187 2.948013 8.457035 44 H 3.131719 8.474577 6.179281 8.489497 1.081295 45 H 9.020192 2.735104 11.339441 2.163379 9.450548 46 H 7.311512 4.032207 8.834458 2.144710 6.977862 47 H 10.745469 5.075568 13.187409 3.407525 10.794308 48 H 9.379904 5.896470 11.127635 3.407679 8.730664 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806678 6.132904 8.072652 7.511251 8.386435 33 H 5.708272 4.907731 6.802918 6.144408 6.995928 34 H 7.046355 6.460845 8.261851 7.767117 8.585660 35 H 6.210584 4.666884 7.148833 5.851409 7.000142 36 H 7.675804 6.348618 8.731769 7.586157 8.698045 37 H 6.506440 5.547176 7.602812 6.796301 7.734603 38 H 6.923538 5.233992 7.772252 6.307223 7.508870 39 H 8.794304 7.001020 9.677537 8.075049 9.362675 40 H 11.139096 10.223009 12.373530 11.552593 12.568862 41 H 11.209046 9.477007 12.140739 10.555265 11.848425 42 H 9.171635 8.483513 10.283685 9.673166 10.517175 43 H 2.924596 4.318390 4.259795 5.319255 5.300338 44 H 9.620342 8.122329 10.324563 8.939305 10.016394 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311696 3.267959 0.000000 34 H 9.946142 2.606811 1.780840 0.000000 35 H 8.241635 3.058889 4.236007 4.729364 0.000000 36 H 9.976019 2.501622 4.708847 4.530438 1.776864 37 H 9.043406 2.479587 4.850440 4.872739 1.774776 38 H 8.674148 4.031669 2.578970 3.457737 3.465978 39 H 10.510395 4.294651 4.522941 4.587784 3.518083 40 H 13.925512 4.492717 6.144089 4.650081 6.463204 41 H 12.992155 5.782401 6.599056 6.127678 5.550946 42 H 11.787501 4.886534 3.596468 2.547343 6.813421 43 H 6.635373 5.148400 4.650949 5.354872 5.913585 44 H 10.991127 6.956144 4.760828 5.185097 7.101443 45 H 4.581251 6.840230 5.913461 7.066187 6.677289 46 H 4.599561 5.560275 4.419225 5.953873 3.807358 47 H 2.671930 8.952780 7.692730 9.102634 8.169150 48 H 2.674015 8.039526 6.635818 8.292846 6.068437 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971416 4.806462 0.000000 39 H 3.124497 4.674994 2.428618 0.000000 40 H 4.971080 6.163842 6.053538 4.949664 0.000000 41 H 4.496163 6.265519 4.783759 2.503055 4.297202 42 H 6.390815 7.161700 4.508390 5.347540 4.611214 43 H 6.816813 5.600647 6.644500 8.326988 9.338626 44 H 7.239403 8.323882 3.672626 4.672844 7.087213 45 H 7.988894 6.719526 7.451205 9.300774 11.178521 46 H 5.513863 4.932390 4.323047 5.981050 9.463452 47 H 9.719140 8.517674 8.802963 10.735903 13.278241 48 H 7.830214 7.208918 6.394229 8.049114 11.893659 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468449 7.587736 0.000000 44 H 5.796660 4.162824 9.281042 0.000000 45 H 11.648577 9.217374 2.265009 10.098813 0.000000 46 H 8.456089 7.926503 4.785225 7.369415 4.294129 47 H 13.192798 11.099767 4.712146 11.254622 2.455969 48 H 10.498173 10.077440 6.340720 8.904261 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757829 0.0627618 0.0597915 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08885 -24.81988 -24.80719 -19.23041 -14.50846 Alpha occ. eigenvalues -- -14.44330 -14.41337 -14.40407 -14.40269 -10.34311 Alpha occ. eigenvalues -- -10.33869 -10.32775 -10.31887 -10.31463 -10.29720 Alpha occ. eigenvalues -- -10.29573 -10.29191 -10.28812 -10.28386 -10.28143 Alpha occ. eigenvalues -- -10.27495 -10.27136 -10.26745 -10.26568 -10.26462 Alpha occ. eigenvalues -- -10.26120 -10.26101 -10.26007 -10.25509 -10.25420 Alpha occ. eigenvalues -- -10.22935 -8.05748 -5.99441 -5.99083 -5.98820 Alpha occ. eigenvalues -- -1.27659 -1.26815 -1.13328 -1.07078 -1.01226 Alpha occ. eigenvalues -- -0.94925 -0.93685 -0.91031 -0.90718 -0.88621 Alpha occ. eigenvalues -- -0.85602 -0.83946 -0.82665 -0.80052 -0.79328 Alpha occ. eigenvalues -- -0.79221 -0.77386 -0.75573 -0.69891 -0.68179 Alpha occ. eigenvalues -- -0.66477 -0.66383 -0.66253 -0.64977 -0.63104 Alpha occ. eigenvalues -- -0.62437 -0.61223 -0.59034 -0.58035 -0.57014 Alpha occ. eigenvalues -- -0.56457 -0.55968 -0.54286 -0.53881 -0.52025 Alpha occ. eigenvalues -- -0.51672 -0.50770 -0.49930 -0.49464 -0.48907 Alpha occ. eigenvalues -- -0.48488 -0.47766 -0.47006 -0.46673 -0.46108 Alpha occ. eigenvalues -- -0.45722 -0.45381 -0.45122 -0.44815 -0.44307 Alpha occ. eigenvalues -- -0.43248 -0.42121 -0.41830 -0.40986 -0.40657 Alpha occ. eigenvalues -- -0.39435 -0.39045 -0.38742 -0.38078 -0.37965 Alpha occ. eigenvalues -- -0.37735 -0.37683 -0.37303 -0.36639 -0.36277 Alpha occ. eigenvalues -- -0.34559 -0.34167 -0.31985 -0.31455 -0.30836 Alpha occ. eigenvalues -- -0.30560 -0.29801 -0.29149 -0.28768 -0.28471 Alpha occ. eigenvalues -- -0.27912 -0.26419 -0.24272 Alpha virt. eigenvalues -- -0.06335 -0.03017 -0.01612 -0.01285 -0.00540 Alpha virt. eigenvalues -- -0.00020 0.01209 0.04045 0.04166 0.04719 Alpha virt. eigenvalues -- 0.08198 0.08714 0.10069 0.10911 0.11338 Alpha virt. eigenvalues -- 0.12320 0.12804 0.13060 0.13914 0.14737 Alpha virt. eigenvalues -- 0.14854 0.15243 0.15572 0.15788 0.16963 Alpha virt. eigenvalues -- 0.17327 0.17594 0.17857 0.18635 0.18788 Alpha virt. eigenvalues -- 0.19164 0.20035 0.20351 0.21156 0.21502 Alpha virt. eigenvalues -- 0.21962 0.22277 0.22928 0.23892 0.24587 Alpha virt. eigenvalues -- 0.25262 0.25614 0.26250 0.27160 0.27905 Alpha virt. eigenvalues -- 0.29293 0.30274 0.30495 0.31185 0.32458 Alpha virt. eigenvalues -- 0.33452 0.33796 0.34705 0.35696 0.36984 Alpha virt. eigenvalues -- 0.37823 0.38486 0.39102 0.40472 0.41321 Alpha virt. eigenvalues -- 0.43816 0.44153 0.45220 0.45514 0.48559 Alpha virt. eigenvalues -- 0.49213 0.50438 0.50983 0.51392 0.52210 Alpha virt. eigenvalues -- 0.52495 0.53021 0.53257 0.53981 0.54633 Alpha virt. eigenvalues -- 0.54700 0.55057 0.55314 0.55531 0.56904 Alpha virt. eigenvalues -- 0.57522 0.57926 0.58120 0.58756 0.58960 Alpha virt. eigenvalues -- 0.59266 0.59713 0.59924 0.60426 0.61113 Alpha virt. eigenvalues -- 0.61369 0.61673 0.62420 0.62790 0.63379 Alpha virt. eigenvalues -- 0.64413 0.65259 0.65733 0.66215 0.66373 Alpha virt. eigenvalues -- 0.66711 0.67092 0.67212 0.67434 0.68319 Alpha virt. eigenvalues -- 0.69150 0.70602 0.71823 0.72048 0.73145 Alpha virt. eigenvalues -- 0.73871 0.74229 0.75156 0.75364 0.76259 Alpha virt. eigenvalues -- 0.77394 0.77895 0.78813 0.79030 0.79519 Alpha virt. eigenvalues -- 0.79748 0.80331 0.80536 0.81185 0.81631 Alpha virt. eigenvalues -- 0.82524 0.82911 0.83171 0.83484 0.84073 Alpha virt. eigenvalues -- 0.84458 0.85052 0.85746 0.86368 0.86789 Alpha virt. eigenvalues -- 0.87603 0.88111 0.88452 0.88855 0.89212 Alpha virt. eigenvalues -- 0.89515 0.90283 0.90779 0.91200 0.91963 Alpha virt. eigenvalues -- 0.93095 0.94214 0.94642 0.95537 0.95973 Alpha virt. eigenvalues -- 0.96112 0.96633 0.98163 0.98694 0.99338 Alpha virt. eigenvalues -- 1.00014 1.00415 1.00986 1.02400 1.03174 Alpha virt. eigenvalues -- 1.04380 1.05586 1.05946 1.07900 1.09758 Alpha virt. eigenvalues -- 1.11101 1.12595 1.13449 1.14188 1.14647 Alpha virt. eigenvalues -- 1.15779 1.16284 1.17251 1.17708 1.18489 Alpha virt. eigenvalues -- 1.19199 1.19804 1.21720 1.22523 1.22664 Alpha virt. eigenvalues -- 1.23425 1.23807 1.25764 1.26222 1.28258 Alpha virt. eigenvalues -- 1.28768 1.29120 1.30537 1.31364 1.32086 Alpha virt. eigenvalues -- 1.33227 1.33642 1.34706 1.35509 1.36412 Alpha virt. eigenvalues -- 1.37143 1.37564 1.37810 1.38196 1.38436 Alpha virt. eigenvalues -- 1.38795 1.39441 1.39963 1.40593 1.41972 Alpha virt. eigenvalues -- 1.43432 1.43661 1.44103 1.45080 1.45814 Alpha virt. eigenvalues -- 1.47173 1.48015 1.49107 1.50008 1.50555 Alpha virt. eigenvalues -- 1.52108 1.52331 1.53223 1.54016 1.55442 Alpha virt. eigenvalues -- 1.57533 1.58975 1.60451 1.63163 1.63734 Alpha virt. eigenvalues -- 1.65227 1.66160 1.68440 1.69417 1.71073 Alpha virt. eigenvalues -- 1.72423 1.73985 1.75439 1.75948 1.76071 Alpha virt. eigenvalues -- 1.76954 1.77467 1.78119 1.78784 1.80366 Alpha virt. eigenvalues -- 1.80863 1.81006 1.81564 1.82082 1.82399 Alpha virt. eigenvalues -- 1.82549 1.83612 1.85376 1.86147 1.86735 Alpha virt. eigenvalues -- 1.87697 1.89002 1.89944 1.90502 1.91662 Alpha virt. eigenvalues -- 1.92025 1.92642 1.93197 1.93916 1.94027 Alpha virt. eigenvalues -- 1.94500 1.94704 1.95702 1.96413 1.97206 Alpha virt. eigenvalues -- 1.97500 1.98505 1.98640 1.98911 2.00703 Alpha virt. eigenvalues -- 2.01256 2.01508 2.03609 2.04382 2.05795 Alpha virt. eigenvalues -- 2.05925 2.06839 2.06871 2.07457 2.09024 Alpha virt. eigenvalues -- 2.09167 2.10447 2.11278 2.11933 2.12873 Alpha virt. eigenvalues -- 2.13103 2.13540 2.15067 2.15909 2.16982 Alpha virt. eigenvalues -- 2.18261 2.19096 2.20798 2.22114 2.22905 Alpha virt. eigenvalues -- 2.23556 2.24697 2.25270 2.26372 2.26665 Alpha virt. eigenvalues -- 2.27598 2.28050 2.28563 2.29199 2.30300 Alpha virt. eigenvalues -- 2.30570 2.31596 2.31711 2.32778 2.33832 Alpha virt. eigenvalues -- 2.35425 2.35861 2.36566 2.37711 2.38635 Alpha virt. eigenvalues -- 2.39432 2.40543 2.40708 2.41635 2.42064 Alpha virt. eigenvalues -- 2.42905 2.44594 2.46015 2.46462 2.47559 Alpha virt. eigenvalues -- 2.48529 2.49728 2.49847 2.50782 2.51047 Alpha virt. eigenvalues -- 2.51774 2.53341 2.54633 2.55097 2.56330 Alpha virt. eigenvalues -- 2.57721 2.57916 2.58554 2.59190 2.59410 Alpha virt. eigenvalues -- 2.59714 2.60155 2.61064 2.61955 2.62189 Alpha virt. eigenvalues -- 2.62413 2.64829 2.65633 2.66552 2.67047 Alpha virt. eigenvalues -- 2.68285 2.69316 2.69820 2.69974 2.70832 Alpha virt. eigenvalues -- 2.72720 2.73844 2.76110 2.76771 2.77015 Alpha virt. eigenvalues -- 2.78145 2.79422 2.80411 2.81302 2.83734 Alpha virt. eigenvalues -- 2.84237 2.84965 2.85494 2.87890 2.89791 Alpha virt. eigenvalues -- 2.90696 2.92332 2.92526 2.94997 2.95507 Alpha virt. eigenvalues -- 2.97598 2.99241 3.02578 3.05495 3.06272 Alpha virt. eigenvalues -- 3.06856 3.08161 3.09999 3.11674 3.14009 Alpha virt. eigenvalues -- 3.15113 3.19507 3.20149 3.20886 3.21140 Alpha virt. eigenvalues -- 3.25367 3.27015 3.28438 3.31915 3.33045 Alpha virt. eigenvalues -- 3.37100 3.37843 3.40373 3.41825 3.47016 Alpha virt. eigenvalues -- 3.48161 3.49018 3.49463 3.51410 3.53633 Alpha virt. eigenvalues -- 3.55751 3.57832 3.58578 3.79747 3.81302 Alpha virt. eigenvalues -- 3.85636 3.98319 4.04677 4.08217 4.09428 Alpha virt. eigenvalues -- 4.10420 4.11866 4.16069 4.16560 4.17552 Alpha virt. eigenvalues -- 4.19510 4.21149 4.24431 4.30607 4.34034 Alpha virt. eigenvalues -- 4.38067 4.38934 4.43306 4.44629 4.45048 Alpha virt. eigenvalues -- 4.45997 4.50214 4.54798 4.61310 4.65977 Alpha virt. eigenvalues -- 4.66122 4.77930 4.88622 4.93172 5.33950 Alpha virt. eigenvalues -- 5.72865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.351254 -0.000064 -0.000000 0.000004 0.000019 -0.082528 2 F -0.000064 9.104884 -0.000001 0.000014 -0.000497 -0.000001 3 F -0.000000 -0.000001 9.079057 0.000000 -0.000000 -0.000000 4 O 0.000004 0.000014 0.000000 8.221010 -0.005581 0.003577 5 N 0.000019 -0.000497 -0.000000 -0.005581 6.779829 0.000007 6 N -0.082528 -0.000001 -0.000000 0.003577 0.000007 6.885027 7 N -0.000002 -0.000003 -0.000000 -0.018752 0.259174 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.075252 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001995 0.000929 0.000000 0.227945 -0.037825 -0.003289 11 C -0.066500 -0.006447 -0.000000 -0.065483 0.003874 -0.064808 12 C 0.002481 -0.003754 -0.000000 -0.044409 0.228080 -0.003622 13 C -0.000212 -0.059290 0.000021 -0.056284 -0.009768 0.000032 14 C 0.003313 0.000096 -0.000000 -0.003433 -0.000084 -0.006370 15 C 0.292339 -0.000019 0.000000 -0.003576 0.000328 0.440923 16 C -0.000066 0.271344 0.003398 0.003106 -0.000184 -0.000001 17 C 0.000004 0.002995 0.003265 -0.007820 0.001024 0.000002 18 C -0.091740 0.000000 -0.000000 0.000313 -0.000005 0.432891 19 C -0.000001 -0.037126 -0.037421 -0.000051 -0.000041 0.000000 20 C -0.000000 -0.000019 -0.041302 0.000955 -0.000001 0.000000 21 C -0.000001 0.000065 0.000000 -0.000233 0.377705 -0.000000 22 C 0.319907 0.000000 0.000000 -0.000010 -0.000001 -0.111660 23 C -0.000000 0.002562 0.289093 -0.000016 0.000015 0.000000 24 C 0.002798 0.000000 -0.000000 0.000016 -0.000000 -0.067818 25 C 0.000000 -0.000000 0.000000 0.000282 -0.111006 -0.000000 26 C 0.000261 0.000000 0.000000 0.000000 0.000000 0.004816 27 C 0.000156 -0.000000 0.000000 -0.000072 0.000000 -0.008269 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000114 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000805 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000817 0.013908 0.000000 0.003229 -0.000017 0.003824 33 H -0.001684 0.000151 0.000000 -0.000452 -0.037379 0.002022 34 H 0.001512 0.012643 0.000000 0.003532 -0.034409 0.000156 35 H 0.000236 -0.000002 -0.000000 0.007525 -0.000002 0.007113 36 H -0.000186 0.000008 0.000000 -0.000368 -0.000001 0.000256 37 H 0.001119 -0.000000 0.000000 0.000201 0.000001 -0.000331 38 H 0.000013 0.000002 0.000000 0.287840 -0.008822 0.000028 39 H 0.000000 -0.000020 -0.000021 0.020731 0.000052 -0.000000 40 H 0.000000 -0.000438 -0.001583 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000951 0.000004 -0.000001 0.000000 42 H -0.000000 0.000367 0.000000 0.000002 -0.043467 -0.000000 43 H -0.029798 0.000000 -0.000000 -0.000000 0.000000 0.003944 44 H 0.000000 -0.000000 0.000000 0.000005 0.005044 -0.000000 45 H -0.000036 0.000000 0.000000 0.000000 -0.000000 0.000011 46 H 0.000121 -0.000000 -0.000000 0.000321 -0.000000 0.016627 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 -0.001995 -0.066500 0.002481 2 F -0.000003 0.000002 0.000000 0.000929 -0.006447 -0.003754 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018752 -0.000017 -0.000000 0.227945 -0.065483 -0.044409 5 N 0.259174 -0.075252 0.000000 -0.037825 0.003874 0.228080 6 N 0.000003 0.000000 -0.000000 -0.003289 -0.064808 -0.003622 7 N 6.841972 -0.063174 -0.000000 0.000020 -0.000003 -0.058441 8 N -0.063174 6.736769 0.000000 -0.000184 0.000001 0.005319 9 N -0.000000 0.000000 6.716106 -0.000000 0.000000 0.000000 10 C 0.000020 -0.000184 -0.000000 4.954972 0.346591 0.336525 11 C -0.000003 0.000001 0.000000 0.346591 5.169383 -0.055094 12 C -0.058441 0.005319 0.000000 0.336525 -0.055094 5.070183 13 C -0.001167 -0.000396 -0.000000 0.280930 -0.069141 -0.070232 14 C -0.000001 -0.000000 -0.000000 -0.046551 0.355292 0.005358 15 C -0.000023 -0.000000 0.000000 -0.040610 0.320510 -0.008280 16 C -0.000030 -0.000055 0.000000 -0.050527 -0.000217 -0.004608 17 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0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000169 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000100 -0.000000 -0.000000 0.000000 0.000000 43 H 0.474290 -0.000000 0.002461 -0.000009 -0.000001 0.000000 44 H -0.000000 0.502620 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002461 -0.000000 0.547288 -0.000134 -0.004335 0.000015 46 H -0.000009 -0.000000 -0.000134 0.512461 0.000014 -0.004093 47 H -0.000001 0.000000 -0.004335 0.000014 0.523090 -0.000135 48 H 0.000000 0.000000 0.000015 -0.004093 -0.000135 0.522096 Mulliken charges: 1 1 S 0.300073 2 F -0.302289 3 F -0.293554 4 O -0.574052 5 N -0.290811 6 N -0.453241 7 N -0.322895 8 N -0.495831 9 N -0.507902 10 C 0.216899 11 C -0.152569 12 C -0.113283 13 C -0.016698 14 C -0.381946 15 C 0.031041 16 C 0.339635 17 C -0.147252 18 C 0.259470 19 C -0.241324 20 C -0.189462 21 C 0.277378 22 C -0.395754 23 C 0.365722 24 C 0.047543 25 C 0.212292 26 C -0.153065 27 C -0.142974 28 C -0.116006 29 C -0.109792 30 C 0.037917 31 C 0.269756 32 H 0.157637 33 H 0.197482 34 H 0.174792 35 H 0.172042 36 H 0.144017 37 H 0.143280 38 H 0.351055 39 H 0.163013 40 H 0.173849 41 H 0.162232 42 H 0.186863 43 H 0.191926 44 H 0.170094 45 H 0.147278 46 H 0.172778 47 H 0.166878 48 H 0.167759 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.300073 2 F -0.302289 3 F -0.293554 4 O -0.222996 5 N -0.290811 6 N -0.453241 7 N -0.322895 8 N -0.495831 9 N -0.507902 10 C 0.216899 11 C 0.005068 12 C 0.258991 13 C -0.016698 14 C 0.077393 15 C 0.031041 16 C 0.339635 17 C 0.015761 18 C 0.259470 19 C -0.067475 20 C -0.027230 21 C 0.464241 22 C -0.203828 23 C 0.365722 24 C 0.047543 25 C 0.382386 26 C -0.005787 27 C 0.029804 28 C 0.050872 29 C 0.057967 30 C 0.037917 31 C 0.269756 Electronic spatial extent (au): = 17347.4091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8693 Y= -2.8912 Z= 4.4707 Tot= 7.2150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.5060 YY= -189.8262 ZZ= -166.8217 XY= -4.6460 XZ= 23.7689 YZ= -5.6706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.1214 YY= 10.5584 ZZ= 33.5629 XY= -4.6460 XZ= 23.7689 YZ= -5.6706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -566.3098 YYY= 14.7129 ZZZ= -42.6455 XYY= 9.6969 XXY= -130.6907 XXZ= 203.8753 XZZ= -27.4743 YZZ= 16.1954 YYZ= -37.5455 XYZ= 22.4791 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24825.9838 YYYY= -2968.3929 ZZZZ= -1945.6273 XXXY= -635.7560 XXXZ= 1524.6501 YYYX= 347.1563 YYYZ= 46.0045 ZZZX= 30.1983 ZZZY= 150.4389 XXYY= -3856.4222 XXZZ= -3351.6747 YYZZ= -812.5867 XXYZ= 82.5863 YYXZ= 53.1586 ZZXY= -39.9608 N-N= 3.096818949362D+03 E-N=-1.039333518363D+04 KE= 1.781226437299D+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=carbontetrachloride)\\gaussian input\ \0,1\S,0.7419486118,-1.7226696842,2.5718603563\F,-3.5632113888,-1.0790 252189,1.7511545477\F,-7.003422394,-1.0859050811,-1.4151623519\O,-0.86 10481018,0.2618132134,-1.2671957093\N,-2.1074151679,2.0324026993,0.712 5482731\N,1.5429957422,-1.0313520631,0.2404322793\N,-1.8032098376,2.73 01843617,-0.4012302842\N,-3.4866444333,3.7316953746,0.71366361\N,8.625 0176288,0.9791011228,-1.6668339544\C,-1.5484904002,-0.2196708478,-0.14 35628747\C,-0.8885906595,-1.5746675465,0.2601309323\C,-1.4106972911,0. 7994879755,1.0103154025\C,-3.0274948173,-0.4558158375,-0.4722497952\C, -0.8018086641,-2.5232904955,-0.9365327455\C,0.4728555235,-1.3979967682 ,0.874658243\C,-3.9618739589,-0.8711075986,0.4761511421\C,-3.506023182 1,-0.2664244242,-1.7700751384\C,2.6424288008,-0.9778455472,1.065742484 1\C,-5.2990274148,-1.0894582934,0.1917183334\C,-4.8394724938,-0.473305 6753,-2.1069793768\C,-3.1138864457,2.6402959727,1.3594652161\C,2.39389 20747,-1.3200564106,2.3716955026\C,-5.7160820732,-0.8816359965,-1.1143 899509\C,3.9354104915,-0.5682086971,0.4998811539\C,-2.6600009902,3.737 3782305,-0.3561778469\C,5.1185009914,-0.6100772361,1.2511337765\C,3.99 3885822,-0.1212140175,-0.8274508587\C,6.3245200347,-0.2128347885,0.699 3019902\C,5.1955684128,0.277650386,-1.389804917\C,6.3704743372,0.23531 81798,-0.6281965092\C,7.6135755201,0.6454380984,-1.2016199287\H,-1.537 1008752,-2.0178118358,1.0228500679\H,-0.3498522935,1.0242473333,1.1488 278352\H,-1.8200870346,0.4055989349,1.940708468\H,-0.1391403207,-2.106 8488824,-1.6964474876\H,-1.7901709634,-2.6802271549,-1.3761649732\H,-0 .4067901537,-3.4919721016,-0.6195871886\H,-1.0406278905,1.2195205499,- 1.3282236724\H,-2.7955230904,0.0448157102,-2.5276381877\H,-5.988119865 9,-1.4099924295,0.9637849051\H,-5.1998332939,-0.3234453286,-3.11836677 71\H,-3.5305218787,2.262040151,2.2827541867\H,3.0764629188,-1.35237432 09,3.2087692943\H,-2.6792249506,4.4999013118,-1.1225902331\H,5.1040151 658,-0.9635960081,2.2770253117\H,3.078089127,-0.0914522324,-1.40733821 54\H,7.2353801644,-0.249786575,1.2873054672\H,5.2319679578,0.623995491 1,-2.417285802\\Version=ES64L-G16RevA.03\HF=-1793.7419649\RMSD=6.512e- 09\RMSF=6.699e-07\Dipole=-1.9157237,-1.1375022,1.7589245\Quadrupole=-3 2.8031428,7.849917,24.9532258,-3.4541699,17.6715793,-4.2159846\PG=C01 [X(C22H17F2N5O1S1)]\\@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 17 hours 26 minutes 21.6 seconds. Elapsed time: 0 days 4 hours 21 minutes 55.0 seconds. File lengths (MBytes): RWF= 305 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 25 10:23:20 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-100050.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7419486118,-1.7226696842,2.5718603563 F,0,-3.5632113888,-1.0790252189,1.7511545477 F,0,-7.003422394,-1.0859050811,-1.4151623519 O,0,-0.8610481018,0.2618132134,-1.2671957093 N,0,-2.1074151679,2.0324026993,0.7125482731 N,0,1.5429957422,-1.0313520631,0.2404322793 N,0,-1.8032098376,2.7301843617,-0.4012302842 N,0,-3.4866444333,3.7316953746,0.71366361 N,0,8.6250176288,0.9791011228,-1.6668339544 C,0,-1.5484904002,-0.2196708478,-0.1435628747 C,0,-0.8885906595,-1.5746675465,0.2601309323 C,0,-1.4106972911,0.7994879755,1.0103154025 C,0,-3.0274948173,-0.4558158375,-0.4722497952 C,0,-0.8018086641,-2.5232904955,-0.9365327455 C,0,0.4728555235,-1.3979967682,0.874658243 C,0,-3.9618739589,-0.8711075986,0.4761511421 C,0,-3.5060231821,-0.2664244242,-1.7700751384 C,0,2.6424288008,-0.9778455472,1.0657424841 C,0,-5.2990274148,-1.0894582934,0.1917183334 C,0,-4.8394724938,-0.4733056753,-2.1069793768 C,0,-3.1138864457,2.6402959727,1.3594652161 C,0,2.3938920747,-1.3200564106,2.3716955026 C,0,-5.7160820732,-0.8816359965,-1.1143899509 C,0,3.9354104915,-0.5682086971,0.4998811539 C,0,-2.6600009902,3.7373782305,-0.3561778469 C,0,5.1185009914,-0.6100772361,1.2511337765 C,0,3.993885822,-0.1212140175,-0.8274508587 C,0,6.3245200347,-0.2128347885,0.6993019902 C,0,5.1955684128,0.277650386,-1.389804917 C,0,6.3704743372,0.2353181798,-0.6281965092 C,0,7.6135755201,0.6454380984,-1.2016199287 H,0,-1.5371008752,-2.0178118358,1.0228500679 H,0,-0.3498522935,1.0242473333,1.1488278352 H,0,-1.8200870346,0.4055989349,1.940708468 H,0,-0.1391403207,-2.1068488824,-1.6964474876 H,0,-1.7901709634,-2.6802271549,-1.3761649732 H,0,-0.4067901537,-3.4919721016,-0.6195871886 H,0,-1.0406278905,1.2195205499,-1.3282236724 H,0,-2.7955230904,0.0448157102,-2.5276381877 H,0,-5.9881198659,-1.4099924295,0.9637849051 H,0,-5.1998332939,-0.3234453286,-3.1183667771 H,0,-3.5305218787,2.262040151,2.2827541867 H,0,3.0764629188,-1.3523743209,3.2087692943 H,0,-2.6792249506,4.4999013118,-1.1225902331 H,0,5.1040151658,-0.9635960081,2.2770253117 H,0,3.078089127,-0.0914522324,-1.4073382154 H,0,7.2353801644,-0.249786575,1.2873054672 H,0,5.2319679578,0.6239954911,-2.417285802 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7488 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.712 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.352 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3377 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4025 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9763 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3491 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4471 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.342 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2969 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3758 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3231 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3218 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.352 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1622 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5603 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5457 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5334 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5295 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5041 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0948 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0932 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0901 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3946 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3961 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0909 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0931 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0931 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3844 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3908 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0842 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3727 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4696 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3867 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0834 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3858 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0841 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0813 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0806 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4021 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4018 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0813 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3845 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0852 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3854 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0844 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4019 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0848 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4008 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0849 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4291 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.5041 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.2589 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.1318 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.4388 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.3761 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.1511 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.686 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.5714 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.3449 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.1494 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.7269 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9841 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.2481 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.3376 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.1114 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.7383 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.3336 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.9465 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.1242 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.4013 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.422 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.5485 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.6168 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.461 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.433 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.3037 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.1145 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.5949 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.2895 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.0422 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.6355 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.0764 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8996 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.709 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.4304 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.5863 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.929 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.4716 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.3117 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.0211 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.6672 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2496 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.635 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 120.1134 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6027 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.8779 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.5186 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.41 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.9711 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.6189 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4767 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.6096 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.9136 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.4868 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8293 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6826 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.1544 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.7903 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.0547 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.575 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.5185 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 121.9064 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.8539 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.3515 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.7947 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.8144 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6146 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5702 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.8575 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3312 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8096 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.8194 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.6781 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.5024 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.8493 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3714 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.7789 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.8753 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3607 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.764 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.8032 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.0148 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.182 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9424 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9759 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3682 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 179.1219 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2631 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.4796 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -160.1535 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -40.9792 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 80.6734 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 177.7145 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.1027 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.9983 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 62.3712 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -179.4391 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 120.045 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -120.5856 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -2.3958 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.4078 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.9787 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -177.6963 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 2.6903 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.3621 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -179.0493 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.1546 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.5528 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.2345 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.9281 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.5101 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.8949 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4698 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8434 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -51.9292 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 72.0101 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.5562 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -170.5661 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.6268 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.8069 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 68.189 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -167.8716 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.438 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 67.173 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -52.2484 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -172.6099 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -175.3053 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 65.2733 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -55.0882 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -54.7151 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -174.1366 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 65.502 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -176.7495 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 3.6357 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 65.2319 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -114.3829 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -55.7982 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 124.587 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.4287 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9563 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.779 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.0847 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.5302 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.7076 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.638 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.977 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.8457 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.63 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -70.7725 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -124.7902 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.8072 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.1715 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 172.426 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.0706 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.9087 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.7008 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2785 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.8591 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.3664 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2189 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.2738 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8521 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.16 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1276 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8603 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0167 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9769 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4637 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4965 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.125 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.5904 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.8062 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0908 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -174.0065 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 6.0389 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 6.3245 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -173.63 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9927 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0955 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0195 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9167 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9553 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1484 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.0838 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8125 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.6716 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.8117 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.2832 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.2335 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.7222 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.1631 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.2337 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.881 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.14 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9137 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.3839 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.3898 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0421 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.8907 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9253 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0075 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0565 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9623 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.7185 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.1873 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.1051 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9892 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9617 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0561 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 0.741949 -1.722670 2.571860 2 9 0 -3.563211 -1.079025 1.751155 3 9 0 -7.003422 -1.085905 -1.415162 4 8 0 -0.861048 0.261813 -1.267196 5 7 0 -2.107415 2.032403 0.712548 6 7 0 1.542996 -1.031352 0.240432 7 7 0 -1.803210 2.730184 -0.401230 8 7 0 -3.486644 3.731695 0.713664 9 7 0 8.625018 0.979101 -1.666834 10 6 0 -1.548490 -0.219671 -0.143563 11 6 0 -0.888591 -1.574668 0.260131 12 6 0 -1.410697 0.799488 1.010315 13 6 0 -3.027495 -0.455816 -0.472250 14 6 0 -0.801809 -2.523290 -0.936533 15 6 0 0.472856 -1.397997 0.874658 16 6 0 -3.961874 -0.871108 0.476151 17 6 0 -3.506023 -0.266424 -1.770075 18 6 0 2.642429 -0.977846 1.065742 19 6 0 -5.299027 -1.089458 0.191718 20 6 0 -4.839472 -0.473306 -2.106979 21 6 0 -3.113886 2.640296 1.359465 22 6 0 2.393892 -1.320056 2.371696 23 6 0 -5.716082 -0.881636 -1.114390 24 6 0 3.935410 -0.568209 0.499881 25 6 0 -2.660001 3.737378 -0.356178 26 6 0 5.118501 -0.610077 1.251134 27 6 0 3.993886 -0.121214 -0.827451 28 6 0 6.324520 -0.212835 0.699302 29 6 0 5.195568 0.277650 -1.389805 30 6 0 6.370474 0.235318 -0.628197 31 6 0 7.613576 0.645438 -1.201620 32 1 0 -1.537101 -2.017812 1.022850 33 1 0 -0.349852 1.024247 1.148828 34 1 0 -1.820087 0.405599 1.940708 35 1 0 -0.139140 -2.106849 -1.696447 36 1 0 -1.790171 -2.680227 -1.376165 37 1 0 -0.406790 -3.491972 -0.619587 38 1 0 -1.040628 1.219521 -1.328224 39 1 0 -2.795523 0.044816 -2.527638 40 1 0 -5.988120 -1.409992 0.963785 41 1 0 -5.199833 -0.323445 -3.118367 42 1 0 -3.530522 2.262040 2.282754 43 1 0 3.076463 -1.352374 3.208769 44 1 0 -2.679225 4.499901 -1.122590 45 1 0 5.104015 -0.963596 2.277025 46 1 0 3.078089 -0.091452 -1.407338 47 1 0 7.235380 -0.249787 1.287305 48 1 0 5.231968 0.623995 -2.417286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429700 0.000000 3 F 8.734563 4.675539 0.000000 4 O 4.609352 4.267314 6.290231 0.000000 5 N 5.067197 3.588736 6.182385 2.933906 0.000000 6 N 2.560303 5.325214 8.705471 3.118436 4.789049 7 N 5.928323 4.715977 6.529380 2.780363 1.349053 8 N 7.147307 4.921919 6.333159 4.780967 2.188577 9 N 9.349271 12.824643 15.766284 9.521536 11.043370 10 C 3.857284 2.896126 5.667769 1.402482 2.473289 11 C 2.832782 3.102001 6.358983 2.388754 3.834211 12 C 3.665186 2.951435 6.380927 2.403802 1.447121 13 C 5.008016 2.370424 4.134501 2.416696 2.905430 14 C 3.915738 4.115205 6.383978 2.805290 5.017810 15 C 1.748805 4.142442 7.825306 3.020233 4.295546 16 C 5.219492 1.351960 3.588067 3.733348 3.453299 17 C 6.246464 3.614229 3.609614 2.743687 3.661165 18 C 2.536726 6.244197 9.960372 4.387904 5.634479 19 C 6.523758 2.333454 2.342443 4.863129 4.494849 20 C 7.389500 4.108642 2.352991 4.132009 4.657515 21 C 5.947507 3.766784 6.059012 4.199025 1.342021 22 C 1.712040 5.994185 10.134330 5.132103 5.852651 23 C 7.483444 3.589591 1.337698 4.990208 4.985158 24 C 3.977949 7.619445 11.117260 5.178563 6.582108 25 C 7.068153 5.334265 6.576536 4.018176 2.086736 26 C 4.704933 8.708735 12.420812 6.546540 7.712758 27 C 4.969414 8.042159 11.055172 4.889833 6.650980 28 C 6.078748 9.981178 13.522842 7.464904 8.725755 29 C 6.287352 9.403320 12.274987 6.057878 7.799527 30 C 6.764199 10.298880 13.462023 7.259748 8.769363 31 C 8.189404 11.688166 14.720726 8.483555 10.004268 32 H 2.771391 2.348802 6.057477 3.301219 4.101924 33 H 3.280641 3.887445 7.436181 2.584530 2.072618 34 H 3.389971 2.297503 6.352434 3.351280 2.058501 35 H 4.375199 4.966553 6.945489 2.513159 5.177912 36 H 4.787008 3.935435 5.451731 3.087190 5.164518 37 H 3.825620 4.626632 7.066658 3.836229 5.931731 38 H 5.200454 4.596663 6.393549 0.976308 2.442041 39 H 6.453107 4.490037 4.496949 2.319051 3.863004 40 H 6.926579 2.570928 2.606772 5.836015 5.193561 41 H 8.345135 5.192463 2.595223 4.753359 5.457928 42 H 5.849402 3.383251 6.078187 4.871257 2.131552 43 H 2.448005 6.803281 11.093054 6.176071 6.675360 44 H 8.004610 6.337528 7.070043 4.613899 3.127819 45 H 4.437426 8.683932 12.658485 7.045929 7.964190 46 H 4.894123 7.420125 10.130443 3.957428 5.991171 47 H 6.781159 10.840312 14.517091 8.505255 9.634654 48 H 7.110463 9.880858 12.394869 6.211178 8.102223 6 7 8 9 10 6 N 0.000000 7 N 5.075232 0.000000 8 N 6.943187 2.253878 0.000000 9 N 7.604908 10.649694 12.646577 0.000000 10 C 3.219249 2.972023 4.483812 10.356528 0.000000 11 C 2.491624 4.450357 5.925628 10.037115 1.560273 12 C 3.559354 2.423658 3.604913 10.388213 1.545674 13 C 4.661388 3.413871 4.376352 11.801147 1.533380 14 C 3.018151 5.374788 7.004023 10.082913 2.548136 15 C 1.296870 4.883671 6.482075 8.863832 2.551679 16 C 5.512244 4.289398 4.633363 12.901376 2.575429 17 C 5.488155 3.708500 4.706835 12.195251 2.545518 18 C 1.375774 5.972035 7.737524 6.862068 4.427308 19 C 6.842443 5.211717 5.176937 14.199021 3.864644 20 C 6.823317 4.731894 5.241012 13.549749 3.840560 21 C 6.034881 2.196816 1.321802 12.236009 3.590121 22 C 2.312933 6.458269 7.927798 7.773209 4.804139 23 C 7.385944 5.372561 5.440129 14.471858 4.330072 24 C 2.450605 6.680057 8.580313 5.392702 5.532510 25 C 6.384506 1.323087 1.352011 11.690918 4.115689 26 C 3.739415 7.861154 9.653413 4.830702 6.822490 27 C 2.824108 6.474446 8.554430 4.833491 5.585278 28 C 4.872731 8.713927 10.574425 3.508789 7.918002 29 C 4.208616 7.481651 9.577882 3.511396 6.876247 30 C 5.065917 8.548976 10.544574 2.591321 7.946816 31 C 6.460888 9.677946 11.679391 1.162226 9.263442 32 H 3.327503 4.964100 6.078910 10.930898 2.143352 33 H 2.938289 2.724913 4.166426 9.406289 2.157392 34 H 4.033124 3.299797 3.917393 11.065418 2.192924 35 H 2.781686 5.276704 7.148638 9.291632 2.821198 36 H 4.054895 5.497565 6.954003 11.043157 2.762617 37 H 3.255142 6.380666 7.965201 10.132165 3.498290 38 H 3.768583 1.929496 4.057502 9.674563 1.931998 39 H 5.257670 3.566161 4.957496 11.490980 2.703490 40 H 7.575243 6.042996 5.723364 15.039006 4.727938 41 H 7.566268 5.314559 5.836406 13.961736 4.710895 42 H 6.384206 3.225917 2.150316 12.845323 3.996793 43 H 3.356427 7.315093 8.668777 7.745563 5.823345 44 H 7.090821 2.102299 2.147998 11.852347 4.950901 45 H 4.102824 8.278093 9.914096 5.632544 7.118181 46 H 2.440301 5.727213 7.887384 5.655249 4.797792 47 H 5.840379 9.665790 11.451772 3.488294 8.899701 48 H 4.838611 7.615395 9.771123 3.493145 7.201125 11 12 13 14 15 11 C 0.000000 12 C 2.544010 0.000000 13 C 2.522523 2.527414 0.000000 14 C 1.529516 3.898951 3.073059 0.000000 15 C 1.504125 2.897432 3.867081 2.484244 0.000000 16 C 3.160179 3.095920 1.394631 3.835544 4.483664 17 C 3.561487 3.641034 1.396141 3.619532 4.909842 18 C 3.670600 4.426039 5.897963 4.273205 2.218127 19 C 4.437574 4.399697 2.449942 4.853226 5.820330 20 C 4.735576 4.805625 2.440473 4.677084 6.161659 21 C 4.891461 2.532061 3.598410 6.105730 5.422874 22 C 3.911294 4.562973 6.182748 4.754435 2.436714 23 C 5.066979 5.086933 2.796814 5.184279 6.521188 24 C 4.933703 5.541841 7.031338 5.322300 3.580264 25 C 5.633432 3.472645 4.210867 6.556345 6.140181 26 C 6.164225 6.683958 8.327730 6.595175 4.727005 27 C 5.209025 5.782266 7.038317 5.364751 4.114001 28 C 7.353667 7.807376 9.428242 7.668032 5.973051 29 C 6.570416 7.048095 8.306543 6.634701 5.499055 30 C 7.533870 7.971803 9.424638 7.690685 6.301444 31 C 8.907997 9.292679 10.722738 8.996099 7.712097 32 H 1.094844 2.820162 2.626105 2.152985 2.108567 33 H 2.798996 1.093204 3.462405 4.139809 2.572797 34 H 2.759254 1.090128 2.832355 4.230107 3.105963 35 H 2.161734 4.170158 3.545019 1.090882 2.736347 36 H 2.170846 4.236473 2.701118 1.093053 3.439711 37 H 2.163814 4.699047 4.013483 1.093087 2.718691 38 H 3.217681 2.404609 2.736254 3.770821 3.740951 39 H 3.745767 3.873550 2.128160 3.619625 4.933521 40 H 5.150480 5.082988 3.426069 5.634578 6.461601 41 H 5.618418 5.715291 3.426151 5.379808 7.019851 42 H 5.078497 2.872597 3.902541 6.380366 5.604073 43 H 4.946264 5.440434 7.184151 5.796168 3.496988 44 H 6.482181 4.455503 5.010326 7.272175 6.979242 45 H 6.352369 6.866913 8.598710 6.902055 4.858290 46 H 4.551366 5.175715 6.187512 4.603162 3.701595 47 H 8.295137 8.713917 10.414657 8.643534 6.871710 48 H 7.033059 7.476914 8.553823 6.964517 6.129804 16 17 18 19 20 16 C 0.000000 17 C 2.370438 0.000000 18 C 6.631427 6.808189 0.000000 19 C 1.384398 2.782244 7.990188 0.000000 20 C 2.756989 1.390824 8.142455 2.423808 0.000000 21 C 3.718774 4.289151 6.805320 4.477671 4.968742 22 C 6.647586 7.285150 1.372732 7.999155 8.549683 23 C 2.367948 2.385952 8.638688 1.386738 1.385789 24 C 7.903127 7.785802 1.469627 9.254270 9.154414 25 C 4.860636 4.329584 7.236778 5.528381 5.054232 26 C 9.117124 9.144847 2.510091 10.482226 10.509846 27 C 8.096656 7.560308 2.478797 9.398640 8.932490 28 C 10.309851 10.136088 3.778534 11.667603 11.514243 29 C 9.415954 8.726873 3.758258 10.700782 10.088623 30 C 10.449937 9.954940 4.270775 11.773044 11.329248 31 C 11.794315 11.171397 5.699849 13.102922 12.535935 32 H 2.737396 3.839849 4.307184 3.962917 4.804892 33 H 4.134195 4.488568 3.601253 5.466090 5.744531 34 H 2.891740 4.130849 4.753265 4.170994 5.125713 35 H 4.567333 3.837771 4.079396 5.587906 4.993007 36 H 3.379391 2.987601 5.339378 4.159432 3.834427 37 H 4.550626 4.618769 4.296383 5.510379 5.565371 38 H 4.019972 2.912291 4.911659 5.076965 4.231234 39 H 3.349931 1.084243 6.597692 3.866395 2.150147 40 H 2.152639 3.865558 8.641963 1.083364 3.409746 41 H 3.840968 2.165672 8.912692 3.399011 1.084077 42 H 3.642320 4.776940 7.076955 4.328116 5.335282 43 H 7.565514 8.324500 2.218383 8.906209 9.575593 44 H 5.748817 4.880645 7.944464 6.311237 5.510760 45 H 9.243487 9.539278 2.743504 10.610732 10.878089 46 H 7.329152 6.596418 2.663010 8.586564 7.957581 47 H 11.243777 11.168062 4.655573 12.610184 12.544847 48 H 9.753668 8.807055 4.626348 10.983838 10.135792 21 22 23 24 25 21 C 0.000000 22 C 6.858908 0.000000 23 C 5.029452 8.838364 0.000000 24 C 7.792687 2.538748 9.790578 0.000000 25 C 2.086392 7.652501 5.590153 7.922775 0.000000 26 C 8.851489 3.030383 11.093135 1.402083 9.054773 27 C 7.932778 3.772498 9.743924 1.401797 7.706169 28 C 9.882292 4.412786 12.194789 2.423614 9.871162 29 C 9.065739 4.954891 10.976517 2.423714 8.645697 30 C 9.984379 5.218405 12.147791 2.801384 9.689577 31 C 11.207901 6.623960 13.417128 4.230478 10.762028 32 H 4.929253 4.214137 4.829345 5.685352 6.023690 33 H 3.208717 3.810420 6.127884 4.617415 3.868192 34 H 2.646815 4.573976 5.115601 6.012490 4.133025 35 H 6.381465 4.856448 5.739531 4.877831 6.504310 36 H 6.127305 5.779525 4.326226 6.384548 6.556114 37 H 6.989258 4.637759 5.936941 5.353159 7.576929 38 H 3.679766 5.651087 5.130347 5.594542 3.147515 39 H 4.684810 7.266111 3.374203 7.405885 4.285863 40 H 4.982230 8.499907 2.161475 9.969968 6.270096 41 H 5.760722 9.423305 2.143365 9.828749 5.529080 42 H 1.081261 6.923728 5.118590 8.181020 3.146171 43 H 7.594851 1.080574 9.809187 2.948013 8.457035 44 H 3.131719 8.474577 6.179281 8.489497 1.081295 45 H 9.020192 2.735104 11.339441 2.163379 9.450548 46 H 7.311512 4.032207 8.834458 2.144710 6.977862 47 H 10.745469 5.075568 13.187409 3.407525 10.794308 48 H 9.379904 5.896470 11.127635 3.407679 8.730664 26 27 28 29 30 26 C 0.000000 27 C 2.413350 0.000000 28 C 1.384486 2.787692 0.000000 29 C 2.787213 1.385415 2.424763 0.000000 30 C 2.411226 2.411429 1.401858 1.400801 0.000000 31 C 3.717219 3.718859 2.451897 2.453047 1.429095 32 H 6.806678 6.132904 8.072652 7.511251 8.386435 33 H 5.708272 4.907731 6.802918 6.144408 6.995928 34 H 7.046355 6.460845 8.261851 7.767117 8.585660 35 H 6.210584 4.666884 7.148833 5.851409 7.000142 36 H 7.675804 6.348618 8.731769 7.586157 8.698045 37 H 6.506440 5.547176 7.602812 6.796301 7.734603 38 H 6.923538 5.233992 7.772252 6.307223 7.508870 39 H 8.794304 7.001020 9.677537 8.075049 9.362675 40 H 11.139096 10.223009 12.373530 11.552593 12.568862 41 H 11.209046 9.477007 12.140739 10.555265 11.848425 42 H 9.171635 8.483513 10.283685 9.673166 10.517175 43 H 2.924596 4.318390 4.259795 5.319255 5.300338 44 H 9.620342 8.122329 10.324563 8.939305 10.016394 45 H 1.085191 3.402906 2.131311 3.872301 3.388455 46 H 3.391125 1.084361 3.871948 2.149480 3.399065 47 H 2.147625 3.872468 1.084795 3.406749 2.156974 48 H 3.872094 2.148432 3.406916 1.084895 2.155947 31 32 33 34 35 31 C 0.000000 32 H 9.786524 0.000000 33 H 8.311696 3.267959 0.000000 34 H 9.946142 2.606811 1.780840 0.000000 35 H 8.241635 3.058889 4.236007 4.729364 0.000000 36 H 9.976019 2.501622 4.708847 4.530438 1.776864 37 H 9.043406 2.479587 4.850440 4.872739 1.774776 38 H 8.674148 4.031669 2.578970 3.457737 3.465978 39 H 10.510395 4.294651 4.522941 4.587784 3.518083 40 H 13.925512 4.492717 6.144089 4.650081 6.463204 41 H 12.992155 5.782401 6.599056 6.127678 5.550946 42 H 11.787501 4.886534 3.596468 2.547343 6.813421 43 H 6.635373 5.148400 4.650949 5.354872 5.913585 44 H 10.991127 6.956144 4.760828 5.185097 7.101443 45 H 4.581251 6.840230 5.913461 7.066187 6.677289 46 H 4.599561 5.560275 4.419225 5.953873 3.807358 47 H 2.671930 8.952780 7.692730 9.102634 8.169150 48 H 2.674015 8.039526 6.635818 8.292846 6.068437 36 37 38 39 40 36 H 0.000000 37 H 1.773438 0.000000 38 H 3.971416 4.806462 0.000000 39 H 3.124497 4.674994 2.428618 0.000000 40 H 4.971080 6.163842 6.053538 4.949664 0.000000 41 H 4.496163 6.265519 4.783759 2.503055 4.297202 42 H 6.390815 7.161700 4.508390 5.347540 4.611214 43 H 6.816813 5.600647 6.644500 8.326988 9.338626 44 H 7.239403 8.323882 3.672626 4.672844 7.087213 45 H 7.988894 6.719526 7.451205 9.300774 11.178521 46 H 5.513863 4.932390 4.323047 5.981050 9.463452 47 H 9.719140 8.517674 8.802963 10.735903 13.278241 48 H 7.830214 7.208918 6.394229 8.049114 11.893659 41 42 43 44 45 41 H 0.000000 42 H 6.216385 0.000000 43 H 10.468449 7.587736 0.000000 44 H 5.796660 4.162824 9.281042 0.000000 45 H 11.648577 9.217374 2.265009 10.098813 0.000000 46 H 8.456089 7.926503 4.785225 7.369415 4.294129 47 H 13.192798 11.099767 4.712146 11.254622 2.455969 48 H 10.498173 10.077440 6.340720 8.904261 4.957154 46 47 48 46 H 0.000000 47 H 4.956737 0.000000 48 H 2.484161 4.301297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757829 0.0627618 0.0597915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8189493620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100050.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3621 820. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2402 723. Error on total polarization charges = 0.00600 SCF Done: E(RPBE1PBE) = -1793.74196487 A.U. after 1 cycles NFock= 1 Conv=0.82D-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 0.13500099D+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= 2.2280, EpsInf= 2.1319) 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= 2.2280, EpsInf= 2.1319) 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= 4.09D+02 9.92D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 7.14D+01 1.70D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 8.53D-01 1.65D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 4.71D-03 5.89D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.22D-05 2.37D-04. 135 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.94D-08 1.36D-05. 48 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.28D-11 3.47D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.41D-14 1.13D-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 323.43 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 -- -89.08885 -24.81988 -24.80719 -19.23041 -14.50846 Alpha occ. eigenvalues -- -14.44330 -14.41337 -14.40407 -14.40269 -10.34311 Alpha occ. eigenvalues -- -10.33869 -10.32775 -10.31887 -10.31463 -10.29720 Alpha occ. eigenvalues -- -10.29573 -10.29191 -10.28812 -10.28386 -10.28142 Alpha occ. eigenvalues -- -10.27495 -10.27136 -10.26745 -10.26568 -10.26462 Alpha occ. eigenvalues -- -10.26120 -10.26102 -10.26007 -10.25509 -10.25420 Alpha occ. eigenvalues -- -10.22935 -8.05748 -5.99441 -5.99083 -5.98820 Alpha occ. eigenvalues -- -1.27659 -1.26815 -1.13328 -1.07078 -1.01226 Alpha occ. eigenvalues -- -0.94925 -0.93685 -0.91031 -0.90718 -0.88621 Alpha occ. eigenvalues -- -0.85602 -0.83946 -0.82665 -0.80052 -0.79328 Alpha occ. eigenvalues -- -0.79221 -0.77386 -0.75573 -0.69891 -0.68179 Alpha occ. eigenvalues -- -0.66477 -0.66383 -0.66253 -0.64977 -0.63104 Alpha occ. eigenvalues -- -0.62437 -0.61223 -0.59034 -0.58035 -0.57014 Alpha occ. eigenvalues -- -0.56457 -0.55968 -0.54286 -0.53881 -0.52025 Alpha occ. eigenvalues -- -0.51672 -0.50770 -0.49930 -0.49464 -0.48907 Alpha occ. eigenvalues -- -0.48488 -0.47766 -0.47006 -0.46673 -0.46108 Alpha occ. eigenvalues -- -0.45722 -0.45381 -0.45122 -0.44815 -0.44307 Alpha occ. eigenvalues -- -0.43248 -0.42121 -0.41830 -0.40986 -0.40657 Alpha occ. eigenvalues -- -0.39435 -0.39045 -0.38742 -0.38078 -0.37965 Alpha occ. eigenvalues -- -0.37735 -0.37683 -0.37303 -0.36639 -0.36277 Alpha occ. eigenvalues -- -0.34559 -0.34167 -0.31985 -0.31455 -0.30836 Alpha occ. eigenvalues -- -0.30560 -0.29801 -0.29149 -0.28768 -0.28471 Alpha occ. eigenvalues -- -0.27912 -0.26419 -0.24272 Alpha virt. eigenvalues -- -0.06335 -0.03017 -0.01613 -0.01285 -0.00540 Alpha virt. eigenvalues -- -0.00020 0.01209 0.04045 0.04166 0.04719 Alpha virt. eigenvalues -- 0.08198 0.08714 0.10069 0.10911 0.11338 Alpha virt. eigenvalues -- 0.12320 0.12804 0.13060 0.13914 0.14737 Alpha virt. eigenvalues -- 0.14854 0.15243 0.15572 0.15788 0.16963 Alpha virt. eigenvalues -- 0.17327 0.17594 0.17857 0.18635 0.18788 Alpha virt. eigenvalues -- 0.19164 0.20035 0.20351 0.21156 0.21502 Alpha virt. eigenvalues -- 0.21962 0.22277 0.22928 0.23892 0.24587 Alpha virt. eigenvalues -- 0.25262 0.25614 0.26250 0.27160 0.27905 Alpha virt. eigenvalues -- 0.29293 0.30274 0.30495 0.31185 0.32458 Alpha virt. eigenvalues -- 0.33452 0.33796 0.34705 0.35696 0.36984 Alpha virt. eigenvalues -- 0.37823 0.38486 0.39102 0.40472 0.41321 Alpha virt. eigenvalues -- 0.43816 0.44153 0.45220 0.45514 0.48559 Alpha virt. eigenvalues -- 0.49213 0.50438 0.50983 0.51392 0.52210 Alpha virt. eigenvalues -- 0.52495 0.53021 0.53257 0.53981 0.54633 Alpha virt. eigenvalues -- 0.54700 0.55057 0.55314 0.55531 0.56904 Alpha virt. eigenvalues -- 0.57522 0.57926 0.58120 0.58756 0.58960 Alpha virt. eigenvalues -- 0.59266 0.59713 0.59924 0.60426 0.61114 Alpha virt. eigenvalues -- 0.61369 0.61673 0.62420 0.62790 0.63379 Alpha virt. eigenvalues -- 0.64413 0.65259 0.65733 0.66215 0.66373 Alpha virt. eigenvalues -- 0.66711 0.67092 0.67212 0.67434 0.68319 Alpha virt. eigenvalues -- 0.69150 0.70602 0.71823 0.72048 0.73145 Alpha virt. eigenvalues -- 0.73871 0.74229 0.75156 0.75364 0.76259 Alpha virt. eigenvalues -- 0.77394 0.77895 0.78813 0.79030 0.79519 Alpha virt. eigenvalues -- 0.79748 0.80331 0.80536 0.81185 0.81631 Alpha virt. eigenvalues -- 0.82524 0.82911 0.83171 0.83484 0.84073 Alpha virt. eigenvalues -- 0.84458 0.85052 0.85746 0.86368 0.86789 Alpha virt. eigenvalues -- 0.87603 0.88111 0.88452 0.88855 0.89212 Alpha virt. eigenvalues -- 0.89515 0.90283 0.90779 0.91200 0.91963 Alpha virt. eigenvalues -- 0.93095 0.94214 0.94642 0.95537 0.95973 Alpha virt. eigenvalues -- 0.96112 0.96633 0.98163 0.98694 0.99338 Alpha virt. eigenvalues -- 1.00014 1.00415 1.00986 1.02400 1.03174 Alpha virt. eigenvalues -- 1.04380 1.05586 1.05946 1.07900 1.09758 Alpha virt. eigenvalues -- 1.11101 1.12595 1.13449 1.14188 1.14647 Alpha virt. eigenvalues -- 1.15779 1.16284 1.17251 1.17708 1.18489 Alpha virt. eigenvalues -- 1.19199 1.19804 1.21720 1.22523 1.22664 Alpha virt. eigenvalues -- 1.23425 1.23807 1.25764 1.26222 1.28258 Alpha virt. eigenvalues -- 1.28768 1.29120 1.30537 1.31364 1.32086 Alpha virt. eigenvalues -- 1.33227 1.33642 1.34706 1.35509 1.36412 Alpha virt. eigenvalues -- 1.37143 1.37564 1.37810 1.38196 1.38436 Alpha virt. eigenvalues -- 1.38795 1.39441 1.39963 1.40593 1.41972 Alpha virt. eigenvalues -- 1.43432 1.43661 1.44103 1.45080 1.45814 Alpha virt. eigenvalues -- 1.47173 1.48015 1.49107 1.50008 1.50555 Alpha virt. eigenvalues -- 1.52108 1.52331 1.53223 1.54016 1.55442 Alpha virt. eigenvalues -- 1.57533 1.58975 1.60451 1.63163 1.63734 Alpha virt. eigenvalues -- 1.65227 1.66160 1.68440 1.69417 1.71073 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-0.000000 0.000001 0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000001 0.000000 -0.000000 -0.000000 38 H -0.000336 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000016 -0.000000 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 0.005846 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002401 -0.000186 0.000072 0.000002 0.000001 44 H 0.405567 -0.000000 0.000000 0.000000 -0.000000 -0.000000 45 H -0.000000 0.373201 0.004665 -0.033227 0.000489 0.003502 46 H -0.000000 0.004479 0.376249 0.000431 -0.033760 0.003512 47 H 0.000000 -0.028902 0.000529 0.379609 0.003867 -0.038532 48 H 0.000000 0.000489 -0.028634 0.003929 0.380553 -0.039810 31 32 33 34 35 36 1 S -0.000000 -0.000817 -0.001684 0.001512 0.000236 -0.000186 2 F 0.000000 0.013908 0.000151 0.012643 -0.000002 0.000008 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003229 -0.000452 0.003532 0.007525 -0.000368 5 N -0.000000 -0.000017 -0.037379 -0.034409 -0.000002 -0.000001 6 N -0.000000 0.003824 0.002022 0.000156 0.007113 0.000256 7 N -0.000000 0.000006 0.000331 0.003966 0.000001 0.000000 8 N -0.000000 -0.000000 -0.000189 0.000236 0.000000 -0.000000 9 N 0.889714 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.035104 -0.038470 -0.026746 -0.007790 -0.007033 11 C 0.000000 0.383146 -0.009665 -0.002288 -0.032320 -0.032962 12 C 0.000000 -0.004506 0.380178 0.369247 0.000214 0.000079 13 C -0.000000 -0.009066 0.006298 -0.004813 -0.000249 0.007780 14 C -0.000000 -0.033615 -0.000115 -0.000065 0.392890 0.382188 15 C 0.000000 -0.037980 0.004565 0.000691 -0.009841 0.006101 16 C 0.000000 -0.000299 0.000138 0.000457 -0.000025 0.000572 17 C -0.000000 0.000289 -0.000083 -0.000461 0.000382 0.001528 18 C -0.000001 -0.000095 0.001051 -0.000008 0.000056 -0.000002 19 C 0.000000 0.000061 0.000003 0.000283 0.000002 -0.000136 20 C -0.000000 0.000025 0.000001 0.000005 0.000001 -0.000028 21 C -0.000000 -0.000004 0.001635 -0.002313 -0.000000 0.000000 22 C -0.000000 0.000098 -0.000077 -0.000040 0.000032 0.000002 23 C 0.000000 -0.000021 -0.000000 -0.000009 -0.000000 -0.000003 24 C 0.001072 0.000003 -0.000033 0.000000 -0.000027 -0.000000 25 C 0.000000 0.000000 0.000156 -0.000272 -0.000000 -0.000000 26 C 0.005072 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004710 0.000000 -0.000003 0.000000 -0.000013 0.000000 28 C -0.040591 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 C -0.040764 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.244722 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.677223 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.560042 0.000284 0.001960 0.004394 -0.002855 33 H -0.000000 0.000284 0.514688 -0.021214 0.000018 -0.000001 34 H -0.000000 0.001960 -0.021214 0.521355 -0.000001 -0.000002 35 H -0.000000 0.004394 0.000018 -0.000001 0.516819 -0.025034 36 H -0.000000 -0.002855 -0.000001 -0.000002 -0.025034 0.553206 37 H 0.000000 -0.004320 -0.000000 -0.000007 -0.026485 -0.027079 38 H -0.000000 -0.000184 0.000432 0.000111 -0.000144 -0.000052 39 H 0.000000 -0.000021 -0.000020 -0.000041 0.000040 0.000009 40 H 0.000000 0.000004 -0.000000 -0.000001 -0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000004 42 H 0.000000 -0.000003 -0.000060 0.001738 -0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000007 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000005 -0.000000 -0.000000 45 H -0.000203 0.000000 -0.000000 0.000000 -0.000000 -0.000000 46 H -0.000176 0.000000 0.000021 -0.000000 0.000169 -0.000000 47 H -0.005161 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.005381 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.001119 0.000013 0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000020 -0.000438 0.000001 0.000367 3 F 0.000000 0.000000 -0.000021 -0.001583 -0.000951 0.000000 4 O 0.000201 0.287840 0.020731 0.000000 0.000004 0.000002 5 N 0.000001 -0.008822 0.000052 0.000000 -0.000001 -0.043467 6 N -0.000331 0.000028 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.056813 0.000068 0.000000 -0.000001 0.002795 8 N 0.000000 0.000325 -0.000001 0.000000 0.000000 -0.029395 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004811 -0.029338 -0.013035 -0.000079 -0.000092 -0.000030 11 C -0.031806 0.006272 -0.000015 0.000002 0.000001 0.000008 12 C -0.000065 -0.008710 0.000547 0.000001 0.000001 0.001742 13 C 0.000016 -0.000124 -0.036336 0.005080 0.003570 0.000046 14 C 0.385603 -0.000021 0.000369 0.000000 -0.000001 -0.000000 15 C -0.002701 -0.000002 -0.000024 -0.000000 -0.000000 0.000000 16 C 0.000042 0.000028 0.004948 -0.029990 0.000280 0.000125 17 C 0.000005 0.000444 0.370454 -0.000177 -0.030743 -0.000000 18 C -0.000068 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000155 0.363588 0.005428 -0.000012 20 C 0.000002 -0.000049 -0.028214 0.005303 0.373990 0.000002 21 C 0.000000 0.001249 -0.000000 0.000001 -0.000000 0.394317 22 C -0.000065 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002825 -0.028789 -0.034598 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000336 0.000016 -0.000000 0.000000 0.005846 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 -0.004320 -0.000184 -0.000021 0.000004 0.000000 -0.000003 33 H -0.000000 0.000432 -0.000020 -0.000000 -0.000000 -0.000060 34 H -0.000007 0.000111 -0.000041 -0.000001 -0.000000 0.001738 35 H -0.026485 -0.000144 0.000040 -0.000000 -0.000000 -0.000000 36 H -0.027079 -0.000052 0.000009 -0.000001 -0.000004 -0.000000 37 H 0.557838 0.000004 0.000008 0.000000 0.000000 0.000000 38 H 0.000004 0.343419 -0.000205 -0.000000 0.000001 -0.000019 39 H 0.000008 -0.000205 0.518970 0.000010 -0.004260 0.000000 40 H 0.000000 -0.000000 0.000010 0.513328 -0.000111 0.000004 41 H 0.000000 0.000001 -0.004260 -0.000111 0.525253 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000004 -0.000000 0.479236 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000034 -0.000002 -0.000000 -0.000000 -0.000100 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000005 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029798 0.000000 -0.000036 0.000121 -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 0.000005 0.000000 0.000321 -0.000000 -0.000000 5 N 0.000000 0.005044 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003944 -0.000000 0.000011 0.016627 0.000001 -0.000003 7 N 0.000000 -0.048629 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040588 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000542 0.000513 10 C 0.000001 0.000003 -0.000000 0.000003 0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000062 0.000000 0.000000 12 C 0.000000 -0.000127 0.000000 -0.000001 -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 0.000005 -0.000000 -0.000000 15 C 0.002545 -0.000000 -0.000000 -0.000431 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000009 -0.000000 0.000000 0.000000 0.000000 18 C -0.005026 0.000000 -0.010596 -0.010776 -0.000165 -0.000159 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006133 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363123 -0.000000 0.004453 0.000668 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005703 0.000000 -0.034830 -0.038419 0.002695 0.002859 25 C 0.000000 0.405567 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002401 -0.000000 0.373201 0.004479 -0.028902 0.000489 27 C -0.000186 0.000000 0.004665 0.376249 0.000529 -0.028634 28 C 0.000072 0.000000 -0.033227 0.000431 0.379609 0.003929 29 C 0.000002 -0.000000 0.000489 -0.033760 0.003867 0.380553 30 C 0.000001 -0.000000 0.003502 0.003512 -0.038532 -0.039810 31 C 0.000000 0.000000 -0.000203 -0.000176 -0.005161 -0.005381 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000021 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000169 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000100 -0.000000 -0.000000 0.000000 0.000000 43 H 0.474290 -0.000000 0.002461 -0.000009 -0.000001 0.000000 44 H -0.000000 0.502620 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002461 -0.000000 0.547288 -0.000134 -0.004335 0.000015 46 H -0.000009 -0.000000 -0.000134 0.512461 0.000014 -0.004093 47 H -0.000001 0.000000 -0.004335 0.000014 0.523090 -0.000135 48 H 0.000000 0.000000 0.000015 -0.004093 -0.000135 0.522097 Mulliken charges: 1 1 S 0.300072 2 F -0.302289 3 F -0.293554 4 O -0.574052 5 N -0.290810 6 N -0.453240 7 N -0.322895 8 N -0.495830 9 N -0.507910 10 C 0.216899 11 C -0.152569 12 C -0.113283 13 C -0.016698 14 C -0.381947 15 C 0.031040 16 C 0.339636 17 C -0.147252 18 C 0.259470 19 C -0.241324 20 C -0.189463 21 C 0.277375 22 C -0.395754 23 C 0.365721 24 C 0.047543 25 C 0.212293 26 C -0.153067 27 C -0.142974 28 C -0.116005 29 C -0.109791 30 C 0.037919 31 C 0.269763 32 H 0.157637 33 H 0.197482 34 H 0.174792 35 H 0.172043 36 H 0.144017 37 H 0.143280 38 H 0.351055 39 H 0.163013 40 H 0.173849 41 H 0.162232 42 H 0.186863 43 H 0.191926 44 H 0.170094 45 H 0.147278 46 H 0.172777 47 H 0.166878 48 H 0.167759 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.300072 2 F -0.302289 3 F -0.293554 4 O -0.222996 5 N -0.290810 6 N -0.453240 7 N -0.322895 8 N -0.495830 9 N -0.507910 10 C 0.216899 11 C 0.005068 12 C 0.258991 13 C -0.016698 14 C 0.077393 15 C 0.031040 16 C 0.339636 17 C 0.015760 18 C 0.259470 19 C -0.067475 20 C -0.027230 21 C 0.464238 22 C -0.203829 23 C 0.365721 24 C 0.047543 25 C 0.382387 26 C -0.005789 27 C 0.029804 28 C 0.050873 29 C 0.057967 30 C 0.037919 31 C 0.269763 APT charges: 1 1 S -0.187607 2 F -0.576466 3 F -0.652953 4 O -0.792875 5 N -0.307439 6 N -0.595708 7 N -0.390315 8 N -0.560027 9 N -0.519126 10 C 0.614360 11 C 0.040941 12 C 0.262488 13 C -0.239121 14 C -0.025958 15 C 0.438770 16 C 0.637299 17 C 0.034802 18 C 0.131167 19 C -0.252406 20 C -0.195093 21 C 0.364700 22 C -0.066774 23 C 0.778784 24 C 0.319105 25 C 0.291081 26 C -0.191232 27 C -0.213093 28 C 0.051788 29 C 0.087866 30 C -0.122457 31 C 0.408943 32 H 0.010418 33 H -0.010630 34 H 0.058689 35 H 0.047902 36 H -0.001420 37 H -0.007532 38 H 0.460778 39 H 0.110590 40 H 0.102109 41 H 0.071758 42 H 0.107109 43 H 0.115949 44 H 0.076411 45 H 0.055557 46 H 0.106960 47 H 0.060514 48 H 0.061395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.187607 2 F -0.576466 3 F -0.652953 4 O -0.332097 5 N -0.307439 6 N -0.595708 7 N -0.390315 8 N -0.560027 9 N -0.519126 10 C 0.614360 11 C 0.051359 12 C 0.310547 13 C -0.239121 14 C 0.012992 15 C 0.438770 16 C 0.637299 17 C 0.145391 18 C 0.131167 19 C -0.150297 20 C -0.123335 21 C 0.471809 22 C 0.049175 23 C 0.778784 24 C 0.319105 25 C 0.367492 26 C -0.135675 27 C -0.106133 28 C 0.112302 29 C 0.149261 30 C -0.122457 31 C 0.408943 Electronic spatial extent (au): = 17347.4095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8693 Y= -2.8912 Z= 4.4707 Tot= 7.2150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.5064 YY= -189.8262 ZZ= -166.8218 XY= -4.6461 XZ= 23.7690 YZ= -5.6706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.1216 YY= 10.5586 ZZ= 33.5630 XY= -4.6461 XZ= 23.7690 YZ= -5.6706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -566.3155 YYY= 14.7131 ZZZ= -42.6455 XYY= 9.6966 XXY= -130.6917 XXZ= 203.8768 XZZ= -27.4747 YZZ= 16.1953 YYZ= -37.5456 XYZ= 22.4795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24826.0495 YYYY= -2968.3920 ZZZZ= -1945.6277 XXXY= -635.7667 XXXZ= 1524.6661 YYYX= 347.1555 YYYZ= 46.0045 ZZZX= 30.1991 ZZZY= 150.4391 XXYY= -3856.4232 XXZZ= -3351.6792 YYZZ= -812.5870 XXYZ= 82.5887 YYXZ= 53.1590 ZZXY= -39.9612 N-N= 3.096818949362D+03 E-N=-1.039333516916D+04 KE= 1.781226438753D+03 Exact polarizability: 450.218 37.595 209.394 -28.908 -50.529 310.668 Approx polarizability: 537.517 50.620 267.991 -50.450 -82.357 468.107 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 --- -4.4327 -0.7615 -0.0004 0.0010 0.0017 4.0797 Low frequencies --- 10.7396 20.6482 22.4232 Diagonal vibrational polarizability: 53.8541174 170.6427502 56.8921354 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 -- 10.7132 20.6309 22.4040 Red. masses -- 8.9816 4.6135 5.9400 Frc consts -- 0.0006 0.0012 0.0018 IR Inten -- 0.4758 0.1268 0.2260 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.17 -0.03 -0.02 -0.02 -0.06 0.01 -0.03 0.06 2 9 0.04 0.07 0.04 0.06 -0.03 0.00 -0.07 -0.02 -0.02 3 9 -0.06 0.09 0.15 -0.05 0.01 0.12 0.04 0.08 -0.14 4 8 -0.01 -0.11 -0.08 -0.04 0.01 -0.06 0.06 -0.04 0.08 5 7 0.11 -0.01 -0.10 0.01 -0.01 -0.02 0.04 -0.02 0.04 6 7 -0.03 -0.04 -0.00 0.01 0.01 -0.04 -0.02 -0.05 0.05 7 7 0.11 -0.05 -0.13 -0.03 0.00 -0.02 0.10 -0.02 0.06 8 7 0.18 0.05 -0.12 0.01 -0.01 0.03 0.09 0.02 0.00 9 7 -0.08 0.26 0.10 0.06 -0.03 0.09 -0.12 0.10 -0.13 10 6 0.01 -0.06 -0.04 -0.01 0.00 -0.05 0.01 -0.04 0.05 11 6 -0.02 -0.06 -0.02 0.01 -0.00 -0.08 -0.02 -0.05 0.07 12 6 0.07 -0.02 -0.08 0.02 -0.00 -0.05 -0.01 -0.04 0.06 13 6 -0.01 -0.02 0.01 -0.02 0.00 -0.01 0.02 -0.01 0.00 14 6 -0.05 -0.09 0.00 0.02 0.03 -0.10 -0.03 -0.07 0.09 15 6 -0.02 -0.08 -0.02 0.00 -0.00 -0.06 -0.01 -0.05 0.06 16 6 0.00 0.04 0.05 0.02 -0.01 0.02 -0.02 -0.00 -0.03 17 6 -0.04 -0.04 0.02 -0.06 0.02 0.01 0.07 0.01 -0.01 18 6 -0.03 -0.07 -0.00 -0.00 0.01 -0.02 -0.01 -0.02 0.03 19 6 -0.01 0.08 0.10 0.01 -0.01 0.06 -0.02 0.03 -0.08 20 6 -0.06 -0.01 0.06 -0.07 0.02 0.05 0.08 0.04 -0.06 21 6 0.15 0.06 -0.10 0.03 -0.01 0.01 0.03 -0.00 0.01 22 6 -0.02 -0.14 -0.02 -0.03 -0.00 -0.03 0.01 -0.02 0.04 23 6 -0.04 0.05 0.10 -0.04 0.01 0.08 0.03 0.05 -0.09 24 6 -0.04 -0.01 0.01 0.01 0.01 0.00 -0.03 -0.00 0.00 25 6 0.16 -0.02 -0.14 -0.03 0.00 0.01 0.13 0.00 0.04 26 6 -0.03 -0.05 0.00 -0.04 0.20 0.09 -0.04 0.18 0.03 27 6 -0.05 0.09 0.05 0.07 -0.18 -0.06 -0.05 -0.16 -0.05 28 6 -0.04 0.02 0.02 -0.03 0.19 0.11 -0.06 0.21 -0.01 29 6 -0.07 0.16 0.07 0.08 -0.19 -0.04 -0.07 -0.14 -0.08 30 6 -0.06 0.12 0.06 0.03 -0.01 0.05 -0.08 0.04 -0.06 31 6 -0.07 0.19 0.08 0.05 -0.02 0.07 -0.10 0.07 -0.10 32 1 -0.04 -0.03 -0.01 0.01 -0.02 -0.09 -0.02 -0.02 0.08 33 1 0.09 -0.06 -0.11 0.02 -0.00 -0.07 -0.01 -0.07 0.11 34 1 0.08 0.02 -0.06 0.05 -0.01 -0.04 -0.05 -0.04 0.05 35 1 -0.03 -0.12 -0.00 0.02 0.05 -0.09 -0.04 -0.08 0.08 36 1 -0.05 -0.07 0.00 0.02 0.04 -0.11 -0.04 -0.06 0.10 37 1 -0.08 -0.10 0.02 0.02 0.02 -0.12 -0.04 -0.06 0.10 38 1 0.03 -0.11 -0.10 -0.04 0.01 -0.05 0.09 -0.04 0.08 39 1 -0.05 -0.09 -0.01 -0.08 0.03 -0.01 0.10 0.01 0.02 40 1 0.00 0.13 0.13 0.03 -0.02 0.08 -0.05 0.03 -0.11 41 1 -0.08 -0.03 0.07 -0.10 0.03 0.07 0.11 0.06 -0.07 42 1 0.16 0.10 -0.07 0.06 -0.02 0.03 -0.02 0.00 -0.01 43 1 -0.01 -0.17 -0.03 -0.04 -0.02 -0.02 0.02 -0.01 0.03 44 1 0.17 -0.04 -0.17 -0.05 0.00 0.01 0.18 0.01 0.04 45 1 -0.02 -0.13 -0.02 -0.09 0.37 0.15 -0.03 0.32 0.07 46 1 -0.06 0.11 0.06 0.11 -0.32 -0.12 -0.04 -0.30 -0.06 47 1 -0.04 -0.01 0.02 -0.07 0.34 0.18 -0.07 0.35 0.01 48 1 -0.08 0.23 0.10 0.13 -0.34 -0.09 -0.08 -0.26 -0.12 4 5 6 A A A Frequencies -- 35.2695 38.0106 48.6830 Red. masses -- 9.2678 7.5547 7.5519 Frc consts -- 0.0068 0.0064 0.0105 IR Inten -- 0.1523 1.5403 0.2781 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.01 0.03 0.02 -0.12 -0.03 -0.06 0.22 0.03 2 9 0.02 0.03 0.00 -0.05 0.36 0.06 -0.02 0.04 -0.02 3 9 -0.02 0.35 0.04 0.06 -0.12 -0.06 -0.03 0.10 -0.01 4 8 0.06 -0.05 0.01 0.02 0.03 -0.02 0.01 -0.09 -0.05 5 7 -0.05 -0.07 -0.01 -0.00 0.03 0.02 0.03 -0.09 0.01 6 7 0.04 -0.03 0.02 -0.01 0.02 0.01 0.01 -0.14 -0.05 7 7 -0.11 -0.07 -0.03 -0.14 0.01 -0.02 -0.12 -0.12 -0.05 8 7 -0.28 -0.26 -0.12 -0.06 -0.02 0.12 0.16 0.02 0.24 9 7 0.01 0.05 -0.01 -0.01 0.04 0.00 -0.00 0.08 0.06 10 6 0.05 -0.04 0.01 0.02 0.05 -0.01 0.01 -0.08 -0.05 11 6 0.04 -0.04 0.03 -0.01 0.04 0.01 0.01 -0.09 -0.04 12 6 0.03 -0.02 -0.01 0.06 0.06 -0.02 0.04 -0.09 -0.05 13 6 0.05 -0.02 -0.00 0.02 0.05 -0.01 0.01 -0.06 -0.04 14 6 0.03 -0.06 0.04 -0.04 0.02 0.02 0.02 -0.09 -0.04 15 6 0.04 -0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.05 -0.03 16 6 0.02 0.06 0.01 -0.01 0.19 0.02 -0.01 0.02 -0.03 17 6 0.05 0.02 0.00 0.06 -0.14 -0.05 0.02 -0.10 -0.05 18 6 0.04 -0.02 0.01 0.01 -0.05 -0.01 -0.02 0.01 -0.02 19 6 -0.00 0.17 0.02 -0.00 0.14 0.00 -0.02 0.07 -0.01 20 6 0.03 0.13 0.02 0.08 -0.20 -0.07 0.01 -0.05 -0.04 21 6 -0.16 -0.19 -0.07 0.04 0.01 0.11 0.20 -0.00 0.19 22 6 0.05 -0.01 0.02 0.03 -0.14 -0.03 -0.06 0.22 0.02 23 6 0.00 0.21 0.03 0.05 -0.06 -0.04 -0.01 0.04 -0.02 24 6 0.04 -0.02 0.00 0.01 -0.04 -0.01 -0.01 -0.02 -0.03 25 6 -0.24 -0.18 -0.09 -0.17 -0.02 0.04 -0.03 -0.06 0.09 26 6 0.04 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.05 -0.03 27 6 0.03 -0.02 0.00 0.01 -0.07 -0.02 -0.00 0.00 -0.02 28 6 0.04 0.01 -0.01 -0.00 0.03 0.01 -0.01 -0.04 -0.01 29 6 0.02 -0.00 -0.00 0.00 -0.05 -0.02 0.00 0.02 -0.00 30 6 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 0.02 0.03 -0.01 -0.01 0.02 0.00 -0.00 0.04 0.03 32 1 0.04 -0.02 0.04 -0.02 0.07 0.01 0.00 -0.08 -0.04 33 1 0.02 0.04 -0.04 0.07 0.08 -0.10 0.05 -0.09 -0.09 34 1 0.08 -0.03 0.01 0.14 0.05 0.01 0.09 -0.10 -0.03 35 1 0.04 -0.08 0.04 -0.03 -0.01 0.01 0.03 -0.09 -0.03 36 1 0.03 -0.06 0.05 -0.04 0.02 0.03 0.02 -0.09 -0.05 37 1 0.03 -0.06 0.06 -0.05 0.02 0.04 0.01 -0.09 -0.03 38 1 0.02 -0.06 -0.02 -0.05 0.02 -0.06 -0.05 -0.10 -0.08 39 1 0.07 -0.03 -0.00 0.09 -0.24 -0.07 0.03 -0.16 -0.06 40 1 -0.02 0.23 0.03 -0.03 0.25 0.03 -0.04 0.14 -0.00 41 1 0.03 0.16 0.02 0.12 -0.35 -0.11 0.01 -0.08 -0.05 42 1 -0.14 -0.22 -0.07 0.15 0.01 0.16 0.34 0.04 0.27 43 1 0.05 0.01 0.01 0.04 -0.22 -0.04 -0.09 0.39 0.06 44 1 -0.32 -0.21 -0.11 -0.27 -0.04 0.02 -0.12 -0.07 0.08 45 1 0.05 -0.01 -0.00 -0.00 0.05 0.02 -0.02 -0.09 -0.04 46 1 0.03 -0.02 0.01 0.01 -0.10 -0.03 0.00 0.02 -0.02 47 1 0.04 0.02 -0.01 -0.01 0.07 0.02 -0.01 -0.06 -0.01 48 1 0.01 0.00 0.00 0.01 -0.08 -0.02 0.01 0.04 0.01 7 8 9 A A A Frequencies -- 55.4787 63.5843 71.6954 Red. masses -- 9.1533 6.0590 7.2444 Frc consts -- 0.0166 0.0144 0.0219 IR Inten -- 1.0691 0.1975 0.4566 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.15 0.01 -0.04 0.05 -0.03 0.12 -0.04 -0.04 2 9 -0.02 0.03 0.03 -0.02 0.16 0.04 -0.17 -0.01 0.03 3 9 0.01 -0.09 0.00 -0.01 -0.01 0.03 -0.08 0.10 -0.06 4 8 -0.01 0.05 0.05 -0.01 -0.01 -0.02 -0.07 -0.06 0.06 5 7 -0.01 0.04 0.02 0.07 -0.05 0.05 -0.07 -0.03 0.01 6 7 0.02 -0.15 -0.08 -0.01 -0.03 -0.04 -0.01 0.08 -0.06 7 7 0.09 0.08 0.08 0.25 0.09 0.18 -0.00 -0.04 0.02 8 7 -0.09 -0.02 -0.10 -0.05 -0.15 -0.05 0.06 0.08 -0.00 9 7 -0.01 0.38 0.20 0.02 -0.10 -0.00 0.21 -0.06 0.17 10 6 -0.02 0.04 0.04 0.00 -0.03 -0.02 -0.07 -0.05 0.06 11 6 -0.03 0.03 0.02 -0.00 -0.05 -0.07 -0.02 -0.02 0.09 12 6 -0.03 0.04 0.04 0.04 -0.07 0.01 -0.11 -0.04 0.05 13 6 -0.02 0.04 0.04 -0.00 -0.01 -0.00 -0.07 -0.08 0.03 14 6 -0.09 0.02 0.03 0.01 -0.01 -0.10 -0.09 -0.10 0.15 15 6 -0.00 -0.00 -0.02 -0.01 -0.04 -0.05 0.02 0.03 -0.01 16 6 -0.01 0.02 0.03 -0.01 0.07 0.02 -0.12 -0.02 0.01 17 6 -0.01 0.04 0.04 0.01 -0.10 -0.02 -0.03 -0.12 0.01 18 6 0.03 -0.15 -0.09 -0.03 0.05 -0.02 0.03 0.06 -0.10 19 6 -0.00 -0.02 0.02 -0.02 0.08 0.04 -0.12 0.04 -0.02 20 6 -0.00 0.00 0.02 0.01 -0.11 -0.01 -0.02 -0.07 -0.03 21 6 -0.12 -0.02 -0.09 -0.11 -0.20 -0.10 -0.03 0.05 0.00 22 6 0.02 0.00 -0.05 -0.05 0.11 -0.01 0.10 -0.00 -0.11 23 6 0.00 -0.04 0.01 -0.01 -0.01 0.02 -0.08 0.02 -0.04 24 6 0.05 -0.22 -0.11 -0.03 0.07 -0.00 0.03 0.07 -0.10 25 6 0.05 0.05 -0.00 0.18 0.02 0.12 0.07 0.02 0.01 26 6 0.03 -0.19 -0.08 -0.04 0.05 0.00 0.01 0.06 -0.06 27 6 0.07 -0.24 -0.11 -0.02 0.08 0.00 0.09 0.07 -0.09 28 6 0.02 -0.11 -0.03 -0.03 0.03 0.01 0.03 0.04 -0.01 29 6 0.07 -0.15 -0.06 -0.01 0.06 0.01 0.12 0.05 -0.05 30 6 0.04 -0.06 -0.01 -0.02 0.03 0.01 0.09 0.04 -0.01 31 6 0.01 0.16 0.09 0.00 -0.04 0.00 0.14 -0.01 0.07 32 1 -0.01 0.05 0.05 -0.01 -0.08 -0.08 0.04 0.02 0.17 33 1 -0.03 0.04 0.07 0.05 -0.08 -0.01 -0.12 -0.06 0.10 34 1 -0.05 0.04 0.04 0.06 -0.08 0.01 -0.16 -0.03 0.03 35 1 -0.12 0.01 -0.01 0.02 0.01 -0.07 -0.18 -0.13 0.06 36 1 -0.11 0.03 0.07 0.02 0.00 -0.11 -0.13 -0.17 0.25 37 1 -0.09 0.02 0.01 0.01 -0.02 -0.12 -0.03 -0.06 0.19 38 1 0.03 0.06 0.07 0.08 0.01 0.05 -0.06 -0.06 0.05 39 1 -0.02 0.06 0.04 0.02 -0.16 -0.03 0.01 -0.16 0.02 40 1 -0.00 -0.05 0.01 -0.03 0.16 0.06 -0.16 0.10 -0.03 41 1 -0.00 -0.01 0.02 0.01 -0.18 -0.02 0.01 -0.09 -0.04 42 1 -0.22 -0.06 -0.15 -0.28 -0.33 -0.23 -0.07 0.08 -0.00 43 1 0.02 0.05 -0.05 -0.07 0.18 0.01 0.14 -0.03 -0.14 44 1 0.11 0.07 0.02 0.29 0.11 0.20 0.14 0.02 0.01 45 1 0.02 -0.21 -0.08 -0.05 0.04 -0.00 -0.03 0.06 -0.06 46 1 0.09 -0.28 -0.14 -0.02 0.10 -0.00 0.11 0.08 -0.13 47 1 0.01 -0.05 0.00 -0.03 0.00 0.01 0.01 0.03 0.03 48 1 0.08 -0.13 -0.06 -0.00 0.06 0.01 0.16 0.05 -0.05 10 11 12 A A A Frequencies -- 95.1104 122.5054 137.3127 Red. masses -- 5.7799 4.1920 7.8226 Frc consts -- 0.0308 0.0371 0.0869 IR Inten -- 2.4327 3.4392 5.4070 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.01 -0.00 0.02 0.02 -0.05 0.06 2 9 -0.03 -0.01 -0.02 0.09 -0.02 -0.07 0.11 -0.04 -0.02 3 9 -0.09 0.13 0.04 -0.01 -0.00 0.05 0.04 0.09 0.06 4 8 -0.07 0.03 -0.04 0.02 -0.07 -0.12 0.06 0.03 0.04 5 7 -0.10 -0.01 -0.04 -0.01 0.02 -0.07 -0.04 0.01 -0.01 6 7 0.06 0.07 0.07 -0.02 0.04 0.02 -0.09 0.09 0.06 7 7 -0.00 0.06 0.02 0.01 0.15 0.02 -0.02 0.01 -0.00 8 7 0.03 0.09 0.04 -0.04 -0.01 0.11 -0.00 0.04 -0.00 9 7 -0.08 0.12 -0.14 -0.00 0.01 0.02 0.10 0.00 0.39 10 6 -0.03 -0.02 -0.04 0.02 -0.00 -0.09 0.03 0.01 0.01 11 6 0.06 0.03 -0.03 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.10 -0.01 -0.04 0.04 0.04 -0.13 -0.02 0.01 0.01 13 6 -0.02 -0.11 -0.05 0.02 -0.00 -0.08 0.06 -0.03 -0.02 14 6 0.21 0.08 -0.06 -0.09 -0.17 0.21 0.16 0.08 -0.04 15 6 0.03 0.07 0.04 -0.01 0.04 0.03 -0.05 0.02 0.08 16 6 -0.04 -0.04 -0.03 0.05 -0.02 -0.06 0.08 -0.03 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.02 -0.06 0.08 -0.10 -0.03 18 6 0.05 -0.01 0.08 -0.00 0.01 0.01 -0.07 0.08 0.01 19 6 -0.05 0.04 0.00 0.04 -0.03 -0.02 0.07 0.01 0.02 20 6 -0.04 -0.15 -0.04 -0.03 0.02 -0.02 0.07 -0.10 -0.02 21 6 -0.08 0.02 -0.03 -0.04 -0.08 -0.01 -0.03 0.03 -0.01 22 6 0.03 -0.06 0.06 0.01 -0.02 0.00 -0.00 0.03 0.01 23 6 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.07 -0.00 0.02 24 6 0.07 -0.05 0.07 -0.01 0.00 0.00 -0.11 0.05 -0.07 25 6 0.07 0.12 0.07 -0.01 0.13 0.13 0.00 0.03 0.00 26 6 0.09 -0.05 0.04 -0.00 -0.00 -0.00 -0.09 0.01 -0.11 27 6 0.04 -0.07 0.06 -0.01 -0.01 -0.00 -0.14 -0.01 -0.10 28 6 0.07 -0.05 0.01 -0.00 -0.01 -0.00 -0.11 -0.05 -0.16 29 6 0.02 -0.07 0.03 -0.01 -0.01 -0.00 -0.14 -0.07 -0.15 30 6 0.04 -0.05 0.01 -0.01 -0.01 -0.00 -0.13 -0.07 -0.17 31 6 -0.01 0.03 -0.05 -0.00 -0.00 0.00 -0.07 -0.04 0.00 32 1 0.06 -0.05 -0.08 -0.03 0.16 0.12 -0.04 -0.05 -0.07 33 1 -0.11 0.00 -0.00 0.04 0.07 -0.20 -0.03 0.03 0.04 34 1 -0.13 -0.03 -0.06 0.12 0.03 -0.10 -0.04 0.01 0.00 35 1 0.24 0.15 0.00 -0.12 -0.32 0.10 0.25 0.14 0.07 36 1 0.26 0.03 -0.14 -0.12 -0.22 0.28 0.22 0.10 -0.18 37 1 0.26 0.09 -0.07 -0.10 -0.13 0.35 0.14 0.06 -0.06 38 1 -0.08 0.03 -0.02 0.06 -0.07 -0.15 0.03 0.02 0.03 39 1 -0.02 -0.25 -0.08 -0.05 0.03 -0.09 0.08 -0.14 -0.04 40 1 -0.07 0.13 0.03 0.07 -0.04 0.00 0.07 0.05 0.03 41 1 -0.04 -0.19 -0.05 -0.07 0.04 -0.01 0.06 -0.14 -0.02 42 1 -0.14 -0.02 -0.08 -0.05 -0.20 -0.07 -0.04 0.03 -0.01 43 1 0.02 -0.13 0.06 0.03 -0.05 -0.01 0.03 0.00 -0.02 44 1 0.15 0.18 0.13 -0.00 0.23 0.23 0.02 0.03 0.01 45 1 0.11 -0.04 0.05 -0.00 0.00 0.00 -0.08 0.03 -0.10 46 1 0.03 -0.08 0.09 -0.01 -0.00 0.00 -0.16 -0.00 -0.07 47 1 0.09 -0.04 -0.01 -0.00 -0.01 -0.00 -0.09 -0.06 -0.19 48 1 -0.00 -0.08 0.03 -0.01 -0.01 -0.00 -0.16 -0.09 -0.16 13 14 15 A A A Frequencies -- 144.7459 161.5156 186.7144 Red. masses -- 8.0313 6.4480 6.9927 Frc consts -- 0.0991 0.0991 0.1436 IR Inten -- 5.3584 2.7902 1.3337 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 0.02 0.05 0.05 0.11 -0.02 0.04 -0.00 2 9 -0.12 0.06 0.01 -0.09 0.06 0.00 -0.08 -0.20 0.03 3 9 -0.04 -0.12 -0.08 -0.05 -0.09 -0.04 -0.03 0.15 -0.06 4 8 -0.08 -0.07 -0.08 -0.06 -0.05 -0.08 -0.12 0.05 -0.07 5 7 0.14 -0.03 0.03 0.03 -0.00 -0.04 0.26 0.15 0.06 6 7 -0.04 0.25 0.08 0.04 -0.14 0.05 -0.00 0.03 0.00 7 7 0.08 -0.05 0.00 0.01 0.04 -0.02 0.11 0.14 0.00 8 7 0.02 -0.14 0.01 -0.00 -0.03 0.03 -0.07 -0.13 -0.02 9 7 -0.02 0.21 0.05 0.12 -0.17 0.11 -0.00 -0.04 0.01 10 6 -0.03 -0.03 -0.03 -0.02 -0.02 -0.03 -0.02 0.08 0.01 11 6 0.01 0.00 0.00 0.03 -0.00 0.01 -0.01 0.09 0.01 12 6 0.11 -0.05 -0.04 0.04 0.00 -0.07 0.19 0.09 -0.03 13 6 -0.06 0.04 0.02 -0.05 0.01 -0.00 -0.03 -0.00 0.08 14 6 0.13 -0.01 0.02 0.21 0.05 -0.02 -0.05 0.07 0.03 15 6 -0.01 0.09 0.05 0.02 -0.01 0.09 -0.01 0.06 0.00 16 6 -0.09 0.04 0.00 -0.07 0.02 -0.01 -0.04 -0.08 0.03 17 6 -0.09 0.14 0.04 -0.08 0.10 0.02 0.03 -0.15 0.03 18 6 -0.03 0.21 0.07 0.07 -0.17 0.01 0.00 -0.03 -0.01 19 6 -0.08 -0.01 -0.03 -0.06 -0.00 -0.02 -0.04 -0.06 -0.02 20 6 -0.09 0.15 0.02 -0.09 0.12 0.02 0.06 -0.19 -0.03 21 6 0.11 -0.09 0.03 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 -0.06 -0.01 23 6 -0.07 0.01 -0.03 -0.07 0.01 -0.02 -0.01 -0.05 -0.03 24 6 -0.01 0.11 0.03 0.04 -0.11 -0.02 0.00 -0.04 -0.01 25 6 0.01 -0.11 -0.01 -0.01 0.03 0.03 -0.10 -0.03 -0.04 26 6 0.02 -0.01 -0.01 0.05 -0.00 -0.04 -0.00 -0.02 -0.00 27 6 0.02 -0.00 -0.00 -0.03 -0.04 -0.00 -0.01 -0.02 -0.00 28 6 0.04 -0.15 -0.05 -0.01 0.14 -0.06 -0.01 0.02 0.00 29 6 0.04 -0.15 -0.05 -0.09 0.11 -0.02 -0.02 0.02 0.01 30 6 0.05 -0.18 -0.06 -0.06 0.17 -0.05 -0.02 0.03 0.01 31 6 0.02 -0.04 -0.02 -0.02 0.06 -0.03 -0.02 0.01 0.01 32 1 0.01 -0.02 -0.02 -0.01 -0.05 -0.05 -0.01 0.11 0.03 33 1 0.13 -0.10 -0.12 0.04 -0.00 -0.13 0.23 -0.02 -0.16 34 1 0.16 -0.05 -0.01 0.08 0.01 -0.04 0.26 0.14 0.03 35 1 0.18 0.01 0.07 0.35 0.08 0.12 -0.09 0.07 -0.00 36 1 0.17 -0.03 -0.06 0.28 0.10 -0.20 -0.07 0.06 0.07 37 1 0.13 0.00 0.05 0.13 0.03 -0.01 -0.03 0.08 0.03 38 1 -0.01 -0.06 -0.06 -0.03 -0.05 -0.08 -0.09 0.05 -0.06 39 1 -0.10 0.19 0.05 -0.10 0.14 0.02 0.06 -0.20 0.05 40 1 -0.07 -0.06 -0.05 -0.05 -0.04 -0.03 -0.08 -0.04 -0.04 41 1 -0.08 0.21 0.03 -0.09 0.18 0.02 0.11 -0.26 -0.06 42 1 0.15 -0.10 0.04 0.03 -0.09 -0.03 0.26 -0.04 0.07 43 1 0.01 0.02 0.03 0.10 -0.14 0.01 0.01 -0.11 -0.02 44 1 -0.06 -0.13 -0.03 -0.02 0.06 0.06 -0.27 -0.08 -0.08 45 1 0.01 0.04 0.01 0.11 -0.02 -0.05 0.00 -0.02 -0.00 46 1 0.01 0.04 0.01 -0.05 -0.09 0.02 -0.01 -0.03 0.00 47 1 0.05 -0.20 -0.07 0.01 0.20 -0.09 -0.01 0.04 0.00 48 1 0.05 -0.19 -0.07 -0.15 0.14 -0.02 -0.03 0.03 0.01 16 17 18 A A A Frequencies -- 201.8881 211.8449 227.3312 Red. masses -- 5.9364 4.2014 1.5556 Frc consts -- 0.1426 0.1111 0.0474 IR Inten -- 2.8996 3.4865 0.0577 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.05 -0.01 0.07 0.02 0.04 -0.02 0.03 -0.03 2 9 -0.11 -0.04 0.15 0.03 0.00 -0.00 -0.01 0.02 0.04 3 9 0.09 0.03 -0.11 0.01 0.00 0.00 0.04 0.01 -0.02 4 8 -0.04 -0.12 -0.04 0.01 -0.04 0.01 -0.02 -0.01 -0.01 5 7 -0.07 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 -0.07 0.15 -0.09 0.01 0.00 0.00 -0.01 -0.02 -0.01 8 7 -0.02 0.06 0.07 -0.00 -0.01 0.01 0.02 -0.00 0.01 9 7 -0.02 0.04 -0.00 -0.12 -0.02 -0.13 -0.03 -0.03 0.01 10 6 0.03 -0.05 0.04 -0.01 -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 -0.01 12 6 0.04 0.08 -0.10 0.01 0.00 -0.00 0.00 -0.01 -0.01 13 6 0.01 -0.05 0.14 0.01 0.00 -0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.10 0.17 0.03 0.03 0.06 -0.02 0.02 15 6 0.02 -0.12 -0.02 -0.06 0.04 0.06 0.00 0.06 -0.02 16 6 -0.02 -0.05 0.12 0.01 -0.00 -0.00 0.01 -0.02 0.03 17 6 0.08 0.01 0.14 0.01 0.00 -0.00 0.03 0.01 0.03 18 6 -0.01 0.04 -0.00 -0.06 0.00 -0.12 -0.00 -0.01 -0.01 19 6 -0.01 -0.03 0.03 0.01 -0.00 0.00 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.01 0.00 -0.00 0.03 0.04 0.02 21 6 -0.04 -0.03 -0.08 0.01 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.10 0.01 0.05 -0.02 -0.11 -0.00 -0.04 -0.03 23 6 0.06 0.02 0.01 0.01 0.00 0.00 0.03 0.00 0.01 24 6 -0.02 0.05 0.00 -0.08 -0.02 -0.13 -0.01 -0.02 -0.01 25 6 -0.04 0.17 0.06 -0.00 -0.00 0.00 0.01 0.00 0.01 26 6 -0.02 0.02 0.01 -0.15 -0.05 -0.02 -0.02 -0.02 0.00 27 6 0.00 0.03 -0.00 0.02 0.00 -0.12 -0.02 -0.02 -0.01 28 6 -0.00 -0.03 0.00 -0.10 -0.03 0.13 -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 0.01 -0.05 -0.00 0.01 0.01 0.15 -0.03 0.02 0.02 31 6 0.01 -0.03 0.00 -0.00 -0.01 0.13 -0.03 0.01 0.02 32 1 0.01 -0.11 -0.04 -0.06 -0.03 -0.01 0.04 -0.01 0.01 33 1 0.04 0.17 -0.17 0.01 -0.00 -0.02 -0.00 0.01 -0.02 34 1 0.12 0.16 -0.03 0.02 0.01 0.01 0.02 -0.01 -0.01 35 1 0.15 -0.02 0.02 0.44 -0.03 0.24 -0.36 0.23 -0.21 36 1 0.02 0.23 -0.23 0.27 0.16 -0.26 -0.01 -0.47 0.33 37 1 -0.21 -0.08 -0.15 -0.04 -0.03 0.12 0.58 0.18 -0.06 38 1 -0.02 -0.13 -0.11 0.03 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.12 0.00 0.19 0.01 0.00 -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 0.10 0.06 0.01 0.00 0.00 0.03 0.07 0.03 42 1 -0.03 -0.13 -0.12 0.01 -0.01 0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.20 0.03 0.12 -0.04 -0.17 0.00 -0.09 -0.03 44 1 -0.03 0.27 0.15 -0.01 -0.00 0.01 0.03 0.02 0.02 45 1 -0.03 0.02 0.01 -0.26 -0.09 -0.04 -0.02 -0.03 -0.00 46 1 0.01 0.05 -0.01 0.08 0.02 -0.20 -0.02 -0.03 -0.01 47 1 -0.01 -0.06 0.01 -0.16 -0.04 0.22 -0.02 0.01 0.01 48 1 0.03 -0.03 -0.01 0.20 0.05 0.04 -0.01 0.01 0.01 19 20 21 A A A Frequencies -- 240.1124 240.8836 278.0188 Red. masses -- 3.0679 4.8871 6.7392 Frc consts -- 0.1042 0.1671 0.3069 IR Inten -- 0.4396 0.4715 0.4878 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.05 0.08 0.04 -0.02 0.04 -0.09 -0.04 0.09 2 9 0.00 0.08 -0.04 0.05 -0.22 -0.07 0.07 0.00 0.00 3 9 -0.07 0.04 0.04 0.02 -0.17 -0.03 0.04 0.03 -0.02 4 8 0.03 -0.00 0.03 0.01 -0.03 0.00 -0.02 -0.11 -0.02 5 7 0.04 0.04 -0.00 0.01 0.02 -0.02 -0.04 -0.07 -0.05 6 7 -0.02 -0.11 0.02 -0.01 -0.04 0.01 -0.14 0.18 0.12 7 7 0.01 0.05 -0.01 -0.00 0.03 -0.01 -0.01 -0.06 -0.03 8 7 -0.02 -0.00 0.00 -0.01 -0.00 0.01 0.04 -0.02 0.03 9 7 -0.01 0.03 -0.02 -0.01 0.01 -0.01 0.16 -0.06 -0.10 10 6 -0.00 0.00 0.02 -0.00 -0.01 0.01 -0.04 -0.02 0.01 11 6 -0.02 -0.04 0.02 -0.01 -0.02 0.01 -0.09 -0.01 0.03 12 6 0.02 0.02 -0.01 0.00 0.01 -0.01 0.01 -0.02 -0.03 13 6 -0.01 -0.01 -0.05 -0.02 0.05 -0.00 -0.01 0.02 0.01 14 6 -0.06 0.08 -0.08 -0.01 0.03 -0.04 -0.16 0.15 -0.09 15 6 -0.00 -0.11 0.05 -0.00 -0.04 0.03 -0.11 0.05 0.09 16 6 -0.00 -0.04 -0.06 -0.03 0.13 0.02 0.01 -0.00 0.02 17 6 -0.04 -0.00 -0.04 -0.01 0.00 -0.01 0.02 0.00 0.00 18 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.07 0.07 0.05 19 6 0.01 -0.12 -0.05 -0.08 0.37 0.08 0.02 -0.02 0.01 20 6 -0.05 -0.00 -0.02 -0.01 -0.04 -0.02 0.04 -0.02 -0.00 21 6 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.07 -0.02 22 6 0.04 0.08 0.02 0.02 0.03 0.01 -0.08 0.02 0.05 23 6 -0.04 -0.05 -0.02 -0.04 0.12 0.02 0.04 -0.01 0.00 24 6 -0.02 0.03 -0.02 -0.01 0.01 -0.01 0.00 -0.09 -0.04 25 6 -0.03 0.02 -0.00 -0.02 0.02 0.01 0.04 -0.02 0.03 26 6 -0.03 0.02 -0.01 -0.02 0.00 -0.00 0.06 -0.12 -0.10 27 6 0.01 0.03 -0.02 0.00 0.01 -0.01 0.09 -0.13 -0.06 28 6 -0.01 -0.02 0.02 -0.01 -0.01 0.01 0.05 0.04 -0.04 29 6 0.03 -0.00 -0.00 0.01 -0.00 0.00 0.09 0.02 -0.01 30 6 0.02 -0.03 0.02 0.01 -0.01 0.01 0.09 0.19 0.00 31 6 0.02 -0.02 0.02 0.01 -0.01 0.01 0.12 0.18 -0.01 32 1 -0.04 -0.07 -0.01 -0.01 -0.05 -0.01 -0.11 -0.04 -0.01 33 1 0.03 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.01 -0.08 34 1 0.03 0.06 0.01 -0.00 0.02 -0.01 0.06 -0.01 -0.00 35 1 -0.43 0.38 -0.24 -0.30 0.25 -0.17 -0.21 0.26 -0.07 36 1 -0.14 -0.21 0.22 -0.07 -0.22 0.19 -0.20 0.25 -0.05 37 1 0.37 0.18 -0.29 0.33 0.13 -0.16 -0.17 0.08 -0.28 38 1 0.02 -0.01 0.01 0.01 -0.03 -0.02 0.04 -0.10 -0.05 39 1 -0.06 0.03 -0.06 0.00 -0.10 -0.04 0.04 -0.01 0.01 40 1 0.03 -0.14 -0.03 -0.09 0.42 0.09 0.01 -0.03 -0.00 41 1 -0.07 0.06 -0.00 0.04 -0.25 -0.06 0.03 -0.04 -0.00 42 1 0.04 -0.00 0.00 0.01 -0.02 -0.01 -0.02 -0.10 -0.04 43 1 0.06 0.18 0.01 0.03 0.07 0.00 -0.06 -0.07 0.04 44 1 -0.07 0.02 -0.01 -0.03 0.04 0.02 0.07 0.02 0.06 45 1 -0.05 0.02 -0.01 -0.03 -0.00 -0.01 0.10 -0.19 -0.12 46 1 0.02 0.05 -0.04 0.01 0.02 -0.02 0.13 -0.17 -0.13 47 1 -0.02 -0.04 0.04 -0.01 -0.02 0.02 0.02 0.03 -0.00 48 1 0.06 -0.01 -0.00 0.03 -0.00 0.00 0.05 0.02 -0.01 22 23 24 A A A Frequencies -- 284.9350 288.3843 302.0357 Red. masses -- 6.7468 4.7959 8.4693 Frc consts -- 0.3227 0.2350 0.4552 IR Inten -- 0.5856 0.1248 4.3331 Atom AN X Y Z X Y Z X Y Z 1 16 0.18 -0.04 -0.04 -0.08 -0.10 -0.06 -0.03 0.07 -0.08 2 9 -0.03 0.00 -0.00 -0.04 -0.00 -0.01 -0.20 -0.05 -0.00 3 9 -0.02 -0.01 0.00 -0.03 -0.02 0.03 -0.10 -0.04 0.14 4 8 -0.03 0.07 -0.05 0.08 0.02 0.08 0.42 -0.13 0.24 5 7 -0.02 -0.04 -0.01 0.06 0.11 0.04 0.05 -0.01 -0.14 6 7 0.09 0.12 -0.00 -0.01 -0.03 -0.01 0.01 0.14 -0.02 7 7 -0.01 -0.04 -0.01 0.01 0.10 0.02 -0.01 0.07 -0.11 8 7 0.02 -0.00 0.00 -0.07 0.03 -0.02 0.01 -0.06 0.07 9 7 -0.12 -0.16 0.05 0.07 -0.05 -0.05 -0.02 -0.01 0.02 10 6 0.03 0.02 -0.03 0.01 -0.01 0.02 0.07 -0.03 0.08 11 6 0.08 0.03 -0.03 0.01 -0.06 -0.01 0.01 -0.01 0.05 12 6 0.00 -0.01 -0.01 -0.01 0.04 0.04 0.02 0.02 0.01 13 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.04 0.03 -0.01 14 6 -0.13 0.03 -0.04 0.20 -0.16 0.07 -0.04 0.11 -0.04 15 6 0.11 0.01 -0.04 -0.01 -0.07 -0.03 0.02 0.10 -0.04 16 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 -0.04 17 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 18 6 0.06 0.14 0.03 -0.04 0.07 0.03 0.01 0.01 -0.01 19 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.05 20 6 -0.01 0.01 -0.00 -0.02 0.01 0.00 -0.04 -0.03 -0.02 21 6 -0.01 -0.02 -0.01 0.02 0.08 0.02 0.07 -0.11 -0.05 22 6 0.09 0.24 0.04 -0.12 0.19 0.05 0.01 -0.10 -0.05 23 6 -0.02 0.00 -0.00 -0.02 0.00 -0.00 -0.06 -0.02 -0.02 24 6 0.05 -0.08 0.01 0.00 -0.05 -0.01 0.02 -0.01 0.02 25 6 0.02 -0.01 0.00 -0.07 0.04 -0.02 -0.03 0.06 0.04 26 6 0.02 -0.18 0.02 0.03 -0.10 -0.05 0.02 -0.00 0.02 27 6 -0.04 -0.17 -0.01 0.04 -0.09 -0.03 -0.01 -0.01 0.02 28 6 -0.04 -0.01 0.05 0.02 0.02 -0.02 0.00 -0.00 0.00 29 6 -0.11 -0.04 0.01 0.03 -0.00 -0.01 -0.03 -0.00 0.01 30 6 -0.16 0.12 0.09 0.02 0.12 0.01 -0.03 -0.00 0.00 31 6 -0.19 0.10 0.09 0.03 0.11 0.00 -0.04 -0.00 -0.00 32 1 0.10 0.07 0.02 0.00 -0.07 -0.02 0.06 -0.06 0.07 33 1 -0.01 0.01 0.01 -0.00 -0.02 0.08 0.01 -0.01 0.09 34 1 -0.00 -0.05 -0.03 -0.06 0.07 0.03 -0.10 0.12 0.00 35 1 -0.09 -0.09 -0.07 0.20 -0.15 0.08 -0.02 0.17 0.01 36 1 -0.19 0.25 0.01 0.26 -0.39 0.01 -0.05 0.23 -0.06 37 1 -0.33 -0.06 -0.08 0.34 -0.05 0.23 -0.10 0.05 -0.16 38 1 -0.05 0.07 -0.00 0.04 0.01 0.05 0.35 -0.17 -0.01 39 1 -0.02 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 -0.01 0.02 -0.00 -0.02 0.02 0.00 -0.01 -0.03 -0.03 42 1 -0.02 -0.02 -0.01 0.05 0.10 0.04 0.12 -0.22 -0.08 43 1 0.09 0.31 0.04 -0.16 0.29 0.09 0.01 -0.22 -0.05 44 1 0.04 -0.01 0.01 -0.12 0.01 -0.06 -0.08 0.14 0.12 45 1 0.02 -0.29 -0.02 0.06 -0.17 -0.08 0.02 0.01 0.03 46 1 -0.07 -0.28 0.03 0.06 -0.14 -0.06 -0.03 -0.02 0.05 47 1 0.00 0.02 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.02 48 1 -0.09 -0.05 0.01 0.01 -0.01 -0.01 -0.04 -0.00 0.01 25 26 27 A A A Frequencies -- 321.5928 344.0920 361.3988 Red. masses -- 8.1046 7.2375 4.5596 Frc consts -- 0.4938 0.5049 0.3509 IR Inten -- 2.0512 8.0351 3.0409 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.10 -0.00 0.00 -0.00 -0.00 -0.03 -0.03 2 9 -0.27 -0.09 0.09 0.22 0.07 -0.04 0.05 -0.03 -0.03 3 9 0.00 -0.02 0.16 -0.03 0.03 -0.21 -0.08 0.08 -0.09 4 8 0.02 0.39 -0.06 -0.04 0.25 0.23 0.08 -0.01 0.00 5 7 -0.03 -0.11 -0.12 0.08 -0.05 -0.20 -0.11 -0.09 -0.01 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 0.06 -0.17 -0.04 -0.12 0.01 8 7 0.08 -0.05 0.04 0.06 -0.09 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 -0.12 -0.06 -0.02 0.09 0.04 0.08 0.02 11 6 0.02 0.08 -0.08 -0.00 -0.02 0.01 -0.01 0.06 0.03 12 6 0.01 -0.04 -0.04 -0.06 -0.05 0.04 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 -0.08 0.04 0.01 -0.04 0.03 0.07 0.04 0.07 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 0.08 0.01 17 6 0.03 0.03 0.01 -0.04 -0.03 0.02 -0.06 0.11 0.06 18 6 -0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.07 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 0.02 21 6 0.03 -0.12 -0.06 0.12 -0.16 -0.09 -0.08 -0.04 -0.02 22 6 -0.02 0.02 0.03 -0.00 -0.00 -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 -0.05 0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.04 -0.02 0.01 -0.02 0.05 0.02 0.08 -0.03 0.02 26 6 -0.05 0.01 -0.05 0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.01 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 -0.02 -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 -0.00 -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 0.22 -0.11 0.02 -0.04 0.02 -0.02 0.08 0.04 33 1 -0.02 -0.01 0.11 -0.05 -0.16 0.12 0.15 0.30 -0.28 34 1 -0.11 -0.11 -0.12 -0.22 0.15 0.05 0.44 0.05 0.10 35 1 -0.04 -0.19 -0.05 0.07 -0.11 0.05 0.07 0.07 0.09 36 1 -0.03 -0.16 0.11 0.02 -0.00 -0.02 0.10 -0.07 0.04 37 1 0.01 -0.02 0.17 -0.07 -0.06 0.08 0.15 0.09 0.13 38 1 -0.11 0.39 0.12 -0.25 0.22 0.25 0.11 -0.00 -0.03 39 1 0.03 0.06 0.03 -0.07 -0.01 0.01 -0.10 0.15 0.04 40 1 0.06 0.04 -0.06 -0.07 -0.00 0.12 0.00 -0.09 0.05 41 1 0.08 -0.03 -0.06 -0.10 0.01 0.10 0.02 -0.30 -0.01 42 1 0.03 -0.17 -0.08 0.20 -0.30 -0.11 -0.14 -0.03 -0.04 43 1 -0.01 0.06 0.03 0.00 -0.01 -0.00 -0.04 0.14 0.03 44 1 0.07 0.04 0.07 -0.10 0.14 0.11 0.18 0.00 0.04 45 1 -0.07 -0.00 -0.05 0.01 0.00 0.00 0.01 -0.01 0.00 46 1 0.05 0.05 -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 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 389.3247 403.2029 408.5384 Red. masses -- 6.4392 4.9107 2.9850 Frc consts -- 0.5751 0.4704 0.2935 IR Inten -- 0.5938 5.6617 0.1965 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.05 -0.05 0.00 0.01 0.01 2 9 -0.00 -0.00 0.05 -0.01 0.01 -0.00 0.00 -0.00 0.01 3 9 -0.06 0.01 -0.22 -0.02 -0.07 -0.05 0.00 0.01 -0.01 4 8 0.24 0.07 -0.06 0.04 0.02 -0.02 0.01 -0.01 -0.01 5 7 -0.03 0.04 0.09 -0.02 -0.03 0.02 0.01 0.01 -0.00 6 7 -0.00 0.09 0.08 0.05 -0.09 -0.02 -0.00 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 -0.01 -0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 0.00 10 6 0.13 0.02 -0.12 0.04 0.04 -0.01 -0.00 -0.00 -0.01 11 6 0.08 -0.04 -0.15 0.03 0.15 0.13 -0.00 -0.01 -0.02 12 6 0.06 0.01 -0.04 0.06 0.04 -0.04 -0.02 -0.01 0.00 13 6 0.06 -0.08 -0.00 0.06 -0.18 -0.04 -0.01 0.02 0.00 14 6 -0.06 -0.14 -0.13 -0.01 0.21 0.15 -0.00 -0.02 -0.01 15 6 0.01 -0.02 0.01 0.03 0.04 0.01 -0.01 0.00 0.00 16 6 0.02 -0.04 0.03 0.02 -0.09 -0.03 -0.00 0.01 0.01 17 6 -0.05 -0.09 0.05 0.03 -0.19 -0.03 -0.01 0.02 0.00 18 6 0.01 0.02 0.04 0.01 -0.04 0.01 0.00 -0.01 -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 0.16 0.06 0.00 -0.02 -0.00 21 6 -0.05 0.10 0.04 -0.01 -0.02 0.01 0.01 0.00 0.00 22 6 0.04 -0.11 0.02 -0.06 0.07 0.04 0.01 -0.02 -0.00 23 6 -0.12 -0.01 0.10 -0.06 0.11 0.04 0.01 -0.02 0.00 24 6 -0.03 0.03 -0.05 -0.02 -0.00 -0.04 0.00 0.01 0.01 25 6 -0.01 -0.00 -0.02 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 0.00 -0.04 -0.03 -0.02 -0.04 0.04 -0.19 -0.06 27 6 -0.00 -0.00 -0.06 -0.01 0.05 -0.03 -0.04 0.20 0.07 28 6 -0.03 -0.02 -0.00 -0.03 0.04 0.01 -0.03 0.20 0.06 29 6 0.02 0.01 -0.02 0.02 -0.02 -0.03 0.03 -0.19 -0.06 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 -0.02 0.02 0.00 -0.01 -0.01 32 1 0.01 0.00 -0.18 0.03 0.22 0.16 -0.01 -0.01 -0.02 33 1 0.05 0.09 -0.07 0.07 0.10 -0.19 -0.03 -0.04 0.07 34 1 0.13 -0.10 -0.06 0.22 0.01 0.02 -0.08 -0.02 -0.03 35 1 -0.12 -0.28 -0.25 0.00 0.26 0.18 -0.00 -0.02 -0.02 36 1 -0.13 -0.10 0.01 -0.00 0.26 0.13 -0.00 -0.02 -0.01 37 1 -0.12 -0.15 -0.08 -0.01 0.19 0.08 0.00 -0.01 -0.01 38 1 0.21 0.06 -0.03 -0.01 0.01 -0.05 0.02 -0.01 -0.01 39 1 -0.11 -0.10 -0.02 0.03 -0.29 -0.07 -0.01 0.04 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 0.27 0.09 -0.00 -0.04 -0.00 42 1 -0.08 0.17 0.06 -0.03 -0.01 0.01 0.01 -0.00 0.00 43 1 0.05 -0.21 0.01 -0.12 0.16 0.09 0.01 0.02 -0.00 44 1 0.01 -0.06 -0.07 0.06 -0.04 0.00 -0.01 0.00 -0.00 45 1 -0.08 -0.00 -0.04 -0.05 -0.07 -0.06 0.08 -0.43 -0.14 46 1 0.02 -0.01 -0.10 -0.00 0.11 -0.04 -0.07 0.40 0.14 47 1 -0.04 -0.06 0.02 -0.06 0.07 0.05 -0.07 0.41 0.13 48 1 0.06 0.01 -0.02 0.05 -0.04 -0.03 0.07 -0.43 -0.14 31 32 33 A A A Frequencies -- 415.1402 445.1543 468.7362 Red. masses -- 2.6380 5.8765 5.3383 Frc consts -- 0.2679 0.6861 0.6910 IR Inten -- 1.8589 0.1123 0.4599 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 -0.01 -0.01 0.01 3 9 -0.03 -0.04 0.07 -0.03 0.01 0.04 0.01 -0.00 -0.01 4 8 -0.08 0.06 0.10 -0.08 -0.07 0.00 0.01 0.01 -0.02 5 7 -0.04 -0.02 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 -0.01 0.05 0.01 0.22 -0.03 0.11 -0.03 -0.12 -0.07 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 -0.01 0.01 0.01 -0.01 0.00 9 7 0.00 -0.01 -0.00 -0.05 -0.03 -0.04 0.04 -0.12 -0.03 10 6 -0.01 -0.04 0.09 0.00 -0.02 0.06 0.00 0.02 -0.02 11 6 0.02 -0.08 -0.02 0.13 0.01 0.01 -0.04 0.02 0.04 12 6 0.17 0.08 0.01 -0.03 -0.01 0.05 -0.01 0.00 -0.01 13 6 0.01 -0.05 0.01 -0.01 0.02 0.02 0.00 0.02 -0.01 14 6 -0.01 -0.08 -0.05 -0.01 0.01 0.01 0.02 0.04 0.04 15 6 0.01 -0.03 -0.01 0.14 0.01 -0.02 -0.02 -0.06 -0.01 16 6 -0.02 -0.02 -0.03 -0.02 0.01 -0.02 0.01 0.02 0.00 17 6 0.04 -0.05 -0.01 -0.01 0.10 0.03 0.00 -0.04 -0.02 18 6 -0.00 0.02 0.01 0.12 -0.00 0.18 -0.04 0.06 -0.03 19 6 -0.01 0.01 -0.06 -0.01 0.02 -0.03 0.01 -0.02 0.01 20 6 0.01 0.06 -0.04 0.03 -0.06 -0.04 -0.01 0.02 0.02 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 0.02 -0.11 0.18 0.02 -0.12 -0.08 23 6 -0.01 0.05 -0.05 0.01 -0.05 -0.05 -0.00 0.02 0.02 24 6 -0.00 0.01 0.00 -0.05 0.13 -0.12 -0.05 0.29 0.14 25 6 0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 0.00 -0.02 -0.01 -0.11 0.01 -0.12 0.02 0.03 0.04 27 6 -0.00 0.01 0.00 -0.02 0.05 -0.19 -0.00 0.02 0.06 28 6 -0.00 0.01 0.00 -0.07 -0.06 -0.01 0.05 -0.18 -0.06 29 6 0.00 -0.03 -0.01 0.06 -0.01 -0.10 0.02 -0.20 -0.04 30 6 -0.00 0.01 0.00 -0.01 0.02 0.04 -0.01 0.09 0.02 31 6 -0.00 0.02 0.01 0.02 0.04 0.16 -0.06 0.31 0.06 32 1 0.04 -0.12 -0.02 0.21 -0.02 0.06 -0.07 0.04 0.03 33 1 0.19 0.24 -0.45 -0.04 -0.04 0.17 -0.01 -0.01 0.03 34 1 0.56 0.19 0.23 -0.15 0.01 0.01 -0.04 -0.02 -0.03 35 1 0.00 -0.10 -0.05 -0.05 -0.06 -0.06 0.03 0.10 0.09 36 1 -0.02 -0.04 -0.04 -0.07 0.10 0.10 0.05 -0.01 -0.01 37 1 -0.04 -0.10 -0.06 -0.08 -0.03 -0.02 0.07 0.06 0.04 38 1 -0.18 0.05 0.12 -0.06 -0.07 -0.03 0.02 0.01 -0.02 39 1 0.06 -0.09 0.00 -0.02 0.19 0.06 0.01 -0.09 -0.03 40 1 -0.04 0.00 -0.09 -0.05 0.09 -0.03 0.03 -0.07 0.01 41 1 0.06 0.10 -0.05 0.07 -0.07 -0.06 -0.03 0.01 0.02 42 1 -0.07 0.04 -0.01 0.02 -0.03 -0.01 -0.00 -0.01 -0.00 43 1 0.02 -0.11 -0.02 -0.12 -0.16 0.29 0.06 -0.11 -0.11 44 1 0.06 0.01 -0.00 -0.02 0.02 0.01 0.01 -0.00 0.00 45 1 0.01 -0.05 -0.02 -0.23 -0.07 -0.15 0.08 -0.16 -0.02 46 1 -0.00 0.02 0.01 0.03 0.02 -0.27 0.02 -0.17 0.02 47 1 -0.00 0.02 0.01 -0.10 -0.16 0.02 0.11 -0.44 -0.16 48 1 0.01 -0.06 -0.02 0.20 -0.07 -0.12 0.04 -0.47 -0.13 34 35 36 A A A Frequencies -- 483.2626 519.7987 529.6693 Red. masses -- 3.1509 6.6720 5.5186 Frc consts -- 0.4336 1.0621 0.9122 IR Inten -- 7.1473 3.7505 22.0641 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 -0.02 2 9 0.02 -0.04 -0.02 0.23 0.01 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 0.12 0.03 0.13 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 -0.00 -0.02 0.00 -0.00 0.00 0.01 -0.00 0.03 8 7 0.00 -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 -0.02 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 -0.04 -0.15 13 6 -0.04 0.19 0.05 -0.01 -0.04 0.13 -0.19 -0.01 -0.08 14 6 0.01 -0.04 -0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -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 -0.01 0.14 17 6 0.04 -0.19 -0.04 -0.05 -0.04 0.14 -0.12 0.00 -0.13 18 6 0.02 -0.00 0.02 -0.02 -0.00 -0.02 0.06 -0.04 0.05 19 6 0.03 -0.15 -0.04 0.03 0.06 -0.21 -0.00 -0.02 0.04 20 6 -0.02 0.10 0.02 -0.01 0.05 -0.22 -0.09 0.02 -0.16 21 6 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.02 0.02 22 6 0.01 0.00 0.03 -0.01 0.01 -0.03 0.03 0.02 0.07 23 6 -0.02 0.12 0.02 -0.09 0.04 -0.26 0.11 0.03 -0.01 24 6 0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.03 0.03 -0.02 25 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.01 26 6 -0.01 0.00 -0.01 -0.00 -0.00 0.01 0.02 0.02 -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 0.01 0.00 -0.00 -0.01 0.00 0.02 -0.01 -0.01 29 6 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.02 0.00 -0.04 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 31 6 0.00 -0.02 0.02 0.00 0.02 -0.02 -0.02 0.01 0.07 32 1 0.00 -0.02 -0.04 -0.00 0.06 -0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.02 0.16 -0.05 -0.02 0.18 0.05 -0.06 -0.58 34 1 -0.13 -0.01 -0.01 -0.16 -0.07 -0.08 0.33 0.03 0.03 35 1 0.01 -0.07 -0.05 -0.01 -0.03 -0.03 0.02 -0.02 0.01 36 1 0.01 -0.07 -0.02 -0.01 -0.01 0.03 0.02 -0.06 -0.07 37 1 0.02 -0.02 0.03 -0.00 0.01 0.03 0.00 0.01 0.04 38 1 -0.11 -0.06 -0.13 0.16 0.02 -0.01 0.07 0.02 0.08 39 1 0.13 -0.58 -0.12 0.08 -0.03 0.26 -0.03 -0.01 -0.06 40 1 0.11 -0.56 -0.13 -0.18 0.07 -0.38 -0.16 -0.05 -0.11 41 1 0.01 0.01 -0.00 0.30 0.14 -0.32 -0.25 -0.03 -0.11 42 1 -0.00 -0.04 -0.02 0.01 -0.00 0.00 0.01 0.05 0.03 43 1 -0.01 -0.00 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 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.02 46 1 -0.00 0.01 -0.02 -0.00 -0.01 0.02 0.00 0.02 -0.04 47 1 -0.01 0.02 0.01 -0.00 -0.01 0.00 0.03 -0.02 -0.03 48 1 0.02 0.03 -0.00 -0.02 -0.02 0.01 0.06 -0.00 -0.04 37 38 39 A A A Frequencies -- 541.6873 570.4117 572.4040 Red. masses -- 8.7781 6.5208 4.5169 Frc consts -- 1.5176 1.2501 0.8720 IR Inten -- 10.6558 3.2173 12.0063 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.13 0.00 -0.02 0.03 0.00 -0.03 0.01 2 9 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.03 3 9 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.02 4 8 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.02 0.01 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.04 -0.00 0.02 -0.03 0.02 -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 0.10 -0.15 -0.07 -0.03 -0.13 0.05 -0.11 0.00 10 6 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 0.01 11 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.03 -0.05 12 6 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 13 6 -0.02 0.00 -0.01 0.01 -0.00 0.01 -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 -0.02 -0.02 0.03 0.00 -0.01 0.11 0.01 16 6 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.03 -0.02 -0.01 17 6 -0.01 0.00 -0.02 0.02 -0.00 0.02 0.03 0.00 0.02 18 6 -0.08 -0.05 0.11 -0.00 -0.03 -0.04 0.02 -0.09 -0.02 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 -0.01 0.02 0.00 0.02 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 -0.02 0.04 -0.03 -0.01 0.07 0.02 23 6 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.24 -0.08 0.10 0.08 -0.10 0.08 -0.00 -0.14 -0.08 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 0.05 0.02 0.11 -0.04 0.08 -0.01 27 6 -0.16 -0.08 0.15 0.06 0.04 0.10 -0.05 0.10 0.00 28 6 -0.26 -0.03 -0.04 -0.11 0.01 -0.18 0.04 -0.06 0.05 29 6 -0.12 -0.07 0.15 -0.06 0.03 -0.21 0.03 -0.07 0.06 30 6 0.08 0.03 -0.05 -0.06 -0.09 -0.17 0.07 -0.23 -0.03 31 6 0.29 0.06 -0.05 0.19 0.06 0.49 -0.12 0.34 -0.06 32 1 0.03 -0.00 0.01 -0.01 0.00 -0.02 0.04 0.00 -0.05 33 1 0.00 -0.01 -0.05 -0.00 0.01 0.04 -0.00 0.01 0.01 34 1 0.03 0.00 0.00 -0.02 0.00 0.00 -0.00 0.01 0.01 35 1 -0.01 -0.02 -0.02 0.00 -0.03 -0.02 -0.02 -0.11 -0.09 36 1 -0.01 0.01 0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.02 37 1 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.04 -0.02 0.02 38 1 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.04 -0.03 -0.06 39 1 -0.00 -0.00 -0.01 0.02 0.00 0.02 0.03 0.00 0.03 40 1 -0.01 -0.02 -0.01 -0.00 0.02 0.01 -0.04 0.01 -0.00 41 1 -0.03 -0.01 -0.01 0.04 0.01 0.01 0.05 0.01 0.01 42 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.04 0.01 0.14 0.01 0.05 -0.07 -0.02 0.10 0.03 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.16 -0.04 0.00 0.19 0.24 0.19 -0.17 0.44 0.11 46 1 -0.12 -0.05 0.08 -0.06 0.15 0.29 -0.07 0.46 0.06 47 1 -0.37 -0.11 0.13 -0.04 0.24 -0.27 -0.05 0.23 0.21 48 1 -0.34 -0.10 0.13 -0.25 0.15 -0.18 0.03 0.24 0.16 40 41 42 A A A Frequencies -- 588.7904 601.0268 619.2397 Red. masses -- 4.9456 2.2139 5.7285 Frc consts -- 1.0102 0.4712 1.2942 IR Inten -- 2.4891 44.6939 1.8692 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.07 0.01 0.03 -0.06 -0.06 -0.03 0.09 2 9 0.03 0.05 -0.14 0.02 0.01 -0.05 0.01 -0.06 -0.02 3 9 0.03 -0.02 0.09 -0.00 -0.01 0.03 0.00 0.06 0.02 4 8 0.08 -0.03 0.00 0.01 0.05 -0.05 0.01 0.05 0.02 5 7 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.01 6 7 0.02 -0.06 -0.05 -0.01 0.01 0.05 0.04 0.04 -0.13 7 7 0.01 -0.01 0.00 0.01 0.02 0.02 0.03 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 0.01 0.03 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.01 10 6 -0.04 0.04 -0.02 -0.00 -0.01 -0.05 0.02 -0.11 -0.03 11 6 0.02 0.12 -0.13 -0.06 -0.05 0.06 0.17 -0.03 0.07 12 6 -0.02 0.01 -0.03 -0.02 -0.04 -0.09 -0.02 -0.09 -0.11 13 6 -0.07 -0.04 0.08 -0.03 -0.01 0.03 0.00 -0.08 -0.01 14 6 -0.01 -0.04 -0.06 -0.00 0.02 0.04 0.01 0.05 0.05 15 6 -0.04 0.22 -0.01 -0.01 -0.12 0.01 0.12 0.02 -0.03 16 6 -0.18 -0.09 -0.03 -0.09 0.03 0.01 -0.09 0.33 0.08 17 6 0.12 -0.00 0.09 0.06 -0.01 0.04 0.00 -0.02 -0.01 18 6 0.01 -0.07 -0.04 -0.00 0.04 0.04 -0.01 0.02 -0.07 19 6 -0.19 -0.04 0.03 -0.08 -0.03 0.01 -0.02 -0.00 0.01 20 6 0.13 0.02 0.05 0.06 0.01 0.03 -0.01 0.06 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 0.02 -0.01 0.01 0.00 -0.01 0.07 -0.28 -0.06 24 6 -0.02 0.08 0.04 0.01 -0.03 -0.02 -0.01 -0.01 0.02 25 6 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 0.01 -0.01 26 6 -0.01 0.00 0.01 0.02 -0.00 -0.02 -0.05 -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 -0.02 -0.01 0.02 0.01 0.00 -0.06 -0.01 0.00 29 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 30 6 -0.02 0.10 0.03 0.01 -0.03 -0.01 -0.00 0.00 -0.01 31 6 0.03 -0.08 -0.03 -0.01 0.02 0.02 0.02 0.02 -0.04 32 1 0.04 0.07 -0.14 -0.09 -0.00 0.05 0.22 -0.02 0.12 33 1 -0.02 0.00 -0.02 -0.02 -0.04 -0.08 -0.00 -0.08 -0.24 34 1 -0.02 -0.01 -0.04 -0.00 -0.08 -0.10 0.10 -0.08 -0.05 35 1 -0.02 -0.26 -0.19 0.02 0.15 0.13 -0.06 0.06 -0.00 36 1 -0.04 -0.09 0.03 0.04 0.01 -0.05 -0.08 0.26 0.18 37 1 -0.07 0.01 0.14 0.05 0.02 -0.04 -0.09 -0.05 -0.13 38 1 0.22 -0.01 -0.02 0.67 0.21 0.45 -0.13 0.03 0.09 39 1 0.20 0.01 0.17 0.12 0.01 0.10 -0.01 0.05 0.02 40 1 -0.31 -0.00 -0.06 -0.12 -0.08 -0.04 -0.03 -0.03 -0.02 41 1 0.21 0.03 0.03 0.10 0.04 0.02 -0.10 0.45 0.10 42 1 0.02 -0.00 0.01 0.04 0.05 0.04 0.06 0.12 0.07 43 1 -0.01 0.26 -0.02 0.00 -0.15 0.04 0.03 0.03 -0.16 44 1 0.00 -0.01 -0.00 -0.03 -0.02 -0.03 -0.02 -0.01 -0.04 45 1 0.03 -0.20 -0.06 -0.00 0.07 0.01 -0.03 -0.02 0.04 46 1 0.03 -0.19 -0.05 -0.01 0.06 0.00 0.00 -0.01 0.03 47 1 0.02 -0.22 -0.07 0.01 0.09 0.03 -0.07 -0.01 0.01 48 1 0.01 -0.19 -0.06 0.01 0.08 0.02 -0.05 -0.00 0.00 43 44 45 A A A Frequencies -- 630.5298 631.9194 646.5109 Red. masses -- 1.8673 4.3036 2.8403 Frc consts -- 0.4374 1.0125 0.6995 IR Inten -- 57.1066 27.6830 20.5172 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.02 0.05 0.04 -0.01 -0.08 -0.01 -0.01 -0.02 2 9 -0.02 0.00 0.03 -0.02 -0.03 0.01 -0.00 0.02 -0.01 3 9 0.01 -0.01 -0.02 -0.10 0.01 -0.04 -0.04 -0.03 -0.01 4 8 -0.06 -0.02 0.00 -0.07 -0.00 0.02 0.02 0.05 0.03 5 7 -0.02 -0.01 -0.02 -0.02 -0.02 -0.02 -0.04 -0.04 -0.02 6 7 0.03 0.02 -0.06 -0.04 -0.04 0.08 -0.01 -0.00 0.00 7 7 0.01 0.01 -0.00 0.01 0.02 0.01 0.04 0.05 0.05 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 -0.03 -0.00 0.01 -0.00 0.00 0.00 10 6 -0.00 -0.01 0.03 -0.01 -0.04 0.01 0.00 -0.10 -0.05 11 6 0.07 -0.02 0.01 -0.09 -0.05 -0.00 0.02 -0.06 0.06 12 6 0.01 0.01 0.01 -0.00 -0.02 -0.01 -0.03 -0.11 -0.12 13 6 -0.00 0.03 -0.02 0.10 -0.01 -0.01 0.04 -0.00 0.02 14 6 0.01 -0.01 -0.01 -0.02 -0.05 -0.06 -0.01 0.02 0.02 15 6 0.05 0.06 -0.02 -0.13 0.23 0.09 -0.00 0.06 0.04 16 6 0.05 -0.03 -0.01 0.10 0.12 -0.01 0.02 0.01 -0.01 17 6 -0.03 0.01 -0.04 0.05 -0.05 0.01 0.02 0.10 0.07 18 6 0.01 -0.02 -0.03 0.03 -0.16 0.00 0.00 -0.04 -0.01 19 6 0.05 -0.02 -0.00 0.11 0.06 -0.03 0.04 -0.06 -0.03 20 6 -0.03 -0.04 -0.03 0.01 0.04 0.08 0.07 -0.10 0.03 21 6 0.01 0.00 0.01 0.02 0.02 0.01 0.04 0.06 0.03 22 6 -0.02 0.01 -0.03 0.02 0.04 0.06 -0.01 0.01 -0.00 23 6 -0.03 0.12 0.04 -0.03 -0.15 -0.03 -0.06 0.18 0.04 24 6 -0.01 0.00 0.01 0.00 0.04 -0.00 0.00 0.01 0.00 25 6 -0.02 -0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.01 26 6 -0.03 -0.00 0.02 0.03 0.06 -0.02 -0.00 0.01 0.01 27 6 -0.00 0.00 0.01 -0.02 0.03 -0.01 0.00 0.01 0.00 28 6 -0.03 -0.01 0.00 0.06 -0.02 -0.01 0.00 -0.01 -0.00 29 6 -0.00 -0.01 0.00 0.01 -0.03 -0.01 0.00 -0.01 -0.01 30 6 -0.00 0.01 -0.00 -0.01 0.05 0.03 -0.00 0.01 0.00 31 6 0.01 0.01 -0.02 -0.00 -0.03 0.03 -0.00 -0.00 -0.00 32 1 0.13 -0.05 0.04 -0.10 -0.08 -0.03 0.02 -0.03 0.08 33 1 0.00 0.04 0.01 0.00 0.01 -0.07 -0.02 -0.10 -0.24 34 1 0.02 0.04 0.03 0.06 0.02 0.04 0.07 -0.11 -0.08 35 1 -0.02 -0.04 -0.04 -0.01 -0.00 -0.02 -0.03 0.12 0.05 36 1 -0.03 0.06 0.05 -0.01 -0.04 -0.09 -0.03 0.13 0.03 37 1 -0.05 -0.04 -0.04 -0.02 -0.05 -0.08 -0.02 -0.04 -0.14 38 1 0.72 0.16 0.50 0.35 0.09 0.33 -0.54 -0.06 -0.18 39 1 -0.02 0.01 -0.03 -0.00 0.04 0.00 0.03 -0.02 0.02 40 1 0.09 -0.12 -0.00 0.24 0.12 0.11 0.12 -0.27 -0.05 41 1 -0.05 -0.21 -0.05 0.03 0.29 0.11 0.20 -0.39 -0.07 42 1 0.04 0.01 0.02 0.05 0.04 0.04 0.11 0.16 0.11 43 1 0.01 0.09 -0.05 -0.10 0.35 0.17 -0.03 0.10 0.02 44 1 -0.04 -0.01 -0.01 -0.03 -0.00 -0.02 -0.01 -0.01 -0.03 45 1 -0.02 -0.03 0.01 0.04 -0.08 -0.07 0.00 -0.02 -0.00 46 1 0.00 -0.02 0.01 0.01 -0.07 -0.05 0.01 -0.01 -0.00 47 1 -0.04 -0.04 0.00 0.09 -0.17 -0.07 0.01 -0.04 -0.02 48 1 -0.02 -0.03 -0.01 0.06 -0.15 -0.05 0.01 -0.04 -0.02 46 47 48 A A A Frequencies -- 660.1304 674.1444 694.2727 Red. masses -- 7.4217 3.7843 3.9449 Frc consts -- 1.9055 1.0133 1.1203 IR Inten -- 0.4339 14.0624 7.6736 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 0.00 0.00 0.00 0.19 0.12 0.15 0.00 0.01 0.01 6 7 0.01 -0.03 0.07 -0.01 0.03 0.00 0.05 -0.15 -0.05 7 7 -0.00 -0.00 -0.00 -0.12 -0.05 -0.07 0.07 0.04 0.05 8 7 0.00 0.00 0.00 0.09 0.14 0.08 0.11 0.07 0.08 9 7 0.01 -0.02 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.01 0.01 -0.00 0.02 -0.05 -0.04 -0.09 -0.00 -0.01 11 6 -0.03 -0.00 -0.01 0.03 -0.06 0.05 -0.05 0.07 -0.06 12 6 -0.00 0.00 0.00 0.05 -0.09 -0.01 -0.07 -0.01 -0.08 13 6 0.01 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 0.02 0.04 0.00 0.03 0.03 -0.02 0.09 -0.04 16 6 0.01 -0.01 -0.01 -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 -0.01 0.03 0.01 -0.07 -0.02 -0.04 0.23 0.06 19 6 0.01 0.01 -0.00 -0.02 -0.03 -0.00 0.07 0.02 -0.02 20 6 0.01 0.01 0.01 0.01 -0.03 -0.01 0.06 -0.01 0.06 21 6 -0.00 -0.00 -0.00 -0.16 -0.08 -0.13 -0.05 -0.05 -0.03 22 6 0.02 -0.01 0.06 -0.01 0.01 -0.00 0.01 -0.04 -0.00 23 6 -0.00 -0.02 -0.00 -0.01 0.04 0.01 -0.04 -0.01 0.00 24 6 0.04 -0.02 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 -0.08 -0.08 -0.07 26 6 -0.16 -0.12 0.28 -0.00 0.02 0.01 0.01 -0.08 -0.03 27 6 0.36 0.05 0.04 -0.00 0.02 0.01 0.00 -0.07 -0.02 28 6 -0.31 -0.05 -0.01 0.00 -0.01 -0.00 -0.01 0.05 0.02 29 6 0.20 0.12 -0.25 0.00 -0.01 -0.00 -0.01 0.05 0.02 30 6 -0.03 0.01 -0.07 -0.00 0.02 0.01 0.01 -0.08 -0.03 31 6 -0.14 0.05 -0.24 0.00 -0.00 -0.00 0.00 0.01 0.00 32 1 -0.05 -0.00 -0.02 0.02 -0.04 0.07 -0.00 0.02 -0.05 33 1 0.00 -0.00 -0.00 0.08 -0.24 0.02 -0.04 -0.04 -0.26 34 1 -0.00 0.00 0.00 0.02 -0.11 -0.04 0.09 0.03 0.01 35 1 0.00 -0.00 -0.00 -0.03 0.10 0.04 0.02 -0.09 -0.04 36 1 0.00 -0.04 -0.03 -0.02 0.11 0.03 0.02 -0.09 -0.03 37 1 0.01 -0.00 0.00 -0.02 -0.05 -0.14 0.00 0.06 0.13 38 1 -0.01 -0.00 -0.01 0.02 0.05 0.11 0.02 -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 0.01 0.04 0.01 -0.01 -0.12 -0.04 0.17 0.00 0.06 41 1 0.01 0.03 0.01 0.03 -0.07 -0.02 0.11 0.01 0.04 42 1 -0.01 -0.01 -0.01 -0.53 -0.32 -0.39 -0.18 -0.16 -0.14 43 1 -0.06 -0.00 0.13 -0.04 0.16 0.03 0.10 -0.41 -0.09 44 1 0.00 -0.00 0.00 -0.11 -0.06 -0.10 -0.27 -0.24 -0.21 45 1 -0.08 -0.11 0.28 0.00 -0.03 -0.01 -0.01 0.05 0.01 46 1 0.34 0.03 0.08 0.00 -0.02 -0.00 -0.01 0.01 0.00 47 1 -0.27 -0.03 -0.07 0.01 -0.07 -0.02 -0.05 0.25 0.09 48 1 0.14 0.11 -0.25 0.01 -0.07 -0.02 -0.05 0.23 0.08 49 50 51 A A A Frequencies -- 701.0545 718.4600 725.8807 Red. masses -- 4.0003 5.3863 4.2452 Frc consts -- 1.1584 1.6381 1.3179 IR Inten -- 30.1589 9.1101 4.7803 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.01 0.00 -0.08 -0.02 -0.01 0.01 2 9 0.00 0.00 -0.01 0.01 0.00 -0.03 -0.00 0.02 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 0.01 0.03 -0.08 0.01 0.04 -0.03 5 7 -0.10 -0.06 -0.08 -0.04 -0.04 -0.04 -0.00 -0.04 -0.00 6 7 -0.03 0.10 0.03 -0.06 -0.17 0.04 0.04 -0.02 -0.04 7 7 0.18 0.12 0.12 0.03 0.04 0.02 -0.01 0.03 0.02 8 7 0.15 0.09 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 0.00 0.01 -0.00 -0.01 10 6 0.04 0.02 0.02 0.15 -0.03 0.03 0.02 -0.04 -0.03 11 6 0.02 -0.01 0.01 0.12 -0.07 0.04 0.01 -0.12 0.08 12 6 -0.02 0.06 0.01 0.09 0.04 0.14 0.05 -0.12 -0.03 13 6 -0.02 0.02 0.01 -0.01 -0.10 0.00 -0.07 0.30 0.07 14 6 0.00 -0.00 0.00 0.01 -0.03 -0.02 0.00 -0.02 0.02 15 6 0.02 -0.09 0.00 -0.08 0.18 0.20 0.02 0.09 0.01 16 6 -0.02 -0.03 -0.00 -0.08 0.06 0.03 0.04 -0.24 -0.05 17 6 -0.03 -0.02 -0.00 -0.13 0.00 0.02 0.02 -0.08 -0.02 18 6 0.03 -0.13 -0.03 -0.08 0.14 0.01 0.01 0.03 -0.00 19 6 -0.03 0.00 0.01 -0.06 -0.04 0.00 -0.03 0.06 0.02 20 6 -0.03 0.02 -0.03 -0.09 -0.04 -0.10 -0.02 0.12 0.03 21 6 -0.03 -0.05 -0.02 0.01 0.01 -0.01 -0.00 0.03 -0.01 22 6 -0.00 0.03 0.00 0.01 -0.06 -0.03 0.00 -0.04 -0.02 23 6 0.02 -0.01 -0.01 0.04 0.05 0.00 0.03 -0.11 -0.03 24 6 0.01 -0.03 -0.01 -0.02 0.07 0.03 -0.00 0.05 0.01 25 6 -0.14 -0.15 -0.11 -0.03 -0.01 -0.02 -0.03 0.03 -0.01 26 6 -0.01 0.05 0.02 0.04 -0.06 -0.03 -0.00 -0.04 -0.00 27 6 -0.00 0.04 0.01 0.03 -0.07 -0.01 -0.01 -0.04 -0.02 28 6 0.00 -0.03 -0.01 0.02 0.07 0.01 -0.01 0.03 0.02 29 6 0.01 -0.03 -0.01 0.00 0.06 0.02 -0.02 0.03 0.01 30 6 -0.01 0.05 0.02 0.02 -0.10 -0.04 0.01 -0.06 -0.02 31 6 -0.00 -0.01 -0.00 -0.01 0.01 0.02 0.01 0.02 0.00 32 1 -0.00 0.01 0.00 0.02 -0.06 -0.03 0.05 -0.08 0.14 33 1 -0.05 0.18 0.07 0.04 0.17 0.38 0.03 -0.11 0.05 34 1 -0.04 0.06 0.00 -0.08 0.02 0.06 -0.02 -0.18 -0.08 35 1 0.00 0.02 0.01 -0.11 -0.04 -0.13 -0.02 0.18 0.10 36 1 0.01 0.00 0.00 -0.11 0.20 0.17 -0.01 0.13 -0.02 37 1 0.01 -0.00 -0.01 -0.11 -0.14 -0.22 0.00 -0.10 -0.24 38 1 -0.14 -0.03 -0.13 -0.01 0.03 0.01 -0.11 0.03 0.02 39 1 -0.03 -0.05 -0.01 -0.14 0.09 0.04 0.10 -0.41 -0.08 40 1 -0.07 0.04 -0.02 -0.15 -0.16 -0.12 -0.11 0.41 0.09 41 1 -0.05 -0.00 -0.02 -0.16 -0.02 -0.07 0.02 -0.08 -0.02 42 1 -0.09 -0.13 -0.08 0.03 0.03 0.01 -0.02 0.07 -0.01 43 1 -0.05 0.20 0.04 -0.04 0.07 0.01 -0.05 0.25 0.03 44 1 -0.48 -0.40 -0.36 -0.09 -0.05 -0.06 -0.03 0.01 -0.03 45 1 0.00 -0.02 -0.01 0.06 -0.04 -0.02 -0.01 -0.08 -0.02 46 1 0.00 0.00 -0.00 0.03 -0.06 -0.01 -0.01 -0.06 -0.01 47 1 0.03 -0.15 -0.05 0.01 0.22 0.04 -0.02 0.09 0.04 48 1 0.03 -0.14 -0.05 -0.04 0.21 0.07 -0.03 0.10 0.04 52 53 54 A A A Frequencies -- 737.0634 757.3732 777.9072 Red. masses -- 1.9210 7.2639 2.6037 Frc consts -- 0.6149 2.4549 0.9283 IR Inten -- 28.3549 1.7849 45.9936 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 -0.01 -0.00 0.00 2 9 0.00 -0.00 0.01 -0.04 0.04 -0.21 -0.00 0.00 -0.01 3 9 -0.01 -0.00 -0.00 0.18 0.04 0.00 0.00 0.00 0.00 4 8 0.00 -0.01 0.01 0.00 -0.01 0.05 0.01 0.02 -0.01 5 7 0.00 0.01 0.00 0.02 0.01 0.02 0.00 0.04 0.01 6 7 -0.00 0.07 0.00 0.02 0.03 -0.01 0.02 -0.04 -0.01 7 7 0.00 -0.01 -0.00 -0.02 -0.00 -0.00 0.01 -0.03 -0.00 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.03 0.00 9 7 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.02 0.02 -0.01 10 6 -0.02 0.02 0.00 -0.03 0.00 -0.02 -0.01 0.02 -0.00 11 6 -0.03 0.02 -0.01 -0.06 0.04 -0.03 -0.02 -0.05 0.04 12 6 -0.02 0.03 -0.01 -0.03 -0.06 -0.07 -0.05 0.08 -0.03 13 6 0.01 -0.04 -0.02 0.03 -0.02 0.18 0.00 -0.01 0.00 14 6 -0.00 0.01 0.00 -0.01 0.02 0.01 -0.00 -0.03 -0.01 15 6 0.01 -0.05 -0.04 0.00 -0.03 -0.07 0.00 0.04 0.01 16 6 -0.00 0.03 0.01 0.08 0.02 -0.05 -0.00 0.00 0.00 17 6 0.02 0.02 -0.01 -0.31 -0.17 0.39 -0.01 -0.00 0.02 18 6 0.02 -0.05 -0.01 0.01 -0.02 0.01 -0.01 0.17 0.03 19 6 0.00 -0.01 0.00 0.18 0.07 -0.14 0.00 0.00 -0.00 20 6 0.02 -0.02 0.00 -0.16 -0.03 -0.01 0.00 -0.00 0.00 21 6 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.02 0.02 22 6 0.03 -0.10 -0.02 0.00 -0.00 0.02 0.04 -0.14 -0.04 23 6 -0.01 0.01 0.00 0.03 0.01 -0.02 0.00 0.00 -0.00 24 6 -0.02 0.11 0.03 -0.00 0.01 0.00 0.05 -0.13 -0.06 25 6 0.01 -0.01 0.00 0.00 0.01 -0.00 0.02 -0.02 0.01 26 6 0.01 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.05 27 6 0.01 -0.06 -0.02 0.00 -0.00 -0.00 -0.04 0.03 -0.01 28 6 -0.01 0.06 0.02 -0.01 0.00 0.00 0.01 -0.08 0.01 29 6 -0.01 0.06 0.02 0.00 0.01 0.00 -0.01 -0.07 -0.04 30 6 0.02 -0.13 -0.04 0.00 -0.01 -0.00 -0.04 0.12 0.05 31 6 -0.00 0.04 0.01 -0.00 0.00 -0.00 0.03 -0.03 -0.02 32 1 -0.02 0.03 0.00 -0.03 0.04 -0.01 -0.00 -0.03 0.06 33 1 -0.02 0.02 -0.04 -0.01 -0.11 -0.14 -0.05 0.08 -0.02 34 1 -0.00 0.04 0.00 0.03 -0.07 -0.05 -0.05 0.10 -0.03 35 1 0.03 0.01 0.04 0.04 0.00 0.05 0.00 0.07 0.05 36 1 0.03 -0.06 -0.05 0.04 -0.10 -0.07 0.02 -0.00 -0.07 37 1 0.03 0.04 0.06 0.04 0.08 0.12 0.02 -0.05 -0.10 38 1 0.00 -0.01 -0.03 0.11 0.01 0.08 -0.02 0.01 -0.03 39 1 0.00 0.06 0.00 -0.30 -0.14 0.42 -0.01 0.01 0.02 40 1 0.02 -0.05 -0.00 0.25 0.08 -0.09 0.00 -0.01 -0.01 41 1 0.01 0.02 0.01 0.07 0.04 -0.07 0.01 0.01 0.00 42 1 0.00 -0.02 0.00 -0.03 0.01 -0.01 -0.00 -0.06 0.01 43 1 -0.17 0.83 0.18 -0.00 0.04 0.02 -0.15 0.71 0.15 44 1 0.01 -0.00 0.01 0.02 0.01 0.00 0.03 -0.01 0.02 45 1 0.02 -0.23 -0.07 -0.00 -0.03 -0.01 -0.10 0.30 0.14 46 1 0.02 -0.17 -0.05 0.01 -0.02 -0.01 -0.12 0.32 0.12 47 1 -0.02 0.11 0.04 -0.01 -0.00 0.00 0.01 0.00 0.01 48 1 -0.03 0.16 0.05 0.00 0.00 -0.00 -0.01 0.02 -0.01 55 56 57 A A A Frequencies -- 782.3269 785.2532 787.1341 Red. masses -- 3.6340 4.1977 4.3403 Frc consts -- 1.3104 1.5250 1.5844 IR Inten -- 3.2428 1.1336 17.6136 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 0.01 0.01 -0.05 -0.03 0.01 -0.06 2 9 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 3 9 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 4 8 0.03 0.04 -0.05 -0.01 -0.00 0.04 -0.03 -0.05 0.07 5 7 -0.00 0.08 0.01 0.02 0.11 0.03 0.01 -0.02 0.01 6 7 0.04 0.00 0.01 -0.07 -0.00 0.03 -0.07 -0.03 0.15 7 7 0.01 -0.06 -0.01 0.00 -0.08 -0.01 -0.01 0.02 -0.00 8 7 0.04 -0.06 0.01 0.04 -0.07 0.01 -0.01 0.02 -0.00 9 7 0.08 0.02 -0.04 -0.07 -0.02 0.03 0.09 0.03 -0.04 10 6 -0.01 0.03 -0.01 -0.04 0.02 0.00 -0.02 -0.01 0.01 11 6 -0.05 -0.12 0.10 0.21 -0.01 0.02 0.13 0.13 -0.10 12 6 -0.10 0.18 -0.05 -0.17 0.15 -0.17 0.00 -0.09 -0.03 13 6 0.01 -0.02 0.00 -0.02 0.08 0.02 -0.01 0.04 0.01 14 6 -0.01 -0.08 -0.04 0.05 -0.01 -0.02 0.03 0.06 0.01 15 6 0.01 0.06 0.02 0.03 -0.06 0.13 -0.03 -0.12 0.16 16 6 -0.01 0.01 0.00 0.02 -0.04 -0.01 0.02 -0.02 -0.01 17 6 -0.01 -0.01 0.02 -0.00 0.00 0.02 0.00 0.00 -0.01 18 6 0.10 -0.05 -0.04 -0.08 -0.03 -0.03 0.05 0.03 -0.08 19 6 -0.00 -0.00 -0.00 0.02 0.01 -0.01 0.02 0.01 -0.00 20 6 0.00 -0.01 0.00 -0.01 0.04 0.02 -0.00 0.02 0.01 21 6 -0.01 -0.04 0.04 -0.02 -0.04 0.06 0.00 0.01 -0.01 22 6 0.00 0.10 -0.02 -0.03 0.01 -0.01 0.03 0.01 -0.11 23 6 0.00 0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.02 0.00 24 6 0.07 0.09 -0.02 -0.07 -0.01 0.04 0.10 0.03 -0.05 25 6 0.05 -0.05 0.01 0.06 -0.05 0.02 -0.01 0.02 -0.01 26 6 0.01 -0.06 0.12 0.00 0.03 -0.10 0.03 -0.04 0.17 27 6 -0.10 -0.01 -0.08 0.08 -0.01 0.07 -0.12 0.01 -0.08 28 6 -0.01 0.00 0.10 0.00 0.04 -0.08 0.03 -0.03 0.12 29 6 -0.08 0.04 -0.05 0.06 0.00 0.06 -0.09 0.01 -0.08 30 6 -0.03 -0.07 0.00 0.04 -0.00 -0.02 -0.06 -0.02 0.02 31 6 0.05 0.04 -0.02 -0.05 -0.01 0.03 0.07 0.02 -0.03 32 1 -0.03 -0.06 0.15 0.18 -0.15 -0.08 0.02 -0.02 -0.27 33 1 -0.10 0.18 0.00 -0.15 0.10 -0.26 0.03 -0.13 -0.14 34 1 -0.12 0.21 -0.05 -0.07 0.20 -0.11 0.08 -0.10 0.00 35 1 0.01 0.19 0.12 -0.11 -0.21 -0.26 -0.06 -0.33 -0.28 36 1 0.04 -0.01 -0.18 -0.13 0.20 0.31 -0.11 0.06 0.32 37 1 0.06 -0.13 -0.28 -0.14 -0.12 -0.08 -0.13 0.08 0.27 38 1 -0.08 0.02 -0.07 0.03 0.00 0.02 0.11 -0.03 0.07 39 1 -0.01 0.03 0.03 0.05 -0.21 -0.02 0.03 -0.10 -0.03 40 1 -0.01 -0.02 -0.02 0.03 0.09 0.03 0.03 0.05 0.03 41 1 0.01 0.04 0.01 0.06 -0.19 -0.04 0.02 -0.10 -0.02 42 1 0.00 -0.11 0.02 -0.04 -0.15 0.00 -0.02 0.03 -0.02 43 1 0.11 -0.51 -0.13 0.00 -0.00 -0.04 -0.05 0.11 -0.03 44 1 0.05 -0.03 0.04 0.08 -0.02 0.05 -0.01 0.02 -0.01 45 1 -0.10 -0.21 0.06 0.13 0.01 -0.11 -0.12 -0.10 0.15 46 1 -0.15 -0.21 -0.01 0.15 -0.01 -0.03 -0.23 -0.08 0.07 47 1 0.03 -0.01 0.04 -0.02 0.00 -0.05 0.09 -0.01 0.03 48 1 -0.00 -0.00 -0.06 -0.00 -0.03 0.05 -0.01 0.01 -0.08 58 59 60 A A A Frequencies -- 838.6741 847.0670 851.0710 Red. masses -- 1.4027 1.4457 1.3951 Frc consts -- 0.5813 0.6112 0.5954 IR Inten -- 0.2426 65.2221 14.0329 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 0.00 0.00 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 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 -0.02 0.01 -0.01 0.02 -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 0.01 -0.06 -0.01 -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 -0.00 0.03 0.01 -0.00 -0.00 -0.00 17 6 -0.02 0.06 0.01 0.01 -0.04 -0.01 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.05 -0.01 19 6 0.02 -0.11 -0.02 0.03 -0.11 -0.03 0.00 -0.00 -0.00 20 6 -0.02 0.08 0.02 0.02 -0.09 -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 -0.01 0.01 -0.00 23 6 0.00 -0.01 -0.00 -0.02 0.10 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 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.03 29 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.01 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 31 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 32 1 -0.02 0.02 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 -0.03 -0.00 -0.00 -0.00 35 1 0.02 0.01 0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 36 1 0.01 -0.03 -0.04 -0.01 0.02 0.03 -0.00 0.00 0.00 37 1 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.00 0.00 0.00 38 1 0.04 0.01 0.04 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 39 1 0.09 -0.38 -0.07 -0.05 0.21 0.04 -0.00 0.01 0.00 40 1 -0.14 0.63 0.14 -0.14 0.70 0.16 -0.00 0.01 0.00 41 1 0.11 -0.57 -0.13 -0.12 0.58 0.13 -0.00 0.02 0.00 42 1 0.02 0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 43 1 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.03 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 0.01 0.01 -0.01 -0.01 -0.11 0.63 0.22 46 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.21 -0.07 47 1 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.10 0.60 0.20 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.21 -0.07 61 62 63 A A A Frequencies -- 870.4925 876.3321 884.4746 Red. masses -- 1.4235 1.5682 5.0933 Frc consts -- 0.6356 0.7096 2.3476 IR Inten -- 14.5530 29.6326 28.5330 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.15 -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 0.03 0.02 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.05 -0.01 0.11 7 7 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 0.03 0.02 0.02 0.00 -0.00 0.00 -0.01 0.01 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.01 10 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 11 6 0.00 -0.00 0.00 0.01 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 -0.01 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 -0.02 15 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 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 0.00 0.00 -0.00 0.01 -0.07 -0.01 0.16 0.04 -0.09 19 6 0.00 0.01 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 -0.12 -0.10 -0.09 -0.00 -0.00 -0.00 0.01 0.01 -0.00 22 6 0.00 0.00 -0.00 -0.03 0.02 0.01 0.34 0.11 -0.12 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 24 6 0.00 -0.00 -0.00 -0.02 0.11 0.04 0.03 0.04 -0.01 25 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 0.01 -0.03 -0.00 -0.05 0.01 -0.09 27 6 0.00 0.00 0.00 0.01 -0.09 -0.04 0.06 -0.05 0.11 28 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.13 -0.00 -0.10 29 6 0.00 0.00 0.00 0.02 -0.10 -0.05 0.01 -0.07 0.15 30 6 0.00 -0.00 -0.00 -0.01 0.07 0.02 0.03 0.03 -0.01 31 6 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 -0.01 0.01 32 1 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.11 0.05 -0.01 33 1 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.01 34 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.00 0.04 35 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.04 0.06 36 1 -0.00 0.01 0.00 -0.00 0.01 0.01 0.04 -0.11 -0.15 37 1 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.05 0.02 0.01 38 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 39 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 40 1 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 41 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.03 -0.07 -0.01 42 1 0.64 0.53 0.51 0.01 0.01 0.01 -0.02 -0.02 -0.03 43 1 0.01 0.00 -0.00 -0.03 -0.07 0.00 0.57 0.14 -0.30 44 1 0.08 0.07 0.07 0.00 0.00 0.00 -0.01 -0.00 -0.01 45 1 0.00 0.00 -0.00 -0.02 0.08 0.03 0.03 0.10 -0.07 46 1 0.00 -0.01 -0.00 -0.10 0.55 0.17 0.06 0.08 0.13 47 1 -0.00 0.00 0.00 -0.00 0.09 0.03 -0.22 0.05 0.03 48 1 -0.00 -0.01 -0.00 -0.12 0.72 0.23 -0.17 0.06 0.20 64 65 66 A A A Frequencies -- 912.6226 929.4788 932.2525 Red. masses -- 1.4039 3.0282 3.8493 Frc consts -- 0.6889 1.5414 1.9711 IR Inten -- 5.3276 10.9622 3.6719 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 -0.05 -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 0.03 -0.13 0.05 0.03 -0.09 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 0.05 -0.01 0.09 -0.10 0.02 -0.16 7 7 0.02 0.02 0.01 0.03 0.01 -0.05 0.02 0.01 -0.04 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 -0.01 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.14 -0.01 -0.03 -0.08 -0.02 -0.02 11 6 0.00 -0.00 -0.00 0.02 -0.02 0.01 0.04 -0.03 -0.01 12 6 -0.01 -0.00 0.01 -0.10 -0.04 0.20 -0.08 -0.02 0.13 13 6 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 -0.03 0.01 -0.00 14 6 0.00 -0.00 0.00 0.01 -0.01 0.02 0.04 0.03 0.03 15 6 0.00 -0.00 0.00 0.02 -0.02 0.03 -0.01 -0.01 -0.03 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 0.00 -0.00 0.03 0.00 -0.00 0.02 18 6 0.00 0.00 -0.00 0.05 0.02 -0.03 -0.12 -0.04 0.06 19 6 -0.00 -0.00 -0.00 0.04 0.01 -0.01 0.03 0.01 -0.01 20 6 0.00 -0.00 0.00 0.03 -0.00 0.03 0.02 -0.01 0.02 21 6 0.02 0.01 0.01 0.03 -0.00 -0.04 0.02 -0.00 -0.02 22 6 -0.00 -0.00 -0.00 -0.15 -0.01 -0.11 0.25 0.01 0.19 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 0.01 -0.01 -0.05 -0.01 0.02 25 6 -0.12 -0.10 -0.09 -0.01 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 0.02 -0.02 0.01 -0.04 28 6 -0.00 0.00 -0.00 -0.03 0.01 -0.03 0.08 -0.01 0.06 29 6 0.00 -0.00 0.00 0.00 -0.01 0.04 -0.00 0.03 -0.09 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 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 -0.04 0.03 0.04 -0.14 -0.07 33 1 -0.00 0.00 -0.02 -0.03 -0.01 -0.41 -0.03 0.01 -0.28 34 1 0.02 0.01 0.03 0.37 0.23 0.52 0.25 0.16 0.35 35 1 -0.00 0.00 0.00 -0.03 0.06 0.02 -0.07 -0.07 -0.11 36 1 -0.00 0.00 0.00 -0.01 0.08 0.04 -0.08 0.18 0.24 37 1 0.00 -0.00 -0.00 -0.01 -0.06 -0.11 -0.10 -0.05 -0.03 38 1 -0.00 0.00 -0.01 0.11 0.04 -0.14 0.06 0.03 -0.09 39 1 -0.00 -0.00 -0.00 0.05 -0.01 0.07 0.03 -0.02 0.04 40 1 -0.00 0.00 -0.00 0.08 0.02 0.02 0.05 0.01 0.01 41 1 0.00 0.00 0.00 0.08 0.02 0.02 0.04 0.04 0.02 42 1 -0.09 -0.08 -0.08 0.08 -0.05 -0.04 0.05 -0.03 -0.02 43 1 -0.00 -0.00 -0.00 -0.28 -0.04 -0.01 0.48 0.09 0.02 44 1 0.64 0.53 0.51 -0.09 -0.02 0.00 -0.06 -0.01 0.00 45 1 -0.00 0.00 -0.00 -0.03 0.00 -0.03 0.07 -0.01 0.05 46 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.02 0.01 -0.04 47 1 -0.00 -0.00 -0.00 -0.05 -0.03 -0.01 0.11 0.06 0.02 48 1 -0.00 -0.00 0.00 -0.03 -0.03 0.04 0.07 0.05 -0.09 67 68 69 A A A Frequencies -- 978.3505 978.4909 982.5648 Red. masses -- 1.5568 1.5813 3.1141 Frc consts -- 0.8780 0.8920 1.7714 IR Inten -- 0.8196 1.1944 20.0890 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 0.01 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 4 8 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.01 -0.01 -0.01 5 7 0.01 -0.02 -0.02 -0.01 0.02 0.02 -0.05 -0.00 0.06 6 7 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 7 7 0.02 -0.02 -0.00 -0.02 0.02 0.00 -0.09 0.10 0.02 8 7 -0.06 0.05 0.02 0.06 -0.05 -0.02 0.20 -0.16 -0.09 9 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.03 0.07 0.00 0.03 -0.07 -0.00 -0.03 0.03 0.00 11 6 0.02 0.02 0.03 -0.02 -0.02 -0.03 0.00 -0.01 0.00 12 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.03 0.03 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 14 6 0.01 -0.04 -0.02 -0.01 0.04 0.02 0.01 -0.00 0.00 15 6 0.01 -0.01 0.02 -0.02 0.01 -0.02 0.00 -0.00 0.00 16 6 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.01 0.02 0.00 17 6 0.01 -0.07 -0.01 -0.01 0.07 0.02 0.02 -0.10 -0.02 18 6 -0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 19 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.03 20 6 -0.00 0.04 0.03 0.00 -0.05 -0.03 -0.01 0.06 0.04 21 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.02 -0.07 0.11 22 6 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -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 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 25 6 -0.00 -0.03 0.03 0.00 0.04 -0.04 -0.01 0.14 -0.13 26 6 -0.01 0.08 0.03 -0.02 0.08 0.02 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 0.02 -0.09 -0.03 0.01 -0.09 -0.03 0.00 0.00 0.00 29 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 30 6 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 31 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 32 1 0.02 0.07 0.06 -0.02 -0.07 -0.06 0.01 -0.03 -0.00 33 1 0.02 -0.05 -0.00 -0.02 0.05 0.01 0.00 -0.03 -0.03 34 1 -0.01 -0.06 -0.04 0.01 0.06 0.05 0.06 -0.07 0.05 35 1 -0.01 0.03 -0.00 0.01 -0.03 0.00 -0.02 -0.00 -0.02 36 1 0.01 0.02 -0.04 -0.00 -0.02 0.04 -0.01 0.04 0.04 37 1 0.01 -0.07 -0.13 -0.01 0.07 0.12 -0.01 -0.03 -0.03 38 1 0.03 -0.01 -0.10 -0.03 0.01 0.10 -0.04 -0.02 -0.05 39 1 -0.12 0.44 0.07 0.13 -0.46 -0.07 -0.19 0.65 0.09 40 1 -0.02 0.05 -0.01 0.02 -0.05 0.01 -0.04 0.07 -0.03 41 1 0.07 -0.27 -0.05 -0.08 0.29 0.05 0.10 -0.37 -0.06 42 1 0.06 -0.03 -0.04 -0.06 0.04 0.04 -0.24 0.17 0.11 43 1 0.01 -0.02 -0.01 -0.00 -0.03 -0.01 -0.00 0.00 -0.00 44 1 0.04 -0.06 0.01 -0.04 0.07 -0.01 -0.16 0.24 -0.05 45 1 0.07 -0.48 -0.16 0.07 -0.46 -0.16 -0.00 0.00 0.00 46 1 0.01 -0.03 -0.01 0.01 -0.03 -0.01 -0.00 0.00 0.00 47 1 -0.08 0.54 0.18 -0.10 0.52 0.17 0.00 -0.00 -0.00 48 1 -0.01 0.05 0.01 -0.01 0.03 0.02 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 993.6070 997.7814 1005.2019 Red. masses -- 2.3187 2.4379 1.3275 Frc consts -- 1.3487 1.4300 0.7903 IR Inten -- 16.7121 35.1908 0.3303 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 0.00 -0.04 0.03 -0.01 0.07 -0.00 -0.00 -0.00 3 9 -0.04 -0.01 -0.01 0.08 0.01 0.03 -0.00 -0.00 -0.00 4 8 -0.01 -0.02 0.03 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 5 7 -0.01 -0.04 0.01 -0.00 -0.00 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 -0.00 0.01 -0.01 0.00 -0.00 -0.00 8 7 0.04 -0.02 -0.02 0.01 -0.01 -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 -0.06 0.13 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 11 6 0.05 0.10 0.08 0.02 0.06 0.03 0.00 0.00 0.00 12 6 0.03 -0.04 0.01 -0.04 -0.04 0.01 -0.00 -0.00 -0.00 13 6 -0.04 -0.05 0.01 0.06 0.01 -0.04 0.00 0.00 0.00 14 6 -0.01 -0.13 -0.07 -0.02 -0.06 -0.04 -0.00 -0.00 -0.00 15 6 0.05 -0.02 0.07 0.02 -0.01 0.04 0.00 -0.00 0.00 16 6 0.02 -0.00 0.02 -0.03 -0.00 -0.04 0.00 0.00 -0.00 17 6 -0.00 0.06 0.03 -0.03 0.04 -0.01 0.00 -0.00 -0.00 18 6 -0.04 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 0.04 -0.00 0.08 -0.06 0.03 -0.17 -0.00 -0.00 0.00 20 6 0.01 -0.01 -0.09 -0.00 -0.07 0.19 -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 0.02 -0.00 0.02 -0.04 -0.00 -0.04 0.00 0.00 0.00 24 6 -0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.02 0.01 25 6 -0.01 0.04 -0.03 -0.00 0.01 -0.01 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 27 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.12 -0.04 28 6 0.02 0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 -0.01 29 6 -0.00 0.01 -0.03 -0.00 0.00 -0.01 -0.02 0.10 0.04 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 0.35 0.22 -0.01 0.25 0.11 -0.00 0.01 0.00 33 1 0.04 -0.10 -0.01 -0.02 -0.02 -0.16 -0.00 -0.00 -0.00 34 1 0.03 -0.15 -0.03 0.11 -0.04 0.08 0.00 -0.00 0.00 35 1 -0.01 0.15 0.06 0.02 0.07 0.05 0.00 -0.00 0.00 36 1 0.05 -0.02 -0.24 0.04 -0.06 -0.17 0.00 -0.00 -0.01 37 1 0.09 -0.18 -0.37 0.07 -0.06 -0.15 0.00 0.00 -0.00 38 1 0.12 -0.01 -0.15 0.08 -0.00 -0.01 0.00 0.00 0.00 39 1 0.26 -0.38 0.09 -0.26 -0.30 -0.36 0.00 0.00 0.00 40 1 0.20 -0.05 0.21 -0.34 0.00 -0.44 0.00 0.00 0.00 41 1 -0.01 0.20 -0.06 -0.08 0.09 0.25 -0.00 -0.00 -0.00 42 1 -0.06 0.06 0.00 0.00 0.01 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 -0.03 0.02 0.00 -0.00 0.00 0.00 45 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.04 -0.01 46 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.12 0.72 0.22 47 1 0.03 -0.00 0.01 0.02 -0.00 0.00 -0.00 0.03 0.00 48 1 0.00 0.02 -0.02 0.00 0.01 -0.01 0.11 -0.58 -0.19 73 74 75 A A A Frequencies -- 1021.2346 1038.5404 1045.3816 Red. masses -- 2.5051 2.9296 2.1963 Frc consts -- 1.5393 1.8617 1.4142 IR Inten -- 35.2476 7.0444 53.1518 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 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.01 -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 -0.02 -0.00 6 7 -0.01 -0.00 -0.01 -0.03 0.00 -0.05 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 0.17 -0.12 0.04 0.01 0.02 0.02 -0.03 0.08 0.11 11 6 0.02 0.08 -0.01 -0.00 0.01 0.02 -0.05 -0.04 0.13 12 6 -0.14 -0.05 0.01 -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 0.03 -0.02 0.00 14 6 -0.08 -0.01 -0.05 0.00 -0.01 -0.02 -0.02 0.05 -0.11 15 6 0.03 0.01 0.04 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 -0.01 17 6 0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 18 6 -0.03 -0.00 -0.00 0.01 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 -0.02 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 -0.00 0.07 -0.05 0.18 -0.01 0.01 -0.03 27 6 0.00 0.00 0.01 -0.11 0.04 -0.16 0.01 -0.00 0.02 28 6 0.02 -0.00 0.02 -0.12 0.03 -0.16 0.00 -0.00 0.01 29 6 -0.00 0.01 -0.02 0.07 -0.05 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 -0.03 0.34 0.10 -0.03 0.00 -0.01 -0.04 -0.42 -0.08 33 1 -0.12 0.10 -0.35 -0.01 -0.01 -0.07 0.01 -0.10 -0.09 34 1 0.24 0.08 0.23 0.04 -0.03 0.02 0.02 -0.09 -0.04 35 1 0.12 0.06 0.16 0.01 -0.05 -0.04 0.12 -0.40 -0.23 36 1 0.11 -0.29 -0.37 -0.00 -0.03 -0.00 0.01 -0.36 -0.05 37 1 0.15 0.14 0.13 -0.01 0.00 0.02 -0.06 0.21 0.45 38 1 -0.08 -0.01 0.15 0.01 -0.00 -0.02 0.02 0.03 -0.10 39 1 -0.05 0.23 0.05 -0.00 -0.01 -0.01 0.01 -0.07 -0.02 40 1 -0.05 -0.01 0.11 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 41 1 -0.02 -0.05 -0.13 -0.01 0.01 -0.01 -0.05 0.00 0.00 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 -0.07 -0.03 0.10 -0.13 -0.05 0.11 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 -0.00 0.40 -0.01 0.20 -0.08 -0.01 -0.03 46 1 0.01 -0.01 0.00 0.07 0.12 -0.44 -0.00 -0.02 0.05 47 1 0.02 -0.00 0.02 0.04 0.15 -0.41 -0.02 -0.02 0.05 48 1 -0.01 0.01 -0.02 0.37 0.02 0.23 -0.06 -0.00 -0.01 76 77 78 A A A Frequencies -- 1060.6523 1077.4196 1088.1816 Red. masses -- 3.7115 2.8932 2.2628 Frc consts -- 2.4601 1.9788 1.5787 IR Inten -- 35.2593 53.9045 34.3108 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 0.02 0.00 -0.03 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.06 -0.03 -0.04 0.02 -0.01 0.01 0.00 -0.01 0.00 6 7 -0.00 -0.00 0.02 -0.03 -0.00 -0.01 0.06 -0.02 0.15 7 7 -0.19 -0.03 0.29 -0.07 -0.00 0.09 -0.01 0.00 0.01 8 7 0.02 0.02 -0.05 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 0.02 -0.01 0.10 0.09 11 6 0.04 0.06 -0.02 -0.04 -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 0.15 0.01 -0.01 0.06 -0.01 0.01 14 6 -0.04 -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 0.00 -0.09 -0.02 0.03 -0.11 16 6 0.00 -0.01 0.02 0.00 0.01 -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 0.06 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 0.01 -0.08 -0.01 0.00 -0.03 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 -0.07 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 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.03 27 6 -0.01 0.00 -0.02 0.02 -0.01 0.02 -0.03 0.01 -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 -0.00 -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 -0.01 -0.09 0.26 -0.23 0.11 33 1 -0.03 0.07 0.08 -0.08 0.04 -0.30 -0.01 -0.06 -0.10 34 1 -0.15 0.39 0.08 0.17 -0.09 0.08 0.04 -0.12 -0.04 35 1 0.05 0.07 0.11 -0.14 0.03 -0.12 0.05 -0.01 0.05 36 1 0.05 -0.11 -0.19 -0.09 0.32 0.32 0.02 -0.07 -0.03 37 1 0.08 0.06 0.02 -0.11 -0.19 -0.24 0.02 0.07 0.11 38 1 -0.09 0.00 0.15 0.10 -0.02 -0.14 0.06 0.01 -0.13 39 1 0.02 0.09 0.04 -0.13 -0.08 -0.10 -0.03 -0.05 -0.05 40 1 0.04 0.02 -0.02 -0.10 -0.05 0.08 -0.04 -0.01 0.01 41 1 -0.01 -0.03 0.04 0.15 0.08 -0.13 -0.01 0.01 -0.03 42 1 0.31 -0.22 -0.16 0.19 -0.13 -0.09 0.01 0.00 -0.01 43 1 0.09 0.04 -0.09 -0.16 -0.07 0.17 0.50 0.21 -0.52 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 -0.01 -0.04 0.24 0.03 0.05 46 1 0.02 0.02 -0.07 -0.03 -0.03 0.11 0.01 0.04 -0.11 47 1 0.03 0.02 -0.04 -0.06 -0.02 0.04 0.06 0.01 -0.02 48 1 0.05 0.01 -0.00 -0.08 -0.02 0.01 0.15 0.04 -0.04 79 80 81 A A A Frequencies -- 1123.3414 1134.9955 1145.8498 Red. masses -- 1.7609 1.9001 1.7600 Frc consts -- 1.3092 1.4422 1.3615 IR Inten -- 25.6347 17.0524 42.1560 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 0.03 -0.00 -0.00 0.01 -0.02 -0.02 0.04 5 7 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.02 6 7 0.05 0.01 -0.01 -0.05 -0.01 -0.01 0.01 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 -0.01 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 0.01 0.02 0.06 -0.06 11 6 -0.04 0.00 0.02 0.13 -0.10 -0.11 0.02 -0.08 -0.09 12 6 0.04 0.03 0.04 0.01 0.00 -0.00 -0.02 0.00 0.02 13 6 0.02 0.02 -0.07 0.01 -0.01 -0.02 -0.01 -0.01 0.00 14 6 0.01 0.01 -0.01 -0.11 0.03 0.07 -0.05 0.02 0.06 15 6 0.06 -0.01 0.07 -0.01 0.02 0.02 0.04 0.01 0.09 16 6 0.00 0.01 -0.06 0.00 0.01 -0.01 0.00 -0.00 0.02 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 0.00 -0.03 -0.00 -0.00 0.01 19 6 -0.06 -0.02 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 -0.02 22 6 -0.03 -0.00 -0.01 0.04 0.00 0.03 -0.02 -0.01 0.00 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.00 0.01 24 6 -0.03 -0.01 0.02 0.01 0.01 -0.03 0.02 -0.01 0.04 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 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 -0.01 29 6 0.01 0.01 -0.02 -0.02 -0.01 0.03 0.04 0.02 -0.05 30 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 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 0.01 -0.08 0.29 -0.14 0.00 -0.12 -0.05 -0.19 33 1 0.04 -0.00 0.08 0.02 -0.04 -0.01 -0.03 0.11 -0.03 34 1 -0.06 0.07 0.01 -0.01 -0.05 -0.04 0.07 -0.11 0.00 35 1 -0.01 -0.07 -0.07 0.12 0.22 0.37 0.03 0.13 0.18 36 1 -0.01 -0.02 0.03 0.09 -0.15 -0.28 0.03 -0.03 -0.09 37 1 -0.04 0.01 0.03 0.18 0.17 0.13 0.07 0.07 0.04 38 1 -0.01 -0.00 0.08 0.10 0.00 -0.15 0.06 -0.01 -0.10 39 1 -0.30 -0.04 -0.18 -0.13 -0.04 -0.10 0.07 -0.01 0.05 40 1 0.12 -0.03 0.22 0.03 -0.01 0.06 -0.06 0.00 -0.07 41 1 0.73 0.21 -0.21 0.26 0.08 -0.07 -0.12 -0.03 0.04 42 1 -0.01 0.01 0.01 0.00 0.00 -0.00 0.07 -0.07 -0.02 43 1 0.12 0.06 -0.14 -0.20 -0.11 0.22 0.02 0.01 -0.04 44 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 45 1 0.09 0.01 0.01 -0.21 -0.04 0.01 0.36 0.06 -0.03 46 1 -0.00 0.01 -0.03 0.13 0.06 -0.12 -0.29 -0.15 0.34 47 1 -0.00 -0.01 0.02 0.12 0.07 -0.14 -0.25 -0.13 0.27 48 1 0.07 0.02 -0.02 -0.23 -0.05 0.02 0.45 0.08 -0.02 82 83 84 A A A Frequencies -- 1149.8893 1174.8153 1185.4842 Red. masses -- 1.8751 1.7694 1.7255 Frc consts -- 1.4608 1.4389 1.4287 IR Inten -- 6.7195 65.3404 21.2298 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 0.07 0.01 0.02 0.00 0.00 0.00 4 8 0.03 0.02 -0.05 0.00 0.00 -0.01 0.01 0.01 -0.03 5 7 0.01 -0.01 -0.03 -0.00 0.01 0.01 0.05 -0.02 -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 0.02 -0.03 0.01 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.05 -0.04 0.09 0.01 0.00 0.03 -0.05 -0.01 0.08 11 6 0.06 0.06 0.05 -0.00 -0.01 -0.03 -0.03 0.01 -0.08 12 6 0.02 -0.00 -0.03 -0.00 -0.00 -0.00 0.01 0.00 -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 -0.07 -0.01 -0.09 0.01 0.00 0.01 0.04 -0.01 0.07 16 6 -0.01 0.00 -0.02 -0.09 0.01 -0.11 0.01 0.01 -0.03 17 6 -0.02 -0.00 -0.01 0.04 0.00 0.01 0.02 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 -0.03 0.01 -0.07 -0.04 -0.01 0.01 20 6 0.01 0.00 -0.00 -0.03 -0.01 0.01 -0.03 0.00 -0.03 21 6 -0.03 0.01 0.02 0.00 -0.01 0.01 -0.04 0.04 0.01 22 6 0.03 0.00 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 23 6 -0.02 -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 0.01 0.00 -0.01 -0.00 -0.04 0.04 26 6 0.03 0.02 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.04 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.01 -0.01 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 0.33 0.02 0.25 -0.06 0.03 -0.05 -0.16 0.02 -0.19 33 1 0.05 -0.18 0.03 -0.01 0.03 -0.03 0.11 -0.41 -0.05 34 1 -0.10 0.14 -0.02 0.02 -0.07 -0.02 -0.19 0.45 0.07 35 1 0.03 -0.03 -0.01 -0.01 0.04 0.03 -0.06 0.14 0.08 36 1 0.02 -0.05 -0.07 0.00 0.02 -0.00 -0.00 0.12 0.00 37 1 0.03 0.01 0.01 0.01 -0.01 -0.02 0.02 -0.07 -0.13 38 1 -0.02 0.02 0.04 -0.01 -0.00 -0.02 0.07 0.01 -0.09 39 1 -0.14 -0.01 -0.12 0.25 0.02 0.21 0.04 -0.00 0.03 40 1 0.11 -0.00 0.12 0.66 0.02 0.55 -0.11 -0.01 -0.05 41 1 0.24 0.07 -0.07 -0.24 -0.07 0.07 -0.19 -0.04 0.01 42 1 -0.11 0.10 0.03 0.06 -0.07 0.01 -0.36 0.42 0.02 43 1 -0.13 -0.06 0.16 0.01 0.00 -0.01 0.02 0.01 -0.03 44 1 0.03 -0.03 -0.01 0.03 -0.01 -0.03 0.02 -0.06 0.03 45 1 0.18 0.04 -0.04 0.00 0.00 0.00 0.04 0.00 0.00 46 1 -0.27 -0.16 0.37 0.01 0.00 -0.01 0.03 0.02 -0.05 47 1 -0.21 -0.10 0.20 0.00 0.00 0.00 -0.00 -0.01 0.01 48 1 0.31 0.05 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 85 86 87 A A A Frequencies -- 1191.2977 1208.3304 1215.4929 Red. masses -- 1.8719 1.1911 2.6079 Frc consts -- 1.5652 1.0247 2.2701 IR Inten -- 23.1293 5.4162 14.3727 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 -0.05 5 7 0.03 -0.05 0.03 0.00 0.00 0.00 0.02 0.01 0.01 6 7 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.03 0.01 -0.02 7 7 0.00 -0.03 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.00 8 7 0.06 -0.02 -0.06 0.00 0.00 -0.00 0.00 -0.01 0.00 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.01 0.00 -0.00 10 6 0.03 0.01 -0.05 0.01 0.00 0.01 0.11 0.01 0.20 11 6 0.02 -0.02 0.03 0.00 0.00 -0.00 -0.05 0.02 -0.08 12 6 -0.03 0.04 -0.01 -0.00 -0.00 -0.00 -0.05 -0.04 -0.07 13 6 -0.03 -0.00 -0.01 -0.01 -0.00 0.00 -0.14 -0.05 0.05 14 6 -0.00 0.01 -0.02 0.00 -0.00 0.00 0.01 -0.04 0.04 15 6 -0.01 0.00 -0.03 -0.01 -0.00 -0.00 0.01 0.00 0.04 16 6 -0.01 -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 -0.03 0.02 -0.08 18 6 0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.00 0.01 19 6 0.01 0.00 -0.01 0.01 0.00 -0.00 0.08 0.02 -0.03 20 6 0.01 -0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.04 21 6 0.07 0.04 -0.13 0.00 -0.00 -0.00 0.01 0.00 -0.01 22 6 0.00 0.00 0.00 0.01 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 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 25 6 -0.08 -0.03 0.14 -0.00 -0.00 0.00 0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 0.04 0.00 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 0.00 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 0.05 -0.00 0.06 0.00 0.00 -0.00 -0.24 0.01 -0.24 33 1 -0.07 0.22 0.01 -0.01 0.02 -0.00 -0.08 0.11 -0.03 34 1 0.02 -0.04 -0.02 0.01 -0.02 -0.01 0.08 -0.07 -0.02 35 1 0.03 -0.05 -0.02 -0.00 0.01 0.00 -0.08 0.16 0.07 36 1 0.00 -0.05 -0.00 -0.00 0.01 0.00 -0.01 0.16 0.03 37 1 -0.00 0.04 0.06 0.00 -0.00 -0.01 0.01 -0.09 -0.13 38 1 -0.01 -0.00 0.03 -0.00 0.00 0.00 0.03 0.01 -0.02 39 1 0.02 0.00 0.02 -0.03 -0.00 -0.03 -0.38 -0.02 -0.43 40 1 0.10 0.01 0.07 0.02 0.00 0.01 0.28 0.02 0.15 41 1 0.02 0.00 0.01 0.04 0.01 -0.01 0.36 0.09 -0.06 42 1 -0.31 0.51 -0.14 0.00 -0.00 -0.00 -0.04 0.06 -0.01 43 1 -0.00 -0.00 0.01 -0.07 -0.02 0.06 0.08 0.03 -0.09 44 1 -0.50 0.21 0.41 -0.01 0.00 0.01 0.01 -0.02 -0.00 45 1 -0.02 -0.00 -0.00 0.43 0.05 0.04 -0.07 -0.01 -0.01 46 1 -0.01 -0.01 0.02 0.17 0.13 -0.31 0.00 -0.00 0.00 47 1 0.00 0.00 -0.01 -0.32 -0.22 0.49 0.05 0.04 -0.08 48 1 0.00 -0.00 0.00 -0.49 -0.06 -0.06 0.06 0.01 0.01 88 89 90 A A A Frequencies -- 1243.1576 1246.6945 1249.3446 Red. masses -- 2.8646 2.0988 1.7472 Frc consts -- 2.6083 1.9219 1.6068 IR Inten -- 40.5031 6.3945 23.9844 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 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 -0.01 0.02 -0.02 -0.01 0.03 -0.02 -0.01 0.03 5 7 0.01 -0.01 -0.02 0.03 -0.02 -0.02 0.03 -0.03 -0.01 6 7 -0.05 -0.00 -0.03 -0.01 -0.00 -0.01 0.01 -0.00 0.03 7 7 -0.01 0.02 -0.01 -0.02 0.04 -0.01 -0.02 0.05 -0.02 8 7 -0.01 -0.01 0.02 -0.02 -0.02 0.05 -0.02 -0.03 0.06 9 7 0.07 0.02 -0.03 -0.07 -0.02 0.03 0.03 0.01 -0.01 10 6 0.02 0.02 -0.04 0.05 0.03 -0.06 0.07 0.04 -0.07 11 6 0.05 -0.03 0.02 0.02 -0.04 0.02 0.00 -0.05 0.03 12 6 -0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.03 -0.00 0.01 13 6 -0.02 0.00 -0.01 -0.03 -0.00 -0.01 -0.04 -0.01 -0.01 14 6 -0.01 0.02 -0.01 -0.00 0.02 -0.02 0.01 0.03 -0.02 15 6 -0.03 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.03 16 6 -0.01 -0.00 0.01 -0.02 -0.01 0.02 -0.02 -0.01 0.03 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 -0.02 0.08 -0.01 -0.01 0.03 0.01 0.01 -0.03 19 6 0.01 0.00 -0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 20 6 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 21 6 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 22 6 -0.11 -0.04 0.08 -0.04 -0.01 0.03 0.06 0.02 -0.05 23 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 24 6 0.17 0.05 -0.06 0.06 0.02 -0.03 -0.09 -0.03 0.04 25 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 26 6 0.05 0.03 -0.07 -0.03 -0.03 0.06 0.01 0.01 -0.02 27 6 0.10 0.02 -0.02 -0.05 -0.00 -0.02 0.01 -0.01 0.02 28 6 -0.09 -0.02 0.00 0.02 0.01 -0.03 0.01 -0.00 0.02 29 6 -0.07 -0.03 0.06 0.03 0.00 0.01 -0.00 0.01 -0.02 30 6 -0.17 -0.06 0.09 0.19 0.06 -0.09 -0.08 -0.02 0.03 31 6 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.00 32 1 -0.02 0.09 0.03 -0.06 0.12 0.05 -0.05 0.14 0.10 33 1 0.01 -0.05 -0.03 -0.01 -0.02 -0.04 -0.03 0.03 -0.04 34 1 -0.00 0.11 0.06 0.02 0.13 0.09 0.04 0.13 0.10 35 1 0.05 -0.04 0.01 0.04 -0.07 -0.03 0.04 -0.10 -0.07 36 1 0.00 -0.07 -0.02 -0.00 -0.06 0.02 -0.01 -0.06 0.05 37 1 0.02 0.05 0.07 -0.01 0.05 0.08 -0.03 0.05 0.09 38 1 0.05 -0.00 -0.07 0.07 -0.00 -0.10 0.07 -0.00 -0.10 39 1 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.03 0.00 -0.03 40 1 0.03 0.00 0.02 0.07 0.01 0.05 0.10 0.01 0.06 41 1 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 42 1 -0.12 0.14 0.01 -0.22 0.26 0.01 -0.29 0.34 0.01 43 1 0.55 0.21 -0.45 0.23 0.08 -0.19 -0.31 -0.12 0.25 44 1 0.16 -0.10 -0.10 0.30 -0.18 -0.19 0.39 -0.24 -0.25 45 1 0.10 0.05 -0.08 -0.45 -0.08 0.04 0.26 0.04 -0.00 46 1 0.20 0.08 -0.15 -0.26 -0.13 0.28 0.11 0.07 -0.14 47 1 -0.13 -0.04 0.03 -0.03 -0.03 0.06 0.06 0.03 -0.05 48 1 -0.18 -0.05 0.07 -0.24 -0.04 -0.02 0.20 0.04 -0.01 91 92 93 A A A Frequencies -- 1267.5601 1277.3109 1327.6927 Red. masses -- 1.6233 1.8615 1.4967 Frc consts -- 1.5367 1.7894 1.5545 IR Inten -- 3.0338 26.8609 8.1051 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 0.01 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 0.02 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 0.02 0.01 -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 0.01 -0.02 0.09 0.10 0.06 0.03 0.00 0.00 0.00 11 6 -0.01 0.04 -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 -0.00 -0.00 13 6 -0.05 0.01 -0.09 -0.09 -0.00 -0.07 -0.00 -0.00 -0.00 14 6 -0.00 -0.02 0.02 0.01 0.03 -0.02 0.01 0.00 0.00 15 6 0.01 -0.00 0.01 -0.02 0.01 -0.02 0.02 0.00 -0.00 16 6 0.05 0.03 -0.08 0.01 0.01 -0.03 -0.00 0.00 -0.00 17 6 -0.05 -0.01 -0.00 -0.04 -0.01 -0.01 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.07 -0.00 -0.06 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 0.04 23 6 -0.03 -0.02 0.06 -0.02 -0.01 0.03 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.04 0.04 -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 -0.02 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 -0.02 0.06 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 32 1 0.02 -0.11 -0.08 -0.17 0.33 0.08 -0.02 0.03 0.01 33 1 -0.07 0.23 0.03 0.07 -0.29 -0.09 -0.01 0.02 0.01 34 1 0.06 -0.24 -0.10 -0.04 0.34 0.15 0.01 0.00 0.01 35 1 -0.03 0.07 0.04 0.04 -0.07 -0.05 -0.01 -0.01 -0.02 36 1 0.01 0.05 -0.03 -0.02 -0.04 0.08 0.00 0.00 0.01 37 1 0.02 -0.04 -0.07 -0.03 0.05 0.09 -0.02 -0.01 -0.00 38 1 -0.08 -0.00 0.06 0.09 -0.00 -0.19 0.01 0.00 -0.01 39 1 0.45 0.01 0.47 0.31 0.01 0.32 -0.00 -0.00 -0.00 40 1 -0.25 -0.00 -0.23 -0.08 0.01 -0.11 0.00 0.00 -0.00 41 1 0.31 0.08 -0.07 0.26 0.06 -0.04 -0.00 -0.00 0.00 42 1 -0.13 0.18 -0.03 0.14 -0.21 0.05 -0.00 -0.00 0.00 43 1 0.01 0.01 -0.01 -0.03 -0.02 0.02 -0.03 -0.02 0.07 44 1 0.21 -0.13 -0.13 -0.26 0.15 0.17 0.00 -0.00 0.00 45 1 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.54 0.07 0.05 46 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.25 -0.18 0.42 47 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.19 0.13 -0.30 48 1 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.48 -0.08 -0.02 94 95 96 A A A Frequencies -- 1334.6613 1339.8672 1344.2495 Red. masses -- 4.5785 2.1970 2.7356 Frc consts -- 4.8053 2.3238 2.9125 IR Inten -- 58.4506 36.8270 48.0059 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 0.08 -0.00 0.00 -0.01 -0.00 0.00 -0.01 3 9 -0.15 -0.03 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 4 8 0.02 0.01 -0.02 0.02 0.01 -0.02 0.01 0.01 -0.01 5 7 -0.01 -0.01 0.02 0.00 -0.10 0.11 -0.05 0.11 -0.05 6 7 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.01 0.01 -0.01 0.04 -0.02 -0.02 -0.07 0.11 -0.02 8 7 0.00 0.00 -0.01 -0.06 0.02 0.05 0.10 -0.02 -0.11 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 0.10 -0.09 -0.02 0.06 -0.09 -0.04 0.03 11 6 0.01 -0.04 -0.03 0.01 -0.12 -0.06 -0.00 -0.07 -0.04 12 6 0.00 0.03 -0.01 -0.01 0.06 -0.05 0.03 -0.04 0.03 13 6 -0.08 0.01 -0.11 0.03 -0.01 0.07 0.03 -0.01 0.06 14 6 0.02 0.02 -0.01 0.03 0.04 -0.03 0.03 0.03 -0.02 15 6 0.00 0.00 0.00 0.01 -0.00 0.02 0.01 -0.00 0.02 16 6 -0.07 0.03 -0.22 0.03 0.01 0.00 0.03 0.01 -0.00 17 6 -0.13 -0.06 0.14 0.01 0.01 -0.03 0.01 0.01 -0.03 18 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 19 6 0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 20 6 0.16 0.03 0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.02 21 6 0.01 0.00 -0.01 0.04 -0.02 -0.03 -0.01 0.01 0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 23 6 0.34 0.08 -0.02 -0.05 -0.02 0.03 -0.04 -0.02 0.03 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 25 6 0.00 -0.01 0.01 0.02 0.07 -0.10 -0.03 -0.14 0.18 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 -0.00 -0.00 0.00 -0.00 -0.01 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 -0.09 0.35 0.11 -0.19 0.76 0.29 -0.07 0.51 0.24 33 1 0.02 -0.02 -0.05 -0.03 0.06 0.11 -0.02 0.18 0.05 34 1 -0.03 -0.16 -0.10 -0.07 0.08 -0.07 0.08 -0.37 -0.09 35 1 0.00 -0.00 -0.02 0.04 -0.05 -0.07 0.02 -0.04 -0.06 36 1 -0.01 -0.00 0.07 -0.05 -0.03 0.18 -0.03 -0.02 0.12 37 1 -0.05 0.01 0.05 -0.10 0.05 0.16 -0.08 0.03 0.10 38 1 0.00 0.01 0.01 0.05 0.01 -0.07 0.05 0.01 -0.05 39 1 -0.35 -0.08 -0.05 -0.01 0.01 -0.06 -0.02 0.01 -0.06 40 1 0.09 0.00 0.07 -0.05 -0.00 -0.04 -0.05 -0.00 -0.04 41 1 -0.51 -0.16 0.27 0.05 0.02 -0.05 0.02 0.01 -0.04 42 1 0.02 -0.01 -0.02 0.00 0.02 -0.03 0.11 -0.13 -0.01 43 1 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 44 1 0.01 -0.02 0.00 -0.16 0.19 0.01 0.33 -0.38 -0.02 45 1 -0.03 -0.00 -0.00 -0.02 -0.00 -0.00 -0.04 -0.01 -0.00 46 1 0.01 0.01 -0.02 0.01 0.00 -0.01 0.01 0.01 -0.02 47 1 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.04 48 1 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.01 97 98 99 A A A Frequencies -- 1355.6199 1366.4038 1384.5030 Red. masses -- 4.2053 1.4579 3.5568 Frc consts -- 4.5533 1.6038 4.0169 IR Inten -- 3.5523 5.0358 17.7255 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 -0.01 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 -0.04 -0.01 -0.14 0.17 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 -0.04 0.02 -0.02 0.12 -0.10 8 7 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.02 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 0.01 0.01 0.03 11 6 0.04 0.00 0.01 -0.02 0.01 -0.01 0.00 0.01 0.01 12 6 0.00 0.03 0.01 0.02 -0.14 -0.05 -0.00 -0.01 -0.10 13 6 0.00 0.00 0.01 0.02 -0.00 -0.00 0.03 0.04 -0.14 14 6 -0.01 -0.00 -0.01 0.01 0.00 0.00 -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 -0.07 -0.03 0.06 17 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.05 -0.00 0.07 18 6 0.19 0.01 0.14 0.00 0.00 0.00 0.01 0.00 0.01 19 6 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.05 -0.00 0.07 20 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.08 -0.03 0.04 21 6 0.01 -0.00 -0.01 -0.02 0.00 0.02 0.02 -0.08 0.06 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 -0.11 24 6 0.01 -0.06 0.20 0.01 -0.01 0.02 -0.01 0.00 -0.01 25 6 -0.00 -0.01 0.01 0.00 0.02 -0.02 -0.03 -0.05 0.09 26 6 -0.16 -0.01 -0.07 -0.01 -0.00 -0.01 0.00 0.00 0.00 27 6 0.00 0.04 -0.12 0.00 0.01 -0.01 -0.00 -0.00 0.00 28 6 0.01 0.03 -0.08 0.00 0.01 -0.01 -0.00 -0.00 0.01 29 6 -0.06 0.02 -0.09 -0.01 -0.00 -0.01 0.01 0.00 0.00 30 6 0.16 -0.06 0.26 0.01 -0.01 0.03 -0.00 0.00 -0.01 31 6 -0.02 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 0.05 -0.03 0.12 -0.04 0.08 -0.02 -0.06 -0.06 33 1 0.04 -0.13 -0.07 -0.22 0.75 0.37 -0.05 -0.02 0.33 34 1 -0.03 -0.09 -0.05 0.10 0.30 0.17 -0.04 0.68 0.18 35 1 0.04 0.01 0.04 -0.02 -0.01 -0.03 -0.00 0.03 0.02 36 1 -0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.03 -0.01 37 1 0.03 0.02 0.02 -0.02 -0.02 -0.03 0.02 0.00 0.01 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 -0.00 0.01 -0.02 -0.00 0.00 41 1 0.00 0.00 -0.00 -0.07 -0.02 0.02 0.05 0.01 0.00 42 1 0.03 -0.03 -0.01 -0.07 0.07 0.03 0.18 -0.27 0.07 43 1 -0.02 0.01 -0.08 -0.00 0.00 -0.00 0.00 0.00 -0.01 44 1 0.03 -0.03 -0.00 -0.03 0.04 -0.00 0.11 -0.14 0.01 45 1 0.24 0.05 -0.04 -0.01 0.00 -0.01 0.01 0.00 0.00 46 1 -0.10 -0.02 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 47 1 0.29 0.22 -0.50 0.00 0.01 -0.02 0.01 0.00 -0.01 48 1 -0.43 -0.03 -0.14 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1385.4032 1391.4838 1405.8970 Red. masses -- 4.0050 5.7269 1.2564 Frc consts -- 4.5290 6.5332 1.4631 IR Inten -- 20.2186 3.9680 4.1901 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 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 5 7 0.00 -0.06 0.06 0.00 0.07 -0.06 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 -0.04 0.04 0.00 -0.00 0.00 8 7 0.01 0.05 -0.06 -0.00 -0.05 0.06 -0.00 0.01 -0.00 9 7 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 -0.01 -0.05 -0.07 -0.02 0.05 0.01 -0.00 -0.02 11 6 0.09 0.03 0.09 0.05 -0.01 0.01 -0.01 0.02 0.01 12 6 0.00 -0.01 -0.03 0.02 -0.02 0.02 -0.00 -0.00 0.00 13 6 -0.05 -0.05 0.19 0.05 0.04 -0.12 -0.00 -0.00 0.01 14 6 -0.04 -0.01 0.01 -0.01 -0.01 -0.03 0.01 -0.09 -0.11 15 6 -0.03 0.01 -0.06 -0.01 -0.00 0.01 -0.00 -0.01 0.01 16 6 0.11 0.05 -0.11 -0.07 -0.03 0.06 0.01 0.00 -0.01 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 0.08 0.27 0.01 0.19 -0.01 0.00 -0.01 19 6 -0.10 0.00 -0.11 0.07 -0.00 0.08 -0.01 -0.00 -0.01 20 6 0.14 0.04 -0.06 -0.10 -0.03 0.03 0.02 0.00 -0.00 21 6 0.01 -0.04 0.03 -0.01 0.04 -0.03 -0.00 -0.01 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 0.00 0.03 -0.11 -0.00 -0.00 0.01 24 6 -0.08 0.01 -0.07 -0.17 0.01 -0.13 0.00 0.00 -0.00 25 6 -0.02 -0.02 0.04 0.02 0.01 -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 0.12 0.00 0.00 -0.00 28 6 -0.02 -0.03 0.07 -0.05 -0.06 0.16 0.00 0.00 -0.00 29 6 0.07 0.01 0.00 0.17 0.03 -0.00 -0.00 -0.00 0.00 30 6 -0.03 0.02 -0.07 -0.06 0.04 -0.15 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 -0.39 -0.18 -0.45 -0.18 0.22 -0.06 0.06 -0.09 0.01 33 1 -0.02 0.03 0.11 -0.04 0.22 0.03 -0.00 0.01 0.00 34 1 -0.05 0.34 0.10 0.05 -0.28 -0.08 -0.00 0.02 0.01 35 1 0.06 -0.07 0.06 0.08 0.08 0.09 0.11 0.49 0.31 36 1 0.03 -0.07 -0.13 -0.07 0.04 0.10 -0.26 0.31 0.37 37 1 0.12 0.01 -0.12 0.03 0.05 0.12 0.02 0.14 0.54 38 1 0.13 0.01 -0.20 -0.03 -0.00 0.04 0.04 0.00 -0.06 39 1 -0.03 0.00 -0.03 -0.01 -0.00 -0.01 0.01 -0.00 0.01 40 1 0.05 0.01 0.02 -0.06 -0.01 -0.03 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 0.06 -0.10 0.04 -0.05 0.10 -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 0.00 44 1 0.04 -0.05 -0.00 -0.04 0.05 0.00 0.01 -0.00 -0.01 45 1 0.11 0.01 0.02 0.23 0.03 0.02 0.00 0.00 0.00 46 1 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 47 1 0.09 0.05 -0.09 0.23 0.13 -0.26 -0.00 -0.00 0.01 48 1 -0.03 -0.00 -0.01 -0.10 -0.01 -0.03 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 1408.0007 1425.3178 1455.1308 Red. masses -- 1.8273 3.7856 1.3758 Frc consts -- 2.1344 4.5312 1.7164 IR Inten -- 19.9708 40.7919 148.7329 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 -0.01 -0.01 0.01 -0.02 0.02 0.02 0.03 -0.05 -0.03 5 7 0.01 -0.02 0.01 -0.08 -0.01 0.09 -0.03 0.02 0.01 6 7 -0.04 -0.00 -0.04 -0.01 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.01 0.00 -0.01 -0.11 0.14 0.00 0.00 0.01 -0.01 8 7 -0.00 0.03 -0.03 0.02 -0.15 0.13 0.00 -0.02 0.02 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.07 0.03 -0.03 0.04 -0.03 -0.02 -0.02 0.12 -0.00 11 6 -0.13 -0.00 -0.10 -0.03 0.02 -0.01 0.02 -0.03 -0.01 12 6 -0.02 0.01 0.00 0.01 -0.02 -0.04 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 0.02 0.02 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 -0.01 0.02 0.00 0.00 0.03 0.00 0.02 17 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 18 6 0.06 0.00 0.04 0.00 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 -0.01 0.02 0.00 0.00 0.03 0.01 0.00 21 6 0.00 -0.03 0.02 -0.03 0.21 -0.18 0.01 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 -0.00 0.00 -0.01 24 6 -0.03 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.02 0.01 0.02 0.18 -0.16 -0.07 0.00 -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 -0.01 0.01 -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 0.69 -0.10 0.55 0.18 -0.13 0.09 -0.08 0.08 -0.03 33 1 0.02 -0.11 -0.08 0.01 -0.19 0.26 -0.01 -0.07 0.17 34 1 -0.04 0.11 0.03 0.16 0.22 0.14 0.12 0.22 0.13 35 1 -0.12 0.01 -0.13 -0.04 0.03 -0.02 0.09 -0.03 0.07 36 1 0.04 0.01 0.02 0.01 0.01 -0.02 -0.05 0.05 0.08 37 1 -0.15 -0.06 -0.01 -0.03 -0.01 0.01 0.09 0.03 -0.01 38 1 -0.05 -0.01 0.09 0.19 0.01 -0.32 -0.47 -0.05 0.76 39 1 0.02 -0.00 0.02 0.01 0.00 0.03 0.02 -0.01 0.03 40 1 0.04 0.00 0.03 0.02 -0.00 0.03 0.02 -0.00 0.04 41 1 -0.03 -0.01 0.02 -0.03 -0.01 0.02 -0.05 -0.02 0.03 42 1 -0.02 -0.01 0.03 0.38 -0.25 -0.21 0.03 0.00 -0.03 43 1 0.04 0.02 -0.07 0.00 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.03 -0.02 -0.02 -0.23 0.09 0.21 0.04 -0.03 -0.01 45 1 0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 0.01 -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 -- 1464.5775 1480.0970 1489.9030 Red. masses -- 3.4137 2.3617 1.5460 Frc consts -- 4.3142 3.0483 2.0220 IR Inten -- 15.7762 28.9679 9.2348 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 0.03 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 0.01 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 -0.03 11 6 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.04 0.06 -0.03 -0.05 0.05 -0.04 13 6 0.00 0.00 0.00 0.01 0.03 -0.09 -0.00 -0.01 0.05 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 15 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.15 0.00 0.13 -0.08 0.00 -0.08 17 6 0.00 0.00 0.00 -0.09 -0.02 -0.00 0.06 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 -0.12 -0.03 0.01 0.06 0.02 -0.01 20 6 -0.00 -0.00 -0.00 0.12 0.02 0.04 -0.07 -0.01 -0.02 21 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.01 22 6 0.04 0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.05 0.02 -0.12 0.03 -0.01 0.08 24 6 0.08 -0.01 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 -0.17 -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 0.06 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.04 -0.03 0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.05 0.06 -0.02 0.04 -0.03 0.01 33 1 -0.00 -0.01 0.02 -0.03 -0.28 0.44 -0.03 -0.34 0.54 34 1 0.02 -0.01 0.00 0.55 -0.26 0.10 0.64 -0.12 0.20 35 1 -0.00 0.01 -0.00 -0.03 0.01 -0.02 -0.03 0.06 0.01 36 1 -0.00 0.01 -0.00 0.03 -0.06 -0.02 0.01 -0.06 0.00 37 1 0.00 0.00 0.01 -0.06 -0.03 -0.01 -0.08 -0.03 0.02 38 1 0.01 0.00 -0.01 0.11 0.01 -0.19 -0.01 -0.00 0.00 39 1 -0.00 0.00 -0.00 0.05 -0.02 0.15 -0.04 0.01 -0.09 40 1 -0.00 0.00 -0.00 0.06 -0.03 0.20 -0.03 0.02 -0.11 41 1 0.00 0.00 -0.00 -0.24 -0.09 0.16 0.14 0.05 -0.09 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 0.00 -0.02 0.02 -0.01 -0.02 45 1 -0.50 -0.03 -0.15 0.01 0.00 0.00 0.01 0.00 0.00 46 1 0.06 0.12 -0.33 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.03 0.12 -0.33 -0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 -0.46 -0.03 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1494.1225 1502.1563 1524.9770 Red. masses -- 1.0442 1.0754 4.3272 Frc consts -- 1.3734 1.4297 5.9290 IR Inten -- 7.7544 8.3422 30.8583 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 -0.02 -0.01 5 7 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.27 -0.20 -0.12 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.13 0.12 0.04 8 7 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.07 -0.05 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.02 0.04 -0.02 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 0.01 -0.02 0.00 12 6 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.09 0.07 0.04 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.02 -0.04 0.03 -0.02 0.01 -0.00 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 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 0.01 0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.02 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 -0.01 21 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.16 0.06 0.14 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 -0.00 0.00 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 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.13 -0.11 -0.05 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 0.01 0.00 -0.01 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 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 0.03 0.05 0.09 0.09 -0.03 0.05 -0.04 0.05 -0.01 33 1 -0.00 -0.02 0.05 -0.01 0.00 0.01 -0.13 0.37 -0.09 34 1 0.06 -0.03 0.01 0.03 -0.04 -0.01 0.13 -0.34 -0.04 35 1 -0.05 -0.34 -0.19 0.55 -0.30 0.31 -0.08 0.06 -0.04 36 1 -0.03 0.60 -0.19 -0.21 -0.11 0.45 0.03 0.02 -0.06 37 1 0.59 0.25 0.09 0.24 -0.01 -0.41 -0.04 0.01 0.09 38 1 0.03 0.00 -0.05 0.04 0.00 -0.07 -0.19 -0.03 0.33 39 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 40 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 42 1 -0.00 0.00 0.00 0.00 -0.01 0.01 0.04 -0.22 0.16 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 44 1 -0.00 0.00 -0.00 -0.02 0.01 0.01 -0.31 0.15 0.24 45 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.03 47 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.02 48 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.01 112 113 114 A A A Frequencies -- 1528.4329 1554.2089 1585.4294 Red. masses -- 3.4996 3.8303 4.4279 Frc consts -- 4.8168 5.4513 6.5575 IR Inten -- 6.1573 143.2735 31.3297 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 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.00 6 7 -0.04 -0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.02 7 7 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 9 7 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 10 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.00 0.00 -0.00 11 6 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 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 0.21 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 0.09 0.02 -0.01 -0.00 -0.00 0.00 0.12 0.03 -0.02 16 6 0.00 0.00 -0.00 -0.12 -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 -0.10 -0.07 0.24 -0.00 -0.00 0.00 -0.20 -0.09 0.23 19 6 0.00 -0.00 0.00 -0.09 0.01 -0.14 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.09 -0.04 0.11 -0.00 0.00 -0.00 21 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.02 0.00 22 6 0.07 0.06 -0.20 0.00 0.00 -0.00 0.07 0.05 -0.16 23 6 -0.00 -0.00 0.00 0.24 0.04 0.06 0.00 -0.00 0.00 24 6 -0.05 -0.01 0.01 -0.00 -0.00 0.00 0.21 0.07 -0.10 25 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 26 6 0.09 0.00 0.05 0.00 -0.00 0.00 -0.11 -0.00 -0.05 27 6 0.08 0.06 -0.15 0.00 0.00 -0.00 0.01 -0.03 0.08 28 6 0.03 0.04 -0.09 0.00 0.00 -0.00 -0.05 -0.05 0.14 29 6 0.09 -0.01 0.09 0.00 0.00 0.00 -0.15 -0.02 -0.02 30 6 -0.15 -0.03 0.01 -0.00 -0.00 -0.00 0.13 0.05 -0.08 31 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 -0.00 -0.01 -0.01 0.02 0.00 -0.05 -0.00 -0.03 33 1 0.01 -0.03 0.00 -0.01 0.05 0.01 0.00 -0.02 -0.00 34 1 -0.01 0.02 0.00 -0.00 -0.03 -0.01 0.00 -0.00 0.00 35 1 0.05 -0.04 0.02 -0.01 0.00 -0.01 0.02 -0.01 0.01 36 1 -0.03 0.04 0.04 0.01 -0.01 -0.01 -0.02 0.03 0.03 37 1 0.06 0.02 -0.02 -0.01 -0.00 0.00 0.02 0.01 -0.00 38 1 0.01 0.00 -0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.01 39 1 -0.00 -0.00 -0.00 0.44 0.02 0.36 0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.37 0.02 0.25 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.45 0.10 -0.03 0.00 0.00 -0.00 42 1 -0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.03 0.03 0.00 43 1 -0.27 -0.07 0.04 -0.00 0.00 -0.00 -0.27 -0.07 0.07 44 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.02 0.02 45 1 -0.31 -0.06 0.03 -0.00 -0.00 0.00 0.43 0.08 -0.03 46 1 -0.27 -0.17 0.37 -0.00 -0.00 0.00 0.21 0.10 -0.20 47 1 -0.24 -0.15 0.32 -0.00 -0.00 0.00 0.24 0.13 -0.28 48 1 -0.38 -0.09 0.06 -0.00 -0.00 0.00 0.38 0.06 0.02 115 116 117 A A A Frequencies -- 1586.9600 1594.0143 1635.5572 Red. masses -- 4.5536 9.1294 7.5340 Frc consts -- 6.7568 13.6672 11.8743 IR Inten -- 90.3378 30.8873 0.2971 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 0.03 0.00 -0.01 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.38 -0.12 0.18 -0.09 -0.03 0.07 7 7 0.10 -0.08 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.11 -0.16 0.01 0.00 -0.01 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 -0.01 10 6 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.10 -0.03 -0.01 -0.02 -0.01 0.00 12 6 -0.01 0.03 -0.01 -0.00 0.00 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 -0.00 -0.00 0.00 0.57 0.16 -0.17 0.13 0.04 -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 0.06 0.05 -0.15 -0.00 0.04 -0.14 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 0.28 -0.04 -0.01 0.01 -0.00 0.00 -0.00 -0.00 22 6 0.01 0.00 -0.02 -0.06 -0.04 0.13 -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 0.01 -0.01 -0.08 0.01 -0.06 0.17 -0.08 0.36 25 6 -0.22 0.18 0.10 -0.01 0.01 0.00 -0.00 -0.00 0.00 26 6 -0.01 -0.00 -0.00 0.10 0.00 0.04 -0.18 0.02 -0.16 27 6 0.00 -0.00 0.01 0.01 -0.02 0.07 -0.01 0.08 -0.24 28 6 -0.00 -0.01 0.01 -0.01 0.03 -0.09 -0.01 -0.08 0.25 29 6 -0.01 -0.00 -0.00 -0.08 0.00 -0.06 0.18 -0.02 0.14 30 6 0.01 0.00 -0.01 0.07 -0.03 0.13 -0.15 0.07 -0.30 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 -0.00 0.00 0.00 -0.34 -0.00 -0.20 -0.09 -0.00 -0.05 33 1 -0.03 0.15 -0.07 0.01 -0.02 -0.02 0.00 -0.01 -0.01 34 1 -0.10 0.06 -0.04 -0.02 0.01 -0.00 -0.01 0.00 -0.00 35 1 0.00 -0.00 -0.00 0.08 -0.04 0.05 0.02 -0.00 0.01 36 1 -0.00 0.00 -0.00 -0.07 0.11 0.12 -0.01 0.02 0.02 37 1 0.00 0.00 0.00 0.10 0.02 -0.01 0.01 0.00 -0.00 38 1 0.01 0.01 -0.01 -0.01 -0.00 0.04 -0.00 -0.00 0.01 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 0.01 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 0.01 -0.02 -0.00 0.00 -0.00 -0.00 43 1 -0.02 -0.01 0.00 0.10 0.01 0.03 0.04 -0.00 0.06 44 1 0.41 -0.20 -0.32 0.01 -0.01 -0.01 0.00 -0.00 -0.00 45 1 0.04 0.01 -0.00 -0.21 -0.04 0.02 0.25 0.09 -0.15 46 1 0.02 0.01 -0.02 0.07 0.02 -0.02 -0.26 -0.08 0.10 47 1 0.02 0.01 -0.02 -0.11 -0.03 0.03 0.29 0.11 -0.17 48 1 0.03 0.00 0.00 0.09 0.03 -0.05 -0.25 -0.08 0.13 118 119 120 A A A Frequencies -- 1670.6089 1688.5204 1700.3841 Red. masses -- 8.8705 6.1889 7.7772 Frc consts -- 14.5864 10.3962 13.2485 IR Inten -- 59.6811 101.3551 154.1354 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 -0.01 -0.01 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 -0.02 -0.01 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 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 0.10 -0.37 0.00 0.00 -0.00 -0.22 -0.04 -0.04 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 -0.08 0.23 -0.01 -0.00 0.00 0.36 0.07 0.01 17 6 0.08 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.03 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 0.05 -0.29 0.00 0.00 0.00 -0.32 -0.03 -0.17 20 6 0.15 0.08 -0.23 0.01 0.00 -0.00 -0.34 -0.08 0.03 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 -0.09 -0.12 0.46 -0.00 -0.00 0.00 0.24 0.04 0.04 24 6 0.00 0.00 -0.00 -0.20 -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 0.10 -0.18 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.10 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.30 -0.07 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 0.05 -0.07 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 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.02 -0.00 -0.01 -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 0.02 -0.28 40 1 0.30 0.07 -0.01 -0.00 0.00 -0.00 0.20 -0.03 0.32 41 1 -0.26 -0.02 -0.14 -0.01 -0.00 0.00 0.30 0.10 -0.17 42 1 0.00 -0.01 -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 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.37 -0.03 -0.10 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.12 0.32 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.09 0.12 -0.32 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.34 0.02 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2372.7428 3085.2428 3111.9158 Red. masses -- 12.6777 1.0359 1.0843 Frc consts -- 42.0524 5.8096 6.1866 IR Inten -- 135.7587 22.0749 3.3492 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 -0.17 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 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 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 -0.00 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 -0.00 -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 0.01 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 0.23 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.59 -0.40 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.08 -0.02 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.05 35 1 -0.00 0.00 -0.00 -0.29 -0.19 0.32 0.05 0.04 -0.06 36 1 -0.00 0.00 0.00 0.56 0.08 0.24 0.01 -0.00 0.01 37 1 -0.00 -0.00 -0.00 -0.23 0.55 -0.19 -0.01 0.02 -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 -- 3117.1530 3168.5071 3195.0720 Red. masses -- 1.0630 1.1032 1.1028 Frc consts -- 6.0856 6.5257 6.6327 IR Inten -- 18.8119 24.2650 6.4988 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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 12 6 -0.06 -0.00 -0.04 0.00 0.00 0.00 -0.01 -0.00 0.01 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 -0.06 -0.04 0.07 0.01 0.01 -0.01 -0.05 -0.03 0.06 33 1 0.85 0.18 0.10 -0.00 -0.00 -0.00 0.05 0.01 0.01 34 1 -0.19 -0.18 0.40 0.00 0.00 -0.00 0.04 0.04 -0.09 35 1 0.01 0.00 -0.01 0.04 0.01 -0.03 -0.53 -0.33 0.61 36 1 -0.00 -0.00 0.00 -0.63 -0.11 -0.27 -0.32 -0.04 -0.15 37 1 -0.00 0.00 -0.00 -0.25 0.63 -0.21 0.12 -0.25 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 -- 3197.3742 3227.6391 3236.8853 Red. masses -- 1.1039 1.0886 1.0899 Frc consts -- 6.6493 6.6816 6.7283 IR Inten -- 0.6652 6.3384 1.4822 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 0.03 -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 0.01 0.01 -0.01 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 0.00 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 0.03 -0.00 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.07 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 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.45 -0.10 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.33 -0.32 0.74 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.06 -0.04 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.04 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 -0.03 0.01 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 -0.01 -0.28 0.82 0.00 0.02 -0.05 46 1 0.00 -0.00 0.00 -0.02 0.00 -0.02 -0.39 0.02 -0.25 47 1 0.00 -0.00 0.00 -0.40 0.02 -0.26 0.03 -0.00 0.02 48 1 -0.00 0.00 -0.00 -0.00 -0.02 0.05 -0.03 -0.28 0.83 130 131 132 A A A Frequencies -- 3245.2212 3245.4680 3252.4109 Red. masses -- 1.0962 1.0885 1.0956 Frc consts -- 6.8016 6.7551 6.8281 IR Inten -- 4.3668 0.0365 1.3591 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 0.00 0.00 -0.00 -0.04 -0.02 0.05 -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 -0.02 0.01 -0.05 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 0.01 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.00 -0.04 28 6 -0.07 0.00 -0.04 -0.00 0.00 -0.00 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 -0.00 -0.00 0.00 0.49 0.22 -0.53 0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 0.03 0.01 -0.03 -0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 0.21 -0.09 0.61 -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 -0.02 0.00 -0.02 -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 -0.01 -0.15 0.45 -0.00 -0.00 0.00 0.00 0.01 -0.04 46 1 0.07 -0.00 0.04 0.00 -0.00 0.00 0.74 -0.03 0.47 47 1 0.73 -0.03 0.47 0.00 -0.00 0.00 -0.07 0.00 -0.04 48 1 -0.00 -0.01 0.04 -0.00 -0.00 0.00 -0.02 -0.15 0.44 133 134 135 A A A Frequencies -- 3256.9908 3263.9928 3295.4454 Red. masses -- 1.0958 1.0941 1.0965 Frc consts -- 6.8485 6.8678 7.0158 IR Inten -- 3.7501 1.3457 1.8416 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 0.02 0.02 -0.04 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 0.05 -0.05 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 -0.19 0.46 0.03 0.01 -0.03 -0.00 -0.00 0.00 40 1 -0.01 -0.01 0.01 -0.63 -0.29 0.71 -0.00 -0.00 0.00 41 1 0.25 -0.10 0.70 0.00 -0.00 0.01 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.20 -0.18 0.45 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 -0.60 0.60 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 -- 3299.5025 3300.4433 3616.3309 Red. masses -- 1.1019 1.0952 1.0675 Frc consts -- 7.0676 7.0287 8.2252 IR Inten -- 1.8900 5.0024 448.9496 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 -0.07 -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 -0.03 0.03 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 -0.16 0.98 -0.10 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 -0.33 -0.29 0.72 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.63 -0.03 0.77 -0.00 -0.00 0.00 44 1 -0.01 0.37 -0.37 0.00 -0.00 0.00 -0.00 0.01 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.02 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 -- 6544.06382******************** X 0.99971 0.02067 -0.01225 Y -0.01446 0.92483 0.38012 Z 0.01918 -0.37983 0.92486 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01324 0.00301 0.00287 Rotational constants (GHZ): 0.27578 0.06276 0.05979 Zero-point vibrational energy 949351.6 (Joules/Mol) 226.90048 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.41 29.68 32.23 50.74 54.69 (Kelvin) 70.04 79.82 91.48 103.15 136.84 176.26 197.56 208.26 232.38 268.64 290.47 304.80 327.08 345.47 346.58 400.01 409.96 414.92 434.56 462.70 495.07 519.97 560.15 580.12 587.80 597.29 640.48 674.41 695.31 747.87 762.08 779.37 820.70 823.56 847.14 864.74 890.95 907.19 909.19 930.18 949.78 969.94 998.90 1008.66 1033.70 1044.38 1060.47 1089.69 1119.23 1125.59 1129.80 1132.51 1206.66 1218.74 1224.50 1252.44 1260.85 1272.56 1313.06 1337.31 1341.30 1407.63 1407.83 1413.69 1429.58 1435.58 1446.26 1469.33 1494.23 1504.07 1526.04 1550.17 1565.65 1616.24 1633.01 1648.62 1654.43 1690.30 1705.65 1714.01 1738.52 1748.82 1788.63 1793.72 1797.53 1823.74 1837.77 1910.25 1920.28 1927.77 1934.08 1950.43 1965.95 1991.99 1993.29 2002.03 2022.77 2025.80 2050.71 2093.61 2107.20 2129.53 2143.64 2149.71 2161.27 2194.10 2199.07 2236.16 2281.08 2283.28 2293.43 2353.20 2403.63 2429.40 2446.47 3413.85 4438.98 4477.35 4484.89 4558.78 4597.00 4600.31 4643.85 4657.16 4669.15 4669.50 4679.49 4686.08 4696.16 4741.41 4747.25 4748.60 5203.09 Zero-point correction= 0.361589 (Hartree/Particle) Thermal correction to Energy= 0.387931 Thermal correction to Enthalpy= 0.388875 Thermal correction to Gibbs Free Energy= 0.301022 Sum of electronic and zero-point Energies= -1793.380376 Sum of electronic and thermal Energies= -1793.354034 Sum of electronic and thermal Enthalpies= -1793.353090 Sum of electronic and thermal Free Energies= -1793.440943 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.430 100.826 184.903 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.983 Vibrational 241.653 94.865 103.805 Vibration 1 0.593 1.987 7.874 Vibration 2 0.593 1.986 6.573 Vibration 3 0.593 1.985 6.409 Vibration 4 0.594 1.982 5.509 Vibration 5 0.594 1.982 5.360 Vibration 6 0.595 1.978 4.870 Vibration 7 0.596 1.975 4.612 Vibration 8 0.597 1.972 4.343 Vibration 9 0.598 1.967 4.106 Vibration 10 0.603 1.953 3.552 Vibration 11 0.610 1.930 3.060 Vibration 12 0.614 1.916 2.841 Vibration 13 0.616 1.908 2.740 Vibration 14 0.622 1.890 2.532 Vibration 15 0.632 1.858 2.260 Vibration 16 0.639 1.837 2.116 Vibration 17 0.643 1.823 2.028 Vibration 18 0.651 1.799 1.900 Vibration 19 0.657 1.779 1.802 Vibration 20 0.658 1.778 1.796 Vibration 21 0.679 1.714 1.546 Vibration 22 0.683 1.702 1.504 Vibration 23 0.685 1.695 1.483 Vibration 24 0.694 1.670 1.406 Vibration 25 0.707 1.632 1.302 Vibration 26 0.723 1.587 1.193 Vibration 27 0.736 1.552 1.116 Vibration 28 0.757 1.493 1.003 Vibration 29 0.769 1.463 0.951 Vibration 30 0.773 1.452 0.932 Vibration 31 0.779 1.437 0.909 Vibration 32 0.805 1.372 0.811 Vibration 33 0.826 1.319 0.741 Vibration 34 0.839 1.287 0.701 Vibration 35 0.875 1.206 0.610 Vibration 36 0.885 1.184 0.588 Vibration 37 0.897 1.158 0.562 Vibration 38 0.927 1.095 0.503 Vibration 39 0.929 1.091 0.500 Vibration 40 0.946 1.056 0.469 Vibration 41 0.959 1.030 0.448 Vibration 42 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.346589-138 -138.460186 -318.816360 Total V=0 0.722817D+28 27.859028 64.147784 Vib (Bot) 0.357647-154 -154.446546 -355.626314 Vib (Bot) 1 0.193408D+02 1.286475 2.962219 Vib (Bot) 2 0.100402D+02 1.001744 2.306601 Vib (Bot) 3 0.924495D+01 0.965905 2.224078 Vib (Bot) 4 0.586837D+01 0.768518 1.769578 Vib (Bot) 5 0.544412D+01 0.735928 1.694537 Vib (Bot) 6 0.424684D+01 0.628065 1.446174 Vib (Bot) 7 0.372408D+01 0.571019 1.314820 Vib (Bot) 8 0.324630D+01 0.511389 1.177517 Vib (Bot) 9 0.287598D+01 0.458786 1.056394 Vib (Bot) 10 0.215977D+01 0.334408 0.770003 Vib (Bot) 11 0.166717D+01 0.221980 0.511128 Vib (Bot) 12 0.148188D+01 0.170814 0.393314 Vib (Bot) 13 0.140295D+01 0.147042 0.338577 Vib (Bot) 14 0.125109D+01 0.097289 0.224016 Vib (Bot) 15 0.107318D+01 0.030671 0.070622 Vib (Bot) 16 0.986936D+00 -0.005711 -0.013150 Vib (Bot) 17 0.936858D+00 -0.028326 -0.065223 Vib (Bot) 18 0.867399D+00 -0.061781 -0.142256 Vib (Bot) 19 0.816578D+00 -0.088002 -0.202632 Vib (Bot) 20 0.813678D+00 -0.089548 -0.206191 Vib (Bot) 21 0.692262D+00 -0.159729 -0.367790 Vib (Bot) 22 0.672987D+00 -0.171993 -0.396029 Vib (Bot) 23 0.663702D+00 -0.178027 -0.409922 Vib (Bot) 24 0.628926D+00 -0.201400 -0.463742 Vib (Bot) 25 0.583978D+00 -0.233604 -0.537893 Vib (Bot) 26 0.538236D+00 -0.269028 -0.619459 Vib (Bot) 27 0.506696D+00 -0.295252 -0.679844 Vib (Bot) 28 0.461357D+00 -0.335963 -0.773584 Vib (Bot) 29 0.441012D+00 -0.355550 -0.818684 Vib (Bot) 30 0.433534D+00 -0.362977 -0.835786 Vib (Bot) 31 0.424529D+00 -0.372092 -0.856775 Vib (Bot) 32 0.386741D+00 -0.412579 -0.949999 Vib (Bot) 33 0.360231D+00 -0.443419 -1.021009 Vib (Bot) 34 0.345108D+00 -0.462045 -1.063899 Vib (Bot) 35 0.310588D+00 -0.507815 -1.169287 Vib (Bot) 36 0.302034D+00 -0.519945 -1.197217 Vib (Bot) 37 0.292017D+00 -0.534592 -1.230944 Vib (Bot) 38 0.269704D+00 -0.569112 -1.310429 Vib (Bot) 39 0.268236D+00 -0.571483 -1.315887 Vib (Bot) 40 0.256523D+00 -0.590874 -1.360537 Vib (Bot) 41 0.248178D+00 -0.605236 -1.393608 Vib (Bot) 42 0.236351D+00 -0.626443 -1.442438 Vib (V=0) 0.745879D+12 11.872668 27.337829 Vib (V=0) 1 0.198473D+02 1.297702 2.988068 Vib (V=0) 2 0.105527D+02 1.023363 2.356380 Vib (V=0) 3 0.975846D+01 0.989381 2.278135 Vib (V=0) 4 0.638964D+01 0.805476 1.854677 Vib (V=0) 5 0.596704D+01 0.775759 1.786250 Vib (V=0) 6 0.477617D+01 0.679080 1.563639 Vib (V=0) 7 0.425749D+01 0.629154 1.448681 Vib (V=0) 8 0.378458D+01 0.578018 1.330935 Vib (V=0) 9 0.341912D+01 0.533915 1.229384 Vib (V=0) 10 0.271689D+01 0.434073 0.999489 Vib (V=0) 11 0.224053D+01 0.350352 0.806714 Vib (V=0) 12 0.206396D+01 0.314702 0.724628 Vib (V=0) 13 0.198938D+01 0.298719 0.687825 Vib (V=0) 14 0.184730D+01 0.266538 0.613727 Vib (V=0) 15 0.168394D+01 0.226326 0.521134 Vib (V=0) 16 0.160636D+01 0.205844 0.473974 Vib (V=0) 17 0.156193D+01 0.193663 0.445925 Vib (V=0) 18 0.150119D+01 0.176436 0.406258 Vib (V=0) 19 0.145750D+01 0.163608 0.376720 Vib (V=0) 20 0.145502D+01 0.162870 0.375022 Vib (V=0) 21 0.135395D+01 0.131602 0.303025 Vib (V=0) 22 0.133840D+01 0.126585 0.291473 Vib (V=0) 23 0.133096D+01 0.124166 0.285903 Vib (V=0) 24 0.130346D+01 0.115098 0.265022 Vib (V=0) 25 0.126878D+01 0.103388 0.238059 Vib (V=0) 26 0.123464D+01 0.091541 0.210780 Vib (V=0) 27 0.121186D+01 0.083452 0.192154 Vib (V=0) 28 0.118033D+01 0.072004 0.165795 Vib (V=0) 29 0.116670D+01 0.066960 0.154181 Vib (V=0) 30 0.116178D+01 0.065124 0.149952 Vib (V=0) 31 0.115592D+01 0.062926 0.144893 Vib (V=0) 32 0.113211D+01 0.053890 0.124087 Vib (V=0) 33 0.111625D+01 0.047762 0.109977 Vib (V=0) 34 0.110754D+01 0.044358 0.102137 Vib (V=0) 35 0.108861D+01 0.036873 0.084904 Vib (V=0) 36 0.108414D+01 0.035087 0.080791 Vib (V=0) 37 0.107903D+01 0.033033 0.076061 Vib (V=0) 38 0.106810D+01 0.028613 0.065884 Vib (V=0) 39 0.106741D+01 0.028330 0.065232 Vib (V=0) 40 0.106196D+01 0.026110 0.060120 Vib (V=0) 41 0.105820D+01 0.024570 0.056574 Vib (V=0) 42 0.105305D+01 0.022448 0.051688 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.269784D+08 7.431017 17.110549 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 -0.000001271 -0.000000788 2 9 0.000000132 -0.000001086 -0.000000364 3 9 -0.000000012 0.000000297 -0.000000170 4 8 -0.000000072 0.000000577 0.000000226 5 7 0.000000051 -0.000000537 0.000001062 6 7 0.000000071 -0.000000051 -0.000000480 7 7 -0.000000249 0.000000123 0.000001551 8 7 -0.000000146 -0.000000491 0.000001961 9 7 -0.000000103 0.000001333 0.000000111 10 6 -0.000000002 -0.000000013 -0.000000007 11 6 0.000000082 -0.000000192 -0.000000699 12 6 -0.000000015 -0.000000591 0.000000529 13 6 -0.000000008 0.000000038 0.000000015 14 6 0.000000095 0.000000421 -0.000001174 15 6 0.000000182 -0.000000395 -0.000000761 16 6 0.000000070 -0.000000479 -0.000000173 17 6 -0.000000056 0.000000685 0.000000071 18 6 0.000000034 -0.000000393 -0.000000613 19 6 0.000000093 -0.000000407 -0.000000252 20 6 -0.000000082 0.000000776 0.000000011 21 6 -0.000000145 -0.000000853 0.000001548 22 6 0.000000213 -0.000001048 -0.000000738 23 6 -0.000000028 0.000000206 -0.000000070 24 6 -0.000000020 -0.000000020 -0.000000470 25 6 -0.000000270 -0.000000015 0.000002110 26 6 0.000000198 -0.000000313 -0.000000476 27 6 0.000000053 0.000000670 -0.000000288 28 6 0.000000117 0.000000126 -0.000000629 29 6 0.000000119 0.000000969 0.000000077 30 6 0.000000037 0.000000712 -0.000000200 31 6 -0.000000509 0.000000907 0.000000202 32 1 0.000000158 -0.000000607 -0.000000887 33 1 -0.000000010 -0.000000607 0.000000576 34 1 0.000000060 -0.000001084 0.000000348 35 1 0.000000037 0.000000837 -0.000001001 36 1 0.000000082 0.000000577 -0.000001211 37 1 0.000000170 0.000000278 -0.000001683 38 1 -0.000000148 0.000000593 0.000000711 39 1 -0.000000124 0.000001101 0.000000192 40 1 0.000000125 -0.000000836 -0.000000378 41 1 -0.000000135 0.000001257 0.000000124 42 1 -0.000000043 -0.000001379 0.000001402 43 1 0.000000228 -0.000001439 -0.000000757 44 1 -0.000000319 0.000000382 0.000002451 45 1 0.000000149 -0.000000854 -0.000000638 46 1 -0.000000065 0.000000862 -0.000000132 47 1 -0.000000001 -0.000000236 -0.000000415 48 1 -0.000000184 0.000001470 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002451 RMS 0.000000671 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000429 RMS 0.000000043 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 --- 0.00128 0.00220 0.00243 0.00294 0.00452 Eigenvalues --- 0.00564 0.00930 0.01034 0.01444 0.01476 Eigenvalues --- 0.01590 0.01662 0.01761 0.01761 0.01848 Eigenvalues --- 0.01880 0.01952 0.02227 0.02239 0.02304 Eigenvalues --- 0.02362 0.02394 0.02415 0.02474 0.02508 Eigenvalues --- 0.02686 0.02725 0.02840 0.02861 0.03446 Eigenvalues --- 0.03721 0.03782 0.03832 0.04198 0.04382 Eigenvalues --- 0.04501 0.04588 0.04757 0.04858 0.05201 Eigenvalues --- 0.05350 0.05892 0.05982 0.06554 0.07379 Eigenvalues --- 0.07684 0.07958 0.08146 0.08290 0.09571 Eigenvalues --- 0.09898 0.10614 0.11152 0.11250 0.11609 Eigenvalues --- 0.11696 0.11893 0.11958 0.12274 0.12353 Eigenvalues --- 0.12705 0.13574 0.14750 0.14904 0.15470 Eigenvalues --- 0.16361 0.17421 0.17560 0.17690 0.18070 Eigenvalues --- 0.18411 0.18699 0.19065 0.19104 0.19399 Eigenvalues --- 0.19744 0.20409 0.20754 0.20988 0.21435 Eigenvalues --- 0.22753 0.23379 0.23549 0.23742 0.25461 Eigenvalues --- 0.26367 0.27187 0.27645 0.27991 0.29892 Eigenvalues --- 0.30112 0.30568 0.31457 0.31661 0.32918 Eigenvalues --- 0.34272 0.34885 0.35003 0.35124 0.35256 Eigenvalues --- 0.35395 0.35779 0.36257 0.36890 0.36899 Eigenvalues --- 0.37082 0.37322 0.37502 0.37511 0.37705 Eigenvalues --- 0.37834 0.37975 0.38166 0.38457 0.38741 Eigenvalues --- 0.39799 0.41129 0.42035 0.43450 0.43566 Eigenvalues --- 0.44401 0.44786 0.45682 0.46348 0.47692 Eigenvalues --- 0.48102 0.48409 0.48607 0.48687 0.50256 Eigenvalues --- 0.50694 0.51915 0.53089 0.54426 0.55017 Eigenvalues --- 0.59067 0.62971 1.26834 Angle between quadratic step and forces= 75.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30476 0.00000 0.00000 0.00000 0.00000 3.30476 R2 3.23529 0.00000 0.00000 -0.00000 -0.00000 3.23529 R3 2.55483 -0.00000 0.00000 -0.00000 -0.00000 2.55483 R4 2.52788 0.00000 0.00000 0.00000 0.00000 2.52788 R5 2.65031 -0.00000 0.00000 -0.00000 -0.00000 2.65031 R6 1.84495 -0.00000 0.00000 -0.00000 -0.00000 1.84495 R7 2.54934 -0.00000 0.00000 -0.00000 -0.00000 2.54934 R8 2.73466 -0.00000 0.00000 -0.00000 -0.00000 2.73466 R9 2.53605 0.00000 0.00000 0.00000 0.00000 2.53605 R10 2.45073 -0.00000 0.00000 -0.00000 -0.00000 2.45073 R11 2.59984 -0.00000 0.00000 0.00000 0.00000 2.59984 R12 2.50027 -0.00000 0.00000 -0.00000 -0.00000 2.50027 R13 2.49784 0.00000 0.00000 0.00000 0.00000 2.49784 R14 2.55493 -0.00000 0.00000 -0.00000 -0.00000 2.55493 R15 2.19629 0.00000 0.00000 0.00000 0.00000 2.19629 R16 2.94849 -0.00000 0.00000 0.00000 0.00000 2.94849 R17 2.92090 0.00000 0.00000 0.00000 0.00000 2.92090 R18 2.89767 -0.00000 0.00000 -0.00000 -0.00000 2.89767 R19 2.89037 0.00000 0.00000 -0.00000 -0.00000 2.89037 R20 2.84238 0.00000 0.00000 0.00000 0.00000 2.84238 R21 2.06895 0.00000 0.00000 -0.00000 -0.00000 2.06895 R22 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R23 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R24 2.63547 -0.00000 0.00000 -0.00000 -0.00000 2.63547 R25 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R26 2.06147 0.00000 0.00000 -0.00000 -0.00000 2.06147 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61613 -0.00000 0.00000 -0.00000 -0.00000 2.61613 R30 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R31 2.04892 0.00000 0.00000 0.00000 0.00000 2.04892 R32 2.59409 0.00000 0.00000 0.00000 0.00000 2.59409 R33 2.77719 0.00000 0.00000 0.00000 0.00000 2.77719 R34 2.62056 -0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04726 -0.00000 0.00000 -0.00000 -0.00000 2.04726 R36 2.61876 0.00000 0.00000 0.00000 0.00000 2.61876 R37 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R38 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R39 2.04199 0.00000 0.00000 -0.00000 -0.00000 2.04199 R40 2.64955 0.00000 0.00000 0.00000 0.00000 2.64955 R41 2.64901 -0.00000 0.00000 0.00000 0.00000 2.64901 R42 2.04335 -0.00000 0.00000 -0.00000 -0.00000 2.04335 R43 2.61630 -0.00000 0.00000 -0.00000 -0.00000 2.61630 R44 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R45 2.61806 -0.00000 0.00000 -0.00000 -0.00000 2.61806 R46 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R47 2.64913 -0.00000 0.00000 -0.00000 -0.00000 2.64913 R48 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R49 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70060 -0.00000 0.00000 -0.00000 -0.00000 2.70060 A1 1.56214 -0.00000 0.00000 -0.00000 -0.00000 1.56214 A2 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A4 1.91007 -0.00000 0.00000 -0.00000 -0.00000 1.91007 A5 2.27549 -0.00000 0.00000 -0.00000 -0.00000 2.27549 A6 1.95741 0.00000 0.00000 0.00000 0.00000 1.95741 A7 1.79221 0.00000 0.00000 0.00000 0.00000 1.79221 A8 1.79021 -0.00000 0.00000 0.00000 0.00000 1.79021 A9 1.87352 0.00000 0.00000 -0.00000 -0.00000 1.87352 A10 1.90502 0.00000 0.00000 -0.00000 -0.00000 1.90502 A11 1.93255 -0.00000 0.00000 0.00000 0.00000 1.93255 A12 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A13 1.90674 0.00000 0.00000 0.00000 0.00000 1.90674 A14 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A15 1.93926 0.00000 0.00000 -0.00000 -0.00000 1.93926 A16 1.96766 -0.00000 0.00000 -0.00000 -0.00000 1.96765 A17 1.85587 -0.00000 0.00000 0.00000 0.00000 1.85587 A18 1.91893 0.00000 0.00000 0.00000 0.00000 1.91893 A19 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A20 1.87451 0.00000 0.00000 0.00000 0.00000 1.87451 A21 1.94468 0.00000 0.00000 -0.00000 -0.00000 1.94468 A22 1.89453 -0.00000 0.00000 -0.00000 -0.00000 1.89453 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89300 -0.00000 0.00000 0.00000 0.00000 1.89300 A25 1.94487 -0.00000 0.00000 0.00000 0.00000 1.94487 A26 1.90771 0.00000 0.00000 -0.00000 -0.00000 1.90771 A27 2.14875 0.00000 0.00000 -0.00000 -0.00000 2.14875 A28 2.10478 -0.00000 0.00000 -0.00000 -0.00000 2.10478 A29 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 A30 1.92060 -0.00000 0.00000 0.00000 0.00000 1.92060 A31 1.93095 0.00000 0.00000 -0.00000 -0.00000 1.93095 A32 1.92120 0.00000 0.00000 0.00000 0.00000 1.92120 A33 1.90066 -0.00000 0.00000 -0.00000 -0.00000 1.90066 A34 1.89733 -0.00000 0.00000 -0.00000 -0.00000 1.89733 A35 1.89247 -0.00000 0.00000 0.00000 0.00000 1.89247 A36 1.98245 0.00000 0.00000 -0.00000 -0.00000 1.98245 A37 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A38 2.18989 0.00000 0.00000 0.00000 0.00000 2.18989 A39 2.08238 -0.00000 0.00000 -0.00000 -0.00000 2.08238 A40 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A41 2.15840 0.00000 0.00000 -0.00000 -0.00000 2.15840 A42 2.13366 -0.00000 0.00000 -0.00000 -0.00000 2.13366 A43 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00019 0.00000 0.00000 -0.00000 -0.00000 2.00019 A46 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A47 2.20817 -0.00000 0.00000 0.00000 0.00000 2.20817 A48 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 A49 2.11134 -0.00000 0.00000 0.00000 0.00000 2.11134 A50 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06781 -0.00000 0.00000 -0.00000 -0.00000 2.06781 A52 2.12249 0.00000 0.00000 -0.00000 -0.00000 2.12249 A53 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A54 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92836 A55 2.14378 0.00000 0.00000 -0.00000 -0.00000 2.14378 A56 2.21103 0.00000 0.00000 0.00000 0.00000 2.21103 A57 1.92256 -0.00000 0.00000 0.00000 0.00000 1.92256 A58 2.10819 -0.00000 0.00000 -0.00000 -0.00000 2.10819 A59 2.25243 0.00000 0.00000 0.00000 0.00000 2.25243 A60 2.06952 0.00000 0.00000 0.00000 0.00000 2.06952 A61 2.08599 -0.00000 0.00000 -0.00000 -0.00000 2.08599 A62 2.12767 -0.00000 0.00000 0.00000 0.00000 2.12767 A63 2.12675 0.00000 0.00000 0.00000 0.00000 2.12675 A64 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A65 2.07336 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A66 2.00389 0.00000 0.00000 0.00000 0.00000 2.00389 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15671 -0.00000 0.00000 -0.00000 -0.00000 2.15671 A69 2.10936 -0.00000 0.00000 0.00000 0.00000 2.10936 A70 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A71 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A72 2.10870 -0.00000 0.00000 0.00000 0.00000 2.10870 A73 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A74 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A75 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A79 2.10069 -0.00000 0.00000 -0.00000 -0.00000 2.10069 A80 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A81 2.09096 0.00000 0.00000 -0.00000 -0.00000 2.09096 A82 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A83 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 A85 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D1 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D2 3.12627 0.00000 0.00000 0.00000 0.00000 3.12627 D3 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D4 3.13251 -0.00000 0.00000 0.00001 0.00001 3.13251 D5 -2.79521 0.00000 0.00000 -0.00000 -0.00000 -2.79521 D6 -0.71522 -0.00000 0.00000 -0.00000 -0.00000 -0.71522 D7 1.40802 -0.00000 0.00000 -0.00000 -0.00000 1.40802 D8 3.10170 0.00000 0.00000 0.00000 0.00000 3.10170 D9 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D10 -0.99481 0.00000 0.00000 0.00000 0.00000 -0.99481 D11 1.08858 0.00000 0.00000 0.00000 0.00000 1.08858 D12 -3.13180 -0.00000 0.00000 0.00000 0.00000 -3.13180 D13 2.09518 0.00000 0.00000 0.00000 0.00000 2.09518 D14 -2.10462 0.00000 0.00000 0.00000 0.00000 -2.10461 D15 -0.04182 -0.00000 0.00000 0.00000 0.00000 -0.04181 D16 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D17 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D18 -3.10138 -0.00000 0.00000 -0.00000 -0.00000 -3.10138 D19 0.04695 0.00000 0.00000 -0.00000 -0.00000 0.04695 D20 -0.00632 -0.00000 0.00000 -0.00000 -0.00000 -0.00632 D21 -3.12500 -0.00000 0.00000 -0.00000 -0.00000 -3.12500 D22 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D23 -3.13379 0.00000 0.00000 -0.00000 -0.00000 -3.13379 D24 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D25 3.14034 -0.00000 0.00000 -0.00000 -0.00000 3.14034 D26 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D27 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D30 -0.90634 -0.00000 0.00000 -0.00000 -0.00000 -0.90634 D31 1.25681 0.00000 0.00000 -0.00000 -0.00000 1.25681 D32 -2.97677 -0.00000 0.00000 -0.00000 -0.00000 -2.97677 D33 -2.97694 -0.00000 0.00000 -0.00000 -0.00000 -2.97694 D34 -0.81379 0.00000 0.00000 -0.00000 -0.00000 -0.81379 D35 1.23581 -0.00000 0.00000 -0.00000 -0.00000 1.23581 D36 1.19012 -0.00000 0.00000 -0.00000 -0.00000 1.19012 D37 -2.92991 0.00000 0.00000 -0.00000 -0.00000 -2.92991 D38 -0.88031 -0.00000 0.00000 -0.00000 -0.00000 -0.88031 D39 1.17239 0.00000 0.00000 0.00000 0.00000 1.17239 D40 -0.91191 -0.00000 0.00000 0.00000 0.00000 -0.91191 D41 -3.01261 0.00000 0.00000 0.00000 0.00000 -3.01261 D42 -3.05965 0.00000 0.00000 -0.00000 -0.00000 -3.05965 D43 1.13923 -0.00000 0.00000 -0.00000 -0.00000 1.13923 D44 -0.96147 0.00000 0.00000 -0.00000 -0.00000 -0.96147 D45 -0.95496 0.00000 0.00000 0.00000 0.00000 -0.95496 D46 -3.03926 -0.00000 0.00000 0.00000 0.00000 -3.03926 D47 1.14323 0.00000 0.00000 0.00000 0.00000 1.14323 D48 -3.08486 -0.00000 0.00000 -0.00000 -0.00000 -3.08486 D49 0.06346 -0.00000 0.00000 -0.00000 -0.00000 0.06345 D50 1.13851 -0.00000 0.00000 -0.00000 -0.00000 1.13851 D51 -1.99636 -0.00000 0.00000 -0.00000 -0.00000 -1.99636 D52 -0.97386 0.00000 0.00000 -0.00000 -0.00000 -0.97386 D53 2.17445 0.00000 0.00000 -0.00000 -0.00000 2.17445 D54 1.12449 -0.00000 0.00000 -0.00000 -0.00000 1.12449 D55 -0.97662 -0.00000 0.00000 -0.00000 -0.00000 -0.97662 D56 -3.06792 -0.00000 0.00000 -0.00000 -0.00000 -3.06792 D57 -1.06613 0.00000 0.00000 -0.00000 -0.00000 -1.06613 D58 3.11594 0.00000 0.00000 -0.00000 -0.00000 3.11594 D59 1.02464 0.00000 0.00000 -0.00000 -0.00000 1.02464 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06425 -0.00000 0.00000 -0.00000 -0.00000 1.06425 D62 -1.02705 -0.00000 0.00000 -0.00000 -0.00000 -1.02705 D63 1.93086 -0.00000 0.00000 -0.00001 -0.00001 1.93084 D64 -1.23521 -0.00000 0.00000 -0.00001 -0.00001 -1.23523 D65 -2.17800 -0.00000 0.00000 -0.00001 -0.00001 -2.17801 D66 0.93911 -0.00000 0.00000 -0.00001 -0.00001 0.93910 D67 -0.10771 -0.00000 0.00000 -0.00001 -0.00001 -0.10773 D68 3.00940 0.00000 0.00000 -0.00001 -0.00001 3.00939 D69 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D70 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D71 3.13637 -0.00000 0.00000 0.00000 0.00000 3.13637 D72 -0.00486 0.00000 0.00000 0.00000 0.00000 -0.00486 D73 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D74 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D75 0.00382 0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12892 -0.00000 0.00000 -0.00000 -0.00000 -3.12892 D77 -3.13901 -0.00000 0.00000 -0.00000 -0.00000 -3.13901 D78 0.00279 0.00000 0.00000 -0.00000 -0.00000 0.00279 D79 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D80 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13916 D81 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D82 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D83 3.13223 0.00000 0.00000 -0.00000 -0.00000 3.13223 D84 -0.00866 0.00000 0.00000 -0.00000 -0.00000 -0.00867 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13444 -0.00000 0.00000 -0.00001 -0.00001 -3.13445 D87 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D88 0.00159 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D89 -3.03699 -0.00000 0.00000 -0.00005 -0.00005 -3.03704 D90 0.10540 -0.00000 0.00000 -0.00005 -0.00005 0.10535 D91 0.11038 -0.00000 0.00000 -0.00005 -0.00005 0.11033 D92 -3.03042 -0.00000 0.00000 -0.00005 -0.00005 -3.03047 D93 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D96 -3.14014 0.00000 0.00000 -0.00000 -0.00000 -3.14014 D97 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D98 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D99 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D100 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D101 -3.13586 0.00000 0.00000 -0.00000 -0.00000 -3.13586 D102 0.01417 -0.00000 0.00000 -0.00001 -0.00001 0.01416 D103 0.00494 0.00000 0.00000 -0.00000 -0.00000 0.00494 D104 -3.12822 -0.00000 0.00000 -0.00001 -0.00001 -3.12822 D105 3.13674 0.00000 0.00000 0.00000 0.00000 3.13675 D106 -0.00285 -0.00000 0.00000 0.00000 0.00000 -0.00284 D107 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D108 3.13951 -0.00000 0.00000 0.00000 0.00000 3.13952 D109 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D110 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D111 3.13084 -0.00000 0.00000 0.00000 0.00000 3.13084 D112 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D113 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D114 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D117 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D118 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D120 -0.00327 0.00000 0.00000 0.00000 0.00000 -0.00327 D121 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00183 D122 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D124 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-9.164516D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7488 -DE/DX = 0.0 ! ! R2 R(1,22) 1.712 -DE/DX = 0.0 ! ! R3 R(2,16) 1.352 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3377 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4025 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9763 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3491 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4471 -DE/DX = 0.0 ! ! R9 R(5,21) 1.342 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2969 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3758 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3231 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3218 -DE/DX = 0.0 ! ! R14 R(8,25) 1.352 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1622 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5603 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5457 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5295 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5041 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0948 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0932 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0901 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3946 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3961 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0931 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3844 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3908 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3727 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4696 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3867 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3858 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0813 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4021 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4018 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0813 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3845 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0852 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3854 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0844 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4019 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4008 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4291 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5041 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.2589 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1318 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4388 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3761 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1511 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.686 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5714 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3449 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1494 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.727 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9842 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2481 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3375 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1114 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.7383 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3336 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9465 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.1242 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.4013 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.422 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.5485 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6168 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.461 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.433 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3037 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.1145 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.5949 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2895 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.0423 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6355 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0764 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8996 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.709 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4304 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5863 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.929 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.4717 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3117 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0211 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6672 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2496 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.635 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.1134 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6027 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8779 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5186 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.41 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9711 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6189 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4767 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6096 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9136 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4868 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8293 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6826 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1544 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7903 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0547 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.575 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.5185 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9064 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8539 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3515 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7946 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8144 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6146 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5702 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8575 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3312 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8096 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8195 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.678 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.5024 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8493 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3714 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7789 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8753 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3606 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.764 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8031 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0148 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.182 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9424 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.976 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3683 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.1221 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2631 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.4799 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.1535 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -40.9792 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.6734 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.7145 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.1027 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.9983 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.3712 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.4391 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.045 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -120.5855 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -2.3958 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.4079 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.9787 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.6963 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.6903 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3621 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.0495 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1547 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5529 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2345 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.9281 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.5101 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.8949 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4698 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8434 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -51.9293 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.01 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.5563 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.5662 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.6269 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.8067 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.1889 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.8717 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.4381 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 67.173 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.2484 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.6099 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.3053 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 65.2733 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.0882 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.7151 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.1365 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.502 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -176.7495 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.6356 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.2319 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.383 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.7982 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.5869 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.4287 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9564 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.779 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.0847 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5302 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.7076 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.638 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.977 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.8457 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.6292 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.7732 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.7911 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8065 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.1723 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.4253 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0706 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9087 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.7008 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2785 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8591 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3664 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2189 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2738 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8521 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.16 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1276 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8603 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0167 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9769 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4637 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4965 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.125 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.5907 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8064 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0907 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -174.0093 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 6.0361 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.3215 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.6331 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9927 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0955 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0195 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9167 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9553 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1484 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0838 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8125 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6717 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.8113 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.283 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2339 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7223 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.163 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2336 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8811 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.14 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9137 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.3842 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3896 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.042 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8908 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9253 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0075 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0565 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9623 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7187 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1872 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1051 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9892 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9617 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.056 -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 0.283862D+01 0.721504D+01 0.240668D+02 x -0.191573D+01 -0.486930D+01 -0.162422D+02 y -0.113750D+01 -0.289124D+01 -0.964413D+01 z 0.175892D+01 0.447074D+01 0.149128D+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 0.323427D+03 0.479269D+02 0.533259D+02 aniso 0.241392D+03 0.357707D+02 0.398002D+02 xx 0.450218D+03 0.667155D+02 0.742310D+02 yx 0.375946D+02 0.557095D+01 0.619852D+01 yy 0.209394D+03 0.310290D+02 0.345244D+02 zx -0.289083D+02 -0.428377D+01 -0.476634D+01 zy -0.505293D+02 -0.748767D+01 -0.833116D+01 zz 0.310668D+03 0.460363D+02 0.512223D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.83136523 -1.21917032 3.36979319 9 -2.26614850 0.61350908 7.41193024 9 -10.97498352 -0.71040243 8.09697878 8 -2.86828916 -0.24219765 -0.58395524 7 -2.59508121 4.66445369 1.98298009 7 2.72793035 -2.06054749 -0.90531195 7 -3.82250158 4.91292881 -0.23756783 7 -5.00327157 7.99332176 2.45647095 7 9.28071428 -2.31696097 -13.69305819 6 -2.21710585 0.00593393 1.97309644 6 -0.37835631 -2.20329386 2.63028749 6 -0.87993555 2.57122305 2.37673280 6 -4.57072639 -0.17828946 3.65327832 6 -1.48730697 -4.75176668 1.83672765 6 2.19889435 -1.86676831 1.47977524 6 -4.49932644 0.12774819 6.26994598 6 -6.93564681 -0.68767013 2.60045595 6 5.25696944 -1.69140053 -1.38158417 6 -6.60944520 -0.03743044 7.80756401 6 -9.11127224 -0.87422677 4.06322307 6 -3.32895439 6.50677634 3.56375118 6 6.69289664 -1.20660289 0.72373541 6 -8.90724454 -0.54110461 6.65268581 6 6.16231564 -1.83053668 -4.00337479 6 -5.24664052 6.93201159 0.14518182 6 8.74063323 -1.70623115 -4.60083314 6 4.40789739 -2.09317128 -5.97068337 6 9.54966064 -1.82840306 -7.08590300 6 5.19710327 -2.21918178 -8.46377209 6 7.77765715 -2.08524102 -9.03831507 6 8.60545352 -2.21354203 -11.60571166 1 -0.14667710 -2.17548333 4.68604172 1 0.66675037 2.72399824 1.01578365 1 -0.12515721 2.73440485 4.28656595 1 -1.68775277 -4.82737880 -0.21357840 1 -3.34097025 -5.03997919 2.70128046 1 -0.24087913 -6.28545416 2.43761438 1 -3.49223945 1.39862401 -1.15162233 1 -7.03492793 -0.95568592 0.57156651 1 -6.45965632 0.21899150 9.83317229 1 -10.93790476 -1.27128284 3.22503703 1 -2.59801098 6.69347832 5.46266812 1 8.69779146 -0.84311645 0.85787074 1 -6.49079582 7.65580094 -1.30516016 1 10.14086799 -1.52661478 -3.11338395 1 2.41501683 -2.19266079 -5.50428746 1 11.54845536 -1.73344990 -7.53105483 1 3.82687073 -2.41912855 -9.97559749 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.283862D+01 0.721504D+01 0.240668D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.283862D+01 0.721504D+01 0.240668D+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 0.323427D+03 0.479269D+02 0.533259D+02 aniso 0.241392D+03 0.357707D+02 0.398002D+02 xx 0.354261D+03 0.524961D+02 0.584098D+02 yx -0.853179D+01 -0.126428D+01 -0.140670D+01 yy 0.188448D+03 0.279251D+02 0.310709D+02 zx -0.618791D+02 -0.916954D+01 -0.102025D+02 zy 0.226614D+02 0.335808D+01 0.373636D+01 zz 0.427572D+03 0.633596D+02 0.704970D+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,0.7419486118,-1.72 26696842,2.5718603563\F,-3.5632113888,-1.0790252189,1.7511545477\F,-7. 003422394,-1.0859050811,-1.4151623519\O,-0.8610481018,0.2618132134,-1. 2671957093\N,-2.1074151679,2.0324026993,0.7125482731\N,1.5429957422,-1 .0313520631,0.2404322793\N,-1.8032098376,2.7301843617,-0.4012302842\N, -3.4866444333,3.7316953746,0.71366361\N,8.6250176288,0.9791011228,-1.6 668339544\C,-1.5484904002,-0.2196708478,-0.1435628747\C,-0.8885906595, -1.5746675465,0.2601309323\C,-1.4106972911,0.7994879755,1.0103154025\C ,-3.0274948173,-0.4558158375,-0.4722497952\C,-0.8018086641,-2.52329049 55,-0.9365327455\C,0.4728555235,-1.3979967682,0.874658243\C,-3.9618739 589,-0.8711075986,0.4761511421\C,-3.5060231821,-0.2664244242,-1.770075 1384\C,2.6424288008,-0.9778455472,1.0657424841\C,-5.2990274148,-1.0894 582934,0.1917183334\C,-4.8394724938,-0.4733056753,-2.1069793768\C,-3.1 138864457,2.6402959727,1.3594652161\C,2.3938920747,-1.3200564106,2.371 6955026\C,-5.7160820732,-0.8816359965,-1.1143899509\C,3.9354104915,-0. 5682086971,0.4998811539\C,-2.6600009902,3.7373782305,-0.3561778469\C,5 .1185009914,-0.6100772361,1.2511337765\C,3.993885822,-0.1212140175,-0. 8274508587\C,6.3245200347,-0.2128347885,0.6993019902\C,5.1955684128,0. 277650386,-1.389804917\C,6.3704743372,0.2353181798,-0.6281965092\C,7.6 135755201,0.6454380984,-1.2016199287\H,-1.5371008752,-2.0178118358,1.0 228500679\H,-0.3498522935,1.0242473333,1.1488278352\H,-1.8200870346,0. 4055989349,1.940708468\H,-0.1391403207,-2.1068488824,-1.6964474876\H,- 1.7901709634,-2.6802271549,-1.3761649732\H,-0.4067901537,-3.4919721016 ,-0.6195871886\H,-1.0406278905,1.2195205499,-1.3282236724\H,-2.7955230 904,0.0448157102,-2.5276381877\H,-5.9881198659,-1.4099924295,0.9637849 051\H,-5.1998332939,-0.3234453286,-3.1183667771\H,-3.5305218787,2.2620 40151,2.2827541867\H,3.0764629188,-1.3523743209,3.2087692943\H,-2.6792 249506,4.4999013118,-1.1225902331\H,5.1040151658,-0.9635960081,2.27702 53117\H,3.078089127,-0.0914522324,-1.4073382154\H,7.2353801644,-0.2497 86575,1.2873054672\H,5.2319679578,0.6239954911,-2.417285802\\Version=E S64L-G16RevA.03\HF=-1793.7419649\RMSD=8.183e-09\RMSF=6.708e-07\ZeroPoi nt=0.3615889\Thermal=0.3879306\Dipole=-1.9157295,-1.1375008,1.7589228\ DipoleDeriv=-0.3404797,-0.1535119,0.2376158,-0.0660134,0.0635339,0.134 7131,-0.1238782,0.0691676,-0.2858762,-0.449162,-0.016584,-0.2472015,0. 047709,-0.2043178,0.1580011,-0.3397514,0.1242932,-1.0759174,-1.5052076 ,-0.2373296,-0.3192271,-0.2203721,-0.1844154,-0.0384346,-0.2950083,-0. 0387444,-0.2692371,-0.819069,-0.1114522,0.0601103,0.0299503,-0.8404953 ,0.0823296,0.0439231,0.0762942,-0.7190618,-0.2314511,0.1934707,-0.0858 401,0.3175636,-0.6021267,0.0072277,-0.1677043,0.1308428,-0.0887384,-0. 791406,-0.1779991,0.2789415,-0.1667639,-0.3262395,0.1533616,0.1731205, 0.132132,-0.6694799,-0.4699878,0.1967904,0.1687938,0.0513042,-0.339434 6,-0.0573375,0.2980192,-0.3462475,-0.3615225,-0.4658191,0.1946803,0.08 44568,0.1957037,-0.7223567,0.0668402,-0.0036057,0.1977892,-0.4919042,- 0.7314997,-0.1082369,0.1688422,-0.1233491,-0.4093797,0.0434212,0.18238 6,0.040761,-0.4164988,0.7899353,0.1698463,-0.0441252,-0.0479212,0.5739 104,-0.0869779,-0.0828839,-0.0520011,0.4792345,0.1061135,0.0050567,0.0 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